From 6ed2abbee3af3cdb2a570414a1923c2106a4e8e6 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Sun, 26 May 2024 21:25:44 -0600 Subject: [PATCH 01/10] Fixed problem with N vs NO3, for example, converting units with calculated density. Now gives same result for N or NO3. --- mytest/convert_units | 40 ++++++++++ mytest/convert_units.out | 143 +++++++++++++++++++++++++++++++++++ mytest/convert_units_101.sel | 2 + src/Phreeqc.h | 3 + src/basicsubs.cpp | 21 ++++- src/mainsubs.cpp | 2 + src/prep.cpp | 4 + 7 files changed, 212 insertions(+), 3 deletions(-) create mode 100644 mytest/convert_units create mode 100644 mytest/convert_units.out create mode 100644 mytest/convert_units_101.sel diff --git a/mytest/convert_units b/mytest/convert_units new file mode 100644 index 000000000..d7d1558a8 --- /dev/null +++ b/mytest/convert_units @@ -0,0 +1,40 @@ +DATABASE ../database/phreeqc.dat +SELECTED_OUTPUT 101 + -file convert_units_101.sel +USER_PUNCH 101 + -headings Mu SC + -start +10 PUNCH STR_F$(MU, 20, 12) +20 PUNCH STR_F$(SC, 20, 10) + -end +USER_PRINT +10 PRINT "N(5), mol/L: ", TOT("N(5)") / SOLN_VOL +20 PRINT "N(5), mol/kgs: ", TOT("N(5)") / (RHO * SOLN_VOL) +30 PRINT "N(5), mol/kgw: ", TOT("N(5)") +40 PRINT "Mass H2O per kgs: ", TOT("water") / (RHO * SOLN_VOL) +50 PRINT "Mass H2O: ", TOT("water") +60 PRINT "Rho: ", RHO +70 PRINT "Volume, L: ", SOLN_VOL +80 PRINT "Kgs: ", RHO * SOLN_VOL +100 t = SYS("aq", count , name$ , type$ , moles ) +110 FOR i = 1 TO count +120 g = GFW(name$(i)) +130 ts = ts + g * MOL(name$(i)) * TOT("water") +140 NEXT i +150 kgs = TOT("water") + ts*1e-3 +160 PRINT "Kgs, summed: ", kgs +170 PRINT "kgw/kgs: ", TOT("water") / kgs +180 PRINT "mol/kgs: ", 1/kgs +190 PRINT "L/kgs: ", 1/SOLN_VOL +200 PRINT "correct mol/kgs: ", 1*SOLN_VOL / kgs +210 PRINT "correct mol/kgw: ", 1*SOLN_VOL / TOT("water") +300 PRINT "correct kgw/L: ", TOT("water") / soln_vol + + +SOLUTION +-units mol/L +-density 1 calc +pH 3 charge +N(5) 1 as N +-water 0.1 +END \ No newline at end of file diff --git a/mytest/convert_units.out b/mytest/convert_units.out new file mode 100644 index 000000000..79689c792 --- /dev/null +++ b/mytest/convert_units.out @@ -0,0 +1,143 @@ + Input file: convert_units + Output file: convert_units.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + MEAN_GAMMAS + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + DATABASE ../database/phreeqc.dat + SELECTED_OUTPUT 101 + file convert_units_101.sel + USER_PUNCH 101 + headings Mu SC + start + 10 PUNCH STR_F$(MU, 20, 12) + 20 PUNCH STR_F$(SC, 20, 10) + end + USER_PRINT + 10 PRINT "N(5), mol/L: ", TOT("N(5)") / SOLN_VOL + 20 PRINT "N(5), mol/kgs: ", TOT("N(5)") / (RHO * SOLN_VOL) + 30 PRINT "N(5), mol/kgw: ", TOT("N(5)") + 40 PRINT "Mass H2O per kgs: ", TOT("water") / (RHO * SOLN_VOL) + 50 PRINT "Mass H2O: ", TOT("water") + 60 PRINT "Rho: ", RHO + 70 PRINT "Volume, L: ", SOLN_VOL + 80 PRINT "Kgs: ", RHO * SOLN_VOL + 100 t = SYS("aq", count , name$ , type$ , moles ) + 110 FOR i = 1 TO count + 120 g = GFW(name$(i)) + 130 ts = ts + g * MOL(name$(i)) * TOT("water") + 140 NEXT i + 150 kgs = TOT("water") + ts*1e-3 + 160 PRINT "Kgs, summed: ", kgs + 170 PRINT "kgw/kgs: ", TOT("water") / kgs + 180 PRINT "mol/kgs: ", 1/kgs + 190 PRINT "L/kgs: ", 1/SOLN_VOL + 200 PRINT "correct mol/kgs: ", 1*SOLN_VOL / kgs + 210 PRINT "correct mol/kgw: ", 1*SOLN_VOL / TOT("water") + 300 PRINT "correct kgw/L: ", TOT("water") / soln_vol + SOLUTION + units mol/L + density 1 calc + pH 3 charge + N(5) 1 as N + water 0.1 + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +----------------------------------User print----------------------------------- + +N(5), mol/L: 1.0000e+01 +N(5), mol/kgs: 9.7122e+00 +N(5), mol/kgw: 1.0345e+00 +Mass H2O per kgs: 9.3880e-01 +Mass H2O: 1.0000e-01 +Rho: 1.0296e+00 +Volume, L: 1.0345e-01 +Kgs: 1.0652e-01 +Kgs, summed: 1.0652e-01 +kgw/kgs: 9.3880e-01 +mol/kgs: 9.3880e+00 +L/kgs: 9.6662e+00 +correct mol/kgs: 9.7122e-01 +correct mol/kgw: 1.0345e+00 +correct kgw/L: 9.6662e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N(5) 1.035e+00 1.035e-01 + +----------------------------Description of solution---------------------------- + + pH = 0.115 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 346914 + Density (g/cm³) = 1.02964 (Iterated) + Volume (L) = 0.10345 + Viscosity (mPa s) = 0.92116 + Activity of water = 0.965 + Ionic strength (mol/kgw) = 1.035e+00 + Mass of water (kg) = 1.000e-01 + Total alkalinity (eq/kg) = -1.035e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.194e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 9 (54 overall) + Total H = 1.120470e+01 + Total O = 5.860981e+00 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.035e+00 7.679e-01 0.015 -0.115 -0.129 0.00 + OH- 2.206e-14 1.272e-14 -13.656 -13.896 -0.239 -2.05 + H2O 5.551e+01 9.648e-01 1.744 -0.016 0.000 18.07 +H(0) 6.579e-12 + H2 3.289e-12 4.174e-12 -11.483 -11.379 0.103 28.61 +N(5) 1.035e+00 + NO3- 1.035e+00 5.697e-01 0.015 -0.244 -0.259 30.51 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -69.756 -69.652 0.103 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -8.28 -11.38 -3.10 H2 + H2O(g) -1.52 -0.02 1.50 H2O + O2(g) -66.76 -69.65 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + diff --git a/mytest/convert_units_101.sel b/mytest/convert_units_101.sel new file mode 100644 index 000000000..bc49bf390 --- /dev/null +++ b/mytest/convert_units_101.sel @@ -0,0 +1,2 @@ + Mu SC + 1.034529556313 346914.9251999556 diff --git a/src/Phreeqc.h b/src/Phreeqc.h index 225c52bd5..be150845f 100644 --- a/src/Phreeqc.h +++ b/src/Phreeqc.h @@ -1523,6 +1523,7 @@ class Phreeqc int iterations; int gamma_iterations; size_t density_iterations; + LDBLE kgw_kgs; int run_reactions_iterations; int overall_iterations; @@ -1629,6 +1630,8 @@ class Phreeqc int print_viscosity; LDBLE viscos, viscos_0, viscos_0_25; // viscosity of the solution, of pure water, of pure water at 25 C LDBLE density_x; + LDBLE solution_volume_x; + LDBLE solution_mass_x; LDBLE cell_pore_volume; LDBLE cell_porosity; LDBLE cell_volume; diff --git a/src/basicsubs.cpp b/src/basicsubs.cpp index 7b5a6f285..14744601a 100644 --- a/src/basicsubs.cpp +++ b/src/basicsubs.cpp @@ -592,6 +592,8 @@ calc_dens(void) { density_x = rho_0 * (1e3 + M_T / mass_water_aq_x) / (rho_0 * V_solutes / mass_water_aq_x + 1e3); } + solution_mass_x = 1e-3*(M_T + s_h2o->moles * s_h2o->gfw); + solution_volume_x = solution_mass_x / density_x; return density_x; //M_T /= 1e3; //solution_mass = mass_water_aq_x + M_T; @@ -604,7 +606,7 @@ calc_dens(void) } /* VP: Density End */ /* DP: Function for interval halving */ - +#ifdef NOT_USED LDBLE Phreeqc:: f_rho(LDBLE rho_old, void* cookie) /* ---------------------------------------------------------------------- */ @@ -622,7 +624,8 @@ f_rho(LDBLE rho_old, void* cookie) rho = rho + pThis->rho_0; return (rho - rho_old); } - +#endif +#ifdef original /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: calc_solution_volume(void) @@ -653,7 +656,19 @@ calc_solution_volume(void) LDBLE vol = 1e-3 * total_mass / rho; return (vol); } - +#endif +/* ---------------------------------------------------------------------- */ +LDBLE Phreeqc:: +calc_solution_volume(void) +/* ---------------------------------------------------------------------- */ +{ + /* + * Calculates solution volume based on sum of mass of element plus density + */ + LDBLE rho = calc_dens(); + LDBLE vol = solution_volume_x; + return (vol); +} /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: calc_logk_n(const char* name) diff --git a/src/mainsubs.cpp b/src/mainsubs.cpp index e57c6389c..051e85be0 100644 --- a/src/mainsubs.cpp +++ b/src/mainsubs.cpp @@ -409,6 +409,8 @@ initial_solutions(int print) set(TRUE); converge = model(); } + calc_dens(); + kgw_kgs = mass_water_aq_x / solution_mass_x; density_iterations++; if (solution_ref.Get_initial_data()->Get_calc_density()) { diff --git a/src/prep.cpp b/src/prep.cpp index e08cd5f8f..7494dfbed 100644 --- a/src/prep.cpp +++ b/src/prep.cpp @@ -1942,6 +1942,10 @@ convert_units(cxxSolution *solution_ptr) strstr(initial_data_ptr->Get_units().c_str(), "/l") != NULL) { mass_water_aq_x = 1.0 - 1e-3 * sum_solutes; + if (density_iterations > 0) + { + mass_water_aq_x = kgw_kgs; + } if (mass_water_aq_x <= 0) { error_string = sformatf( "Solute mass exceeds solution mass in conversion from /kgs to /kgw.\n" From f35c484720e6df4b77ea68e1d3f3767e4d9e5bb6 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Mon, 27 May 2024 16:33:25 -0600 Subject: [PATCH 02/10] using new density calc --- mytest/Fe+2.out | 3 +- mytest/Fe+2_101.sel | 4 +- mytest/Goldsack.out | 80 +- mytest/Goldsack_101.sel | 34 +- mytest/NH4_2_SO4.out | 83 +- mytest/NH4_2_SO4_101.sel | 38 +- mytest/NaK_ClBr.out | 2 + mytest/NaK_ClBr_101.sel | 22 +- mytest/NaNH4K_ClBrSO4.out | 50 +- mytest/NaNH4K_ClBrSO4_101.sel | 34 +- mytest/NaOH_density.out | 59 +- mytest/NaOH_density_101.sel | 8 +- mytest/Na_MgCl.out | 68 +- mytest/Na_MgCl_101.sel | 44 +- mytest/calc_density.out | 33 +- mytest/calc_density_101.sel | 10 +- mytest/salt_sc | 8 + mytest/salt_sc.out | 2614 ++++++++++++++++++++------------- mytest/salt_sc_101.sel | 132 +- 19 files changed, 1953 insertions(+), 1373 deletions(-) diff --git a/mytest/Fe+2.out b/mytest/Fe+2.out index 68a150a44..5c7293db2 100644 --- a/mytest/Fe+2.out +++ b/mytest/Fe+2.out @@ -1,4 +1,3 @@ -WARNING: Database file from DATABASE keyword is used; command line argument ignored. Input file: Fe+2 Output file: Fe+2.out Database file: ../database/phreeqc.dat @@ -140,7 +139,7 @@ N(5) 7.161e-05 NO3- 7.161e-05 6.887e-05 -4.145 -4.162 -0.017 29.49 Na 1.003e-03 Na+ 1.003e-03 9.657e-04 -2.999 -3.015 -0.017 -1.47 - NaOH 9.772e-21 9.774e-21 -20.010 -20.010 0.000 (0) + NaOH 9.772e-21 9.775e-21 -20.010 -20.010 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 [Fe+2] 1.796e-05 diff --git a/mytest/Fe+2_101.sel b/mytest/Fe+2_101.sel index 22a1662cf..9b60cbe3b 100644 --- a/mytest/Fe+2_101.sel +++ b/mytest/Fe+2_101.sel @@ -1,3 +1,3 @@ Mu SC - 0.001175812673 140.8180623751 - 0.001175811651 140.8177895693 + 0.001175819408 140.8188591795 + 0.001175818386 140.8185863722 diff --git a/mytest/Goldsack.out b/mytest/Goldsack.out index ef8af948b..e4ba639d7 100644 --- a/mytest/Goldsack.out +++ b/mytest/Goldsack.out @@ -1,4 +1,3 @@ -WARNING: Database file from DATABASE keyword is used; command line argument ignored. Input file: Goldsack Output file: Goldsack.out Database file: ../database/Amm.dat @@ -16,6 +15,7 @@ Reading data base. SURFACE_SPECIES MEAN_GAMMAS RATES + END ------------------------------------ Reading input data for simulation 1. ------------------------------------ @@ -103,6 +103,7 @@ Beginning of initial solution calculations. Initial solution 1. + 1 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -166,6 +167,7 @@ O(0) 0.000e+00 Initial solution 2. + 2 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -229,6 +231,7 @@ O(0) 0.000e+00 Initial solution 3. + 3 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -292,6 +295,7 @@ O(0) 0.000e+00 Initial solution 4. + 4 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -355,6 +359,7 @@ O(0) 0.000e+00 Initial solution 5. + 5 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -418,6 +423,7 @@ O(0) 0.000e+00 Initial solution 6. + 6 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -481,6 +487,7 @@ O(0) 0.000e+00 Initial solution 7. + 7 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -494,10 +501,10 @@ Initial solution 7. pH = 6.957 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 95522 + Specific Conductance (µS/cm, 25°C) = 98245 Density (g/cm³) = 1.05713 Volume (L) = 1.02989 - Viscosity (mPa s) = 0.91599 + Viscosity (mPa s) = 0.91594 Activity of water = 0.966 Ionic strength (mol/kgw) = 1.000e+00 Mass of water (kg) = 1.000e+00 @@ -547,6 +554,7 @@ O(0) 0.000e+00 Initial solution 8. + 8 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -560,10 +568,10 @@ Initial solution 8. pH = 6.949 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 169266 + Specific Conductance (µS/cm, 25°C) = 175963 Density (g/cm³) = 1.11249 Volume (L) = 1.05839 - Viscosity (mPa s) = 0.95189 + Viscosity (mPa s) = 0.95182 Activity of water = 0.932 Ionic strength (mol/kgw) = 2.000e+00 Mass of water (kg) = 1.000e+00 @@ -613,6 +621,7 @@ O(0) 0.000e+00 Initial solution 9. + 9 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -626,10 +635,10 @@ Initial solution 9. pH = 6.948 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 227092 + Specific Conductance (µS/cm, 25°C) = 238755 Density (g/cm³) = 1.16378 Volume (L) = 1.08798 - Viscosity (mPa s) = 1.00105 + Viscosity (mPa s) = 1.00097 Activity of water = 0.898 Ionic strength (mol/kgw) = 3.000e+00 Mass of water (kg) = 1.000e+00 @@ -679,6 +688,7 @@ O(0) 0.000e+00 Initial solution 10. + 10 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -692,10 +702,10 @@ Initial solution 10. pH = 6.950 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 270709 + Specific Conductance (µS/cm, 25°C) = 288120 Density (g/cm³) = 1.21134 Volume (L) = 1.11851 - Viscosity (mPa s) = 1.06434 + Viscosity (mPa s) = 1.06424 Activity of water = 0.864 Ionic strength (mol/kgw) = 4.000e+00 Mass of water (kg) = 1.000e+00 @@ -745,6 +755,7 @@ O(0) 0.000e+00 Initial solution 11. + 11 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -758,10 +769,10 @@ Initial solution 11. pH = 6.949 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 201927 + Specific Conductance (µS/cm, 25°C) = 207220 Density (g/cm³) = 1.12531 Volume (L) = 1.07136 - Viscosity (mPa s) = 1.12932 + Viscosity (mPa s) = 1.12929 Activity of water = 0.898 Ionic strength (mol/kgw) = 3.000e+00 Mass of water (kg) = 1.000e+00 @@ -811,6 +822,7 @@ O(0) 0.000e+00 Initial solution 12. + 12 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -824,10 +836,10 @@ Initial solution 12. pH = 6.946 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 252681 + Specific Conductance (µS/cm, 25°C) = 264557 Density (g/cm³) = 1.20110 Volume (L) = 1.10460 - Viscosity (mPa s) = 0.89748 + Viscosity (mPa s) = 0.89735 Activity of water = 0.898 Ionic strength (mol/kgw) = 3.000e+00 Mass of water (kg) = 1.000e+00 @@ -877,6 +889,7 @@ O(0) 0.000e+00 Initial solution 13. + 13 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -946,6 +959,7 @@ S(6) 1.000e+00 Initial solution 14. + 14 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -1015,6 +1029,7 @@ S(6) 1.500e+00 Initial solution 15. + 15 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -1084,6 +1099,7 @@ S(6) 2.250e+00 Initial solution 16. + 16 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -1153,6 +1169,7 @@ S(6) 3.000e+00 Initial solution 17. + 17 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -1222,6 +1239,7 @@ S(6) 3.000e+00 Initial solution 18. + 18 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -1291,6 +1309,7 @@ S(6) 2.500e+00 Initial solution 19. + 19 SI_Arcanite -1.5813e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -1358,6 +1377,7 @@ S(6) 1.000e+00 Initial solution 20. + 20 SI_Arcanite 2.8138e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -1425,6 +1445,7 @@ S(6) 1.500e+00 Initial solution 21. + 21 SI_Arcanite 6.0780e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -1492,6 +1513,7 @@ S(6) 2.000e+00 Initial solution 22. + 22 SI_Arcanite -1.2740e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -1559,6 +1581,7 @@ S(6) 1.250e+00 Initial solution 23. + 23 SI_Arcanite 2.5405e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -1626,6 +1649,7 @@ S(6) 1.250e+00 Initial solution 24. + 24 SI_Arcanite -1.0228e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -1693,6 +1717,7 @@ S(6) 1.500e+00 Initial solution 25. + 25 SI_Arcanite -1.0632e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -1708,10 +1733,10 @@ Initial solution 25. pH = 5.164 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 146851 + Specific Conductance (µS/cm, 25°C) = 150410 Density (g/cm³) = 1.08944 Volume (L) = 1.05999 - Viscosity (mPa s) = 1.01581 + Viscosity (mPa s) = 1.01578 Activity of water = 0.947 Ionic strength (mol/kgw) = 1.788e+00 Mass of water (kg) = 1.000e+00 @@ -1777,6 +1802,7 @@ S(6) 5.000e-01 Initial solution 26. + 26 SI_Arcanite -4.3138e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -1792,10 +1818,10 @@ Initial solution 26. pH = 5.079 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 222112 + Specific Conductance (µS/cm, 25°C) = 231843 Density (g/cm³) = 1.16614 Volume (L) = 1.12301 - Viscosity (mPa s) = 1.23286 + Viscosity (mPa s) = 1.23281 Activity of water = 0.895 Ionic strength (mol/kgw) = 3.405e+00 Mass of water (kg) = 1.000e+00 @@ -1861,6 +1887,7 @@ S(6) 1.000e+00 Initial solution 27. + 27 SI_Arcanite -9.4695e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -1876,10 +1903,10 @@ Initial solution 27. pH = 5.040 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 256329 + Specific Conductance (µS/cm, 25°C) = 272579 Density (g/cm³) = 1.22912 Volume (L) = 1.19141 - Viscosity (mPa s) = 1.58629 + Viscosity (mPa s) = 1.58623 Activity of water = 0.843 Ionic strength (mol/kgw) = 4.957e+00 Mass of water (kg) = 1.000e+00 @@ -1945,6 +1972,7 @@ S(6) 1.500e+00 Initial solution 28. + 28 SI_Arcanite -8.5206e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -1960,10 +1988,10 @@ Initial solution 28. pH = 5.140 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 186229 + Specific Conductance (µS/cm, 25°C) = 192544 Density (g/cm³) = 1.12348 Volume (L) = 1.08037 - Viscosity (mPa s) = 1.06591 + Viscosity (mPa s) = 1.06586 Activity of water = 0.922 Ionic strength (mol/kgw) = 2.478e+00 Mass of water (kg) = 1.000e+00 @@ -2029,6 +2057,7 @@ S(6) 5.000e-01 Initial solution 29. + 29 SI_Arcanite -5.0903e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -2044,10 +2073,10 @@ Initial solution 29. pH = 5.163 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 182084 + Specific Conductance (µS/cm, 25°C) = 189309 Density (g/cm³) = 1.12617 Volume (L) = 1.07825 - Viscosity (mPa s) = 1.01598 + Viscosity (mPa s) = 1.01592 Activity of water = 0.930 Ionic strength (mol/kgw) = 2.280e+00 Mass of water (kg) = 1.000e+00 @@ -2113,6 +2142,7 @@ S(6) 5.000e-01 Initial solution 30. + 30 SI_Arcanite -2.6539e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -2128,10 +2158,10 @@ Initial solution 30. pH = 5.066 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 234294 + Specific Conductance (µS/cm, 25°C) = 243733 Density (g/cm³) = 1.17604 Volume (L) = 1.14489 - Viscosity (mPa s) = 1.30948 + Viscosity (mPa s) = 1.30944 Activity of water = 0.893 Ionic strength (mol/kgw) = 3.642e+00 Mass of water (kg) = 1.000e+00 diff --git a/mytest/Goldsack_101.sel b/mytest/Goldsack_101.sel index 831b933b0..5727e56a2 100644 --- a/mytest/Goldsack_101.sel +++ b/mytest/Goldsack_101.sel @@ -2,20 +2,20 @@ 1.000000146505 97172.0846859914 0.9280920455 2.000000153301 173903.2836319239 0.9761521565 3.000000156391 235671.0585898113 1.0375251629 - 4.000000157320 284005.1716973120 1.1130169572 - 5.000000156894 320419.4674023480 1.2031207784 - 3.000000156391 262783.4549636914 0.9493124851 - 1.000000148572 95522.5069203134 0.9159939431 - 2.000000154834 169266.9715312689 0.9518896299 - 3.000000157266 227092.7428152536 1.0010547228 - 4.000000157764 270709.7452363729 1.0643428281 - 3.000000156681 201927.8193885184 1.1293203350 - 3.000000157857 252681.9205208138 0.8974821752 + 4.000000157320 284005.1716973122 1.1130169572 + 5.000000156894 320419.4674023482 1.2031207784 + 3.000000156391 262783.4549636915 0.9493124851 + 1.000000148572 98245.9434792946 0.9159432130 + 2.000000154834 175963.3835199137 0.9518178867 + 3.000000157266 238755.5338913075 1.0009668557 + 4.000000157764 288120.1062741245 1.0642413678 + 3.000000156681 207220.1936713207 1.1292887983 + 3.000000157857 264557.4470803356 0.8973480402 1.563224081892 111968.6702431299 1.2149573400 - 2.222017027728 153898.3698556123 1.3433203564 + 2.222017027728 153898.3698556124 1.3433203564 3.094258770377 197400.6940837194 1.6691524140 3.915507695684 239622.7082662762 2.0727059410 - 3.985848388425 251640.1713576085 1.7502361940 + 3.985848388425 251640.1713576086 1.7502361940 3.422991626001 221516.5804727757 1.6188777422 1.794778033675 141154.3304914952 1.1049917511 2.611188227098 195726.9905357990 1.1799548775 @@ -23,9 +23,9 @@ 2.152855659898 165315.7345589669 1.1444092896 2.262837484641 172862.1401477423 1.1549496771 2.490497934628 186890.6557892666 1.1783331163 - 1.787582727362 146851.6690346884 1.0158094884 - 3.405353359221 222112.7071273207 1.2328586508 - 4.956719314079 256329.1962333906 1.5862855775 - 2.477685760903 186229.6693133583 1.0659052729 - 2.279946190134 182084.6563216079 1.0159843909 - 3.641777952830 234294.9197177590 1.3094801658 + 1.787582727362 150410.9230833254 1.0157752749 + 3.405353359221 231843.9351707701 1.2328106491 + 4.956719314079 272579.2991272743 1.5862270470 + 2.477685760903 192544.0637346264 1.0658610002 + 2.279946190134 189309.9236164440 1.0159248928 + 3.641777952830 243733.3686806768 1.3094351185 diff --git a/mytest/NH4_2_SO4.out b/mytest/NH4_2_SO4.out index fe99c5f96..a8111c33f 100644 --- a/mytest/NH4_2_SO4.out +++ b/mytest/NH4_2_SO4.out @@ -1,4 +1,3 @@ -WARNING: Database file from DATABASE keyword is used; command line argument ignored. Input file: NH4_2_SO4 Output file: NH4_2_SO4.out Database file: ../database/Amm.dat @@ -16,6 +15,7 @@ Reading data base. SURFACE_SPECIES MEAN_GAMMAS RATES + END ------------------------------------ Reading input data for simulation 1. ------------------------------------ @@ -69,11 +69,11 @@ Reading input data for simulation 2. -chart_title "Handbook of Chemistry data of (NH4)2SO4, 20 oC" -axis_titles "molality" "rho (kg/L) or viscos / viscos_0" "specific conductance / (mmho/cm)" -headings rho visc/visc_0 SC - 10 DATA 1.0012, 1.0042, 1.0101, 1.0160, 1.0220, 1.0279, 1.0338, 1.0397, 1.0456, 1.0515, 1.0574, 1.0691, 1.0808, 1.0924, 1.1039, 1.1154, 1.1269, 1.1383, 1.1496 # rho + 10 DATA 1.0012, 1.0042, 1.0101, 1.0160, 1.0220, 1.0279, 1.0338, 1.0397, 1.0456, 1.0515, 1.0574, 1.0691, 1.0808, 1.0924, 1.1039, 1.1154, 1.1269, 1.1383, 1.1496 20 dim dens(50) : restore 10 : for i = 1 to cell_no : read dens(i) : next i - 30 DATA 1.006, 1.012, 1.025, 1.039, 1.055, 1.071, 1.088, 1.106, 1.125, 1.145, 1.166, 1.208, 1.253, 1.302, 1.356, 1.418, 1.487, 1.563, 1.647 # visc/visc_0 + 30 DATA 1.006, 1.012, 1.025, 1.039, 1.055, 1.071, 1.088, 1.106, 1.125, 1.145, 1.166, 1.208, 1.253, 1.302, 1.356, 1.418, 1.487, 1.563, 1.647 40 dim v_v0(50) : restore 30 : for i = 1 to cell_no : read v_v0(i) : next i - 50 DATA 7.4, 14.2, 25.7, 36.7, 47.2, 57.4, 67.4, 77, 86.3, 95.5, 105, 122, 139, 156, 171, 185, 198, 210, 220 # sc*1e3 + 50 DATA 7.4, 14.2, 25.7, 36.7, 47.2, 57.4, 67.4, 77, 86.3, 95.5, 105, 122, 139, 156, 171, 185, 198, 210, 220 60 dim cond(50) : restore 50 : for i = 1 to cell_no : read cond(i) : next i 62 put((1 - rho / dens(cell_no))^2 + get(1), 1) : put((1 - viscos / viscos_0 / v_v0(cell_no ))^2 + get(2), 2) : put((1 - sc / 1e3 / cond(cell_no ))^2 + get(3), 3) 64 x = tot("S") @@ -127,7 +127,7 @@ Initial solution 1. Temperature (°C) = 20.00 Electrical balance (eq) = -9.101e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 5 (20 overall) + Iterations = 5 (15 overall) Total H = 1.110887e+02 Total O = 5.565879e+01 @@ -188,7 +188,7 @@ Initial solution 2. Temperature (°C) = 20.00 Electrical balance (eq) = -6.959e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 5 (40 overall) + Iterations = 5 (35 overall) Total H = 1.111653e+02 Total O = 5.581196e+01 @@ -249,7 +249,7 @@ Initial solution 3. Temperature (°C) = 20.00 Electrical balance (eq) = -3.309e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 5 (65 overall) + Iterations = 5 (55 overall) Total H = 1.113215e+02 Total O = 5.612432e+01 @@ -310,7 +310,7 @@ Initial solution 4. Temperature (°C) = 20.00 Electrical balance (eq) = -2.312e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 5 (90 overall) + Iterations = 5 (80 overall) Total H = 1.114811e+02 Total O = 5.644357e+01 @@ -367,11 +367,11 @@ Initial solution 5. Activity of water = 0.986 Ionic strength (mol/kgw) = 6.437e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.009e-15 + Total alkalinity (eq/kg) = 2.912e-15 Temperature (°C) = 20.00 Electrical balance (eq) = -1.254e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 (120 overall) + Iterations = 6 (110 overall) Total H = 1.116422e+02 Total O = 5.676582e+01 @@ -428,11 +428,11 @@ Initial solution 6. Activity of water = 0.983 Ionic strength (mol/kgw) = 7.875e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.491e-18 + Total alkalinity (eq/kg) = 3.637e-17 Temperature (°C) = 20.00 - Electrical balance (eq) = -7.716e-14 + Electrical balance (eq) = -7.710e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 (162 overall) + Iterations = 7 (145 overall) Total H = 1.118091e+02 Total O = 5.709958e+01 @@ -489,11 +489,11 @@ Initial solution 7. Activity of water = 0.980 Ionic strength (mol/kgw) = 9.273e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.851e-14 + Total alkalinity (eq/kg) = 2.853e-14 Temperature (°C) = 20.00 Electrical balance (eq) = -1.060e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 (204 overall) + Iterations = 7 (187 overall) Total H = 1.119777e+02 Total O = 5.743675e+01 @@ -550,11 +550,11 @@ Initial solution 8. Activity of water = 0.976 Ionic strength (mol/kgw) = 1.067e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 6.055e-14 + Total alkalinity (eq/kg) = 6.031e-14 Temperature (°C) = 20.00 Electrical balance (eq) = -1.938e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 (246 overall) + Iterations = 7 (229 overall) Total H = 1.121523e+02 Total O = 5.778603e+01 @@ -611,11 +611,11 @@ Initial solution 9. Activity of water = 0.973 Ionic strength (mol/kgw) = 1.204e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 9.125e-14 + Total alkalinity (eq/kg) = 9.115e-14 Temperature (°C) = 20.00 Electrical balance (eq) = -2.076e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 (288 overall) + Iterations = 7 (271 overall) Total H = 1.123289e+02 Total O = 5.813913e+01 @@ -672,11 +672,11 @@ Initial solution 10. Activity of water = 0.970 Ionic strength (mol/kgw) = 1.341e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.104e-13 + Total alkalinity (eq/kg) = 1.102e-13 Temperature (°C) = 20.00 Electrical balance (eq) = -1.538e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 (337 overall) + Iterations = 7 (320 overall) Total H = 1.125096e+02 Total O = 5.850058e+01 @@ -737,7 +737,7 @@ Initial solution 11. Temperature (°C) = 20.00 Electrical balance (eq) = -7.881e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 (386 overall) + Iterations = 7 (369 overall) Total H = 1.126946e+02 Total O = 5.887064e+01 @@ -794,11 +794,11 @@ Initial solution 12. Activity of water = 0.959 Ionic strength (mol/kgw) = 1.750e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 7.082e-14 + Total alkalinity (eq/kg) = 7.057e-14 Temperature (°C) = 20.00 Electrical balance (eq) = 7.397e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 7 (435 overall) + Iterations = 7 (418 overall) Total H = 1.130782e+02 Total O = 5.963774e+01 @@ -855,11 +855,11 @@ Initial solution 13. Activity of water = 0.951 Ionic strength (mol/kgw) = 2.023e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.452e-14 + Total alkalinity (eq/kg) = 2.440e-14 Temperature (°C) = 20.00 Electrical balance (eq) = 8.476e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 7 (491 overall) + Iterations = 7 (474 overall) Total H = 1.134784e+02 Total O = 6.043822e+01 @@ -916,11 +916,11 @@ Initial solution 14. Activity of water = 0.944 Ionic strength (mol/kgw) = 2.300e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.301e-15 + Total alkalinity (eq/kg) = 4.603e-15 Temperature (°C) = 20.00 Electrical balance (eq) = 6.549e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 7 (547 overall) + Iterations = 7 (530 overall) Total H = 1.138989e+02 Total O = 6.127918e+01 @@ -977,11 +977,11 @@ Initial solution 15. Activity of water = 0.936 Ionic strength (mol/kgw) = 2.580e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 7.776e-16 + Total alkalinity (eq/kg) = -2.735e-16 Temperature (°C) = 20.00 - Electrical balance (eq) = -2.323e-12 + Electrical balance (eq) = -2.324e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 (603 overall) + Iterations = 7 (593 overall) Total H = 1.143386e+02 Total O = 6.215861e+01 @@ -1038,11 +1038,11 @@ Initial solution 16. Activity of water = 0.927 Ionic strength (mol/kgw) = 2.865e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 6.482e-16 + Total alkalinity (eq/kg) = -2.396e-16 Temperature (°C) = 20.00 - Electrical balance (eq) = -4.257e-13 + Electrical balance (eq) = -4.260e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 (665 overall) + Iterations = 7 (656 overall) Total H = 1.147990e+02 Total O = 6.307933e+01 @@ -1099,11 +1099,11 @@ Initial solution 17. Activity of water = 0.919 Ionic strength (mol/kgw) = 3.157e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.613e-14 + Total alkalinity (eq/kg) = 2.518e-14 Temperature (°C) = 20.00 Electrical balance (eq) = -6.581e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 (730 overall) + Iterations = 7 (729 overall) Total H = 1.152842e+02 Total O = 6.404970e+01 @@ -1160,11 +1160,11 @@ Initial solution 18. Activity of water = 0.910 Ionic strength (mol/kgw) = 3.455e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.362e-14 + Total alkalinity (eq/kg) = 3.258e-14 Temperature (°C) = 20.00 Electrical balance (eq) = -1.143e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 8 (803 overall) + Iterations = 8 (811 overall) Total H = 1.157935e+02 Total O = 6.506829e+01 @@ -1203,6 +1203,9 @@ S(6) 2.391e+00 Initial solution 19. +s.d. in density 0.05 % +s.d. in viscosity 1.84 % +s.d. in conductivity 4.64 % -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -1221,11 +1224,11 @@ Initial solution 19. Activity of water = 0.900 Ionic strength (mol/kgw) = 3.764e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 8.357e-14 + Total alkalinity (eq/kg) = 8.324e-14 Temperature (°C) = 20.00 Electrical balance (eq) = -2.319e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 (893 overall) + Iterations = 9 (909 overall) Total H = 1.163316e+02 Total O = 6.614464e+01 diff --git a/mytest/NH4_2_SO4_101.sel b/mytest/NH4_2_SO4_101.sel index 1652f9019..eb38a269a 100644 --- a/mytest/NH4_2_SO4_101.sel +++ b/mytest/NH4_2_SO4_101.sel @@ -1,20 +1,20 @@ Mu SC - 0.097971671685 8076.5588620885 - 0.184504432336 15026.0886615933 - 0.345808116774 27725.3131919036 - 0.498257282811 39422.3580372313 - 0.643659202202 50287.9751011428 - 0.787511031081 60746.9913304693 - 0.927272837692 70625.2952907865 - 1.067175185939 80224.8251955694 - 1.204339516804 89359.5490717608 - 1.340902711171 98187.9358959786 - 1.477200763527 106741.7224988048 - 1.750099099565 123135.2018481153 - 2.023354664856 138650.0609151848 - 2.300099335278 153550.6123882900 - 2.580134694592 167902.7174742344 - 2.864716982028 181838.8124931310 - 3.156599287607 195537.5993969444 - 3.455436228942 209003.8374237556 - 3.764045249993 222358.1450717696 + 0.097971671830 8076.5588738170 + 0.184504431861 15026.0886237178 + 0.345808117162 27725.3132220696 + 0.498257279987 39422.3578233687 + 0.643659196858 50287.9747071565 + 0.787511032992 60746.9914674809 + 0.927272834248 70625.2950508231 + 1.067175184803 80224.8251187444 + 1.204339522557 89359.5494492077 + 1.340902702454 98187.9353407743 + 1.477200753446 106741.7218754074 + 1.750099086680 123135.2010960650 + 2.023354654496 138650.0603427201 + 2.300099333160 153550.6122770897 + 2.580134694396 167902.7174644000 + 2.864716964632 181838.8116594542 + 3.156599253950 195537.5978494331 + 3.455436189750 209003.8356927816 + 3.764045232277 222358.1443209022 diff --git a/mytest/NaK_ClBr.out b/mytest/NaK_ClBr.out index 4ce807093..ba0553e27 100644 --- a/mytest/NaK_ClBr.out +++ b/mytest/NaK_ClBr.out @@ -2205,6 +2205,7 @@ Beginning of batch-reaction calculations. Reaction step 1. +AARD of mixed Na,KCl: 1.05 % Using mix 6. Mixture 6. @@ -4679,6 +4680,7 @@ Beginning of batch-reaction calculations. Reaction step 1. +AARD of mixed Na,KBr: 0.86 % Using mix 6. Mixture 6. diff --git a/mytest/NaK_ClBr_101.sel b/mytest/NaK_ClBr_101.sel index 846752327..ec841dd3a 100644 --- a/mytest/NaK_ClBr_101.sel +++ b/mytest/NaK_ClBr_101.sel @@ -10,42 +10,42 @@ 0.500000136535 58097.3303019148 1.000000132598 109123.6030872088 2.000000117225 199154.3669359934 - 4.000000086796 337897.9005298011 + 4.000000086796 337897.9005298013 0.100000127716 11376.1481017444 0.250000135588 26715.8366451206 0.500000139424 50324.6430829060 1.000000138239 92990.8068958274 - 2.000000128377 164728.3411336404 + 2.000000128377 164728.3411336405 4.000000109328 263597.1660028627 0.100000127565 11757.8060876396 0.250000135203 27680.5183826790 0.500000138643 52305.3133904151 1.000000136636 97172.0754866594 2.000000125005 173903.2668893164 - 4.000000102113 284005.1558970697 + 4.000000102113 284005.1558970698 0.100000127417 12138.3583906742 0.250000134830 28638.6285572516 0.500000137901 54260.4202505803 - 1.000000135159 101253.2132697503 + 1.000000135159 101253.2132697504 2.000000122004 182701.0907015296 4.000000095823 303269.7808975038 0.100000127506 10844.1593080819 - 0.250000135427 25388.3555913483 + 0.250000135427 25388.3555913484 0.500000139978 47591.9788044451 1.000000141879 87112.7803870489 2.000000142970 151405.8327368397 3.000000148767 199135.7803526499 - 4.000000161304 232844.4617069687 + 4.000000161304 232844.4617069688 0.100000126591 13109.5198410011 0.250000133050 31032.1942901578 0.500000135035 58940.0461988080 1.000000131298 110273.1201201364 2.000000118674 199997.6750975572 - 3.000000107002 275189.4332690252 + 3.000000107002 275189.4332690253 4.000000097731 337250.7456131452 0.100000127192 11603.5203693995 0.250000134587 27294.4677920161 - 0.500000138172 51471.3592946645 + 0.500000138172 51471.3592946646 1.000000137849 95215.2325122738 2.000000133388 169069.6552508336 3.000000132236 227470.6642432056 @@ -55,12 +55,12 @@ 0.500000137329 53373.4574943838 1.000000136016 99119.3205486271 2.000000129102 177350.9201013847 - 3.000000124784 240559.7375765109 - 4.000000125050 290312.1759901239 + 3.000000124784 240559.7375765108 + 4.000000125050 290312.1759901240 0.100000126887 12358.3286611095 0.250000133795 29174.8599348044 0.500000136526 55251.7111696369 1.000000134310 102928.7221748128 2.000000125196 185265.0642769264 - 3.000000118011 252891.5884844038 + 3.000000118011 252891.5884844039 4.000000114597 307251.1128968957 diff --git a/mytest/NaNH4K_ClBrSO4.out b/mytest/NaNH4K_ClBrSO4.out index 43095d79b..273ed1b62 100644 --- a/mytest/NaNH4K_ClBrSO4.out +++ b/mytest/NaNH4K_ClBrSO4.out @@ -1,4 +1,3 @@ -WARNING: Database file from DATABASE keyword is used; command line argument ignored. Input file: NaNH4K_ClBrSO4 Output file: NaNH4K_ClBrSO4.out Database file: ../database/Amm.dat @@ -16,6 +15,7 @@ Reading data base. SURFACE_SPECIES MEAN_GAMMAS RATES + END ------------------------------------ Reading input data for simulation 1. ------------------------------------ @@ -495,10 +495,10 @@ Initial solution 7. pH = 6.957 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 95522 + Specific Conductance (µS/cm, 25°C) = 98245 Density (g/cm³) = 1.05713 Volume (L) = 1.02989 - Viscosity (mPa s) = 0.91599 + Viscosity (mPa s) = 0.91594 Activity of water = 0.966 Ionic strength (mol/kgw) = 1.000e+00 Mass of water (kg) = 1.000e+00 @@ -561,10 +561,10 @@ Initial solution 8. pH = 6.949 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 169266 + Specific Conductance (µS/cm, 25°C) = 175963 Density (g/cm³) = 1.11249 Volume (L) = 1.05839 - Viscosity (mPa s) = 0.95189 + Viscosity (mPa s) = 0.95182 Activity of water = 0.932 Ionic strength (mol/kgw) = 2.000e+00 Mass of water (kg) = 1.000e+00 @@ -627,10 +627,10 @@ Initial solution 9. pH = 6.948 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 227092 + Specific Conductance (µS/cm, 25°C) = 238755 Density (g/cm³) = 1.16378 Volume (L) = 1.08798 - Viscosity (mPa s) = 1.00105 + Viscosity (mPa s) = 1.00097 Activity of water = 0.898 Ionic strength (mol/kgw) = 3.000e+00 Mass of water (kg) = 1.000e+00 @@ -693,10 +693,10 @@ Initial solution 10. pH = 6.950 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 270709 + Specific Conductance (µS/cm, 25°C) = 288120 Density (g/cm³) = 1.21134 Volume (L) = 1.11851 - Viscosity (mPa s) = 1.06434 + Viscosity (mPa s) = 1.06424 Activity of water = 0.864 Ionic strength (mol/kgw) = 4.000e+00 Mass of water (kg) = 1.000e+00 @@ -759,10 +759,10 @@ Initial solution 11. pH = 6.949 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 201927 + Specific Conductance (µS/cm, 25°C) = 207220 Density (g/cm³) = 1.12531 Volume (L) = 1.07136 - Viscosity (mPa s) = 1.12932 + Viscosity (mPa s) = 1.12929 Activity of water = 0.898 Ionic strength (mol/kgw) = 3.000e+00 Mass of water (kg) = 1.000e+00 @@ -825,10 +825,10 @@ Initial solution 12. pH = 6.946 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 252681 + Specific Conductance (µS/cm, 25°C) = 264557 Density (g/cm³) = 1.20110 Volume (L) = 1.10460 - Viscosity (mPa s) = 0.89748 + Viscosity (mPa s) = 0.89735 Activity of water = 0.898 Ionic strength (mol/kgw) = 3.000e+00 Mass of water (kg) = 1.000e+00 @@ -1709,10 +1709,10 @@ Initial solution 25. pH = 5.164 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 146851 + Specific Conductance (µS/cm, 25°C) = 150410 Density (g/cm³) = 1.08944 Volume (L) = 1.05999 - Viscosity (mPa s) = 1.01581 + Viscosity (mPa s) = 1.01578 Activity of water = 0.947 Ionic strength (mol/kgw) = 1.788e+00 Mass of water (kg) = 1.000e+00 @@ -1793,10 +1793,10 @@ Initial solution 26. pH = 5.079 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 222112 + Specific Conductance (µS/cm, 25°C) = 231843 Density (g/cm³) = 1.16614 Volume (L) = 1.12301 - Viscosity (mPa s) = 1.23286 + Viscosity (mPa s) = 1.23281 Activity of water = 0.895 Ionic strength (mol/kgw) = 3.405e+00 Mass of water (kg) = 1.000e+00 @@ -1877,10 +1877,10 @@ Initial solution 27. pH = 5.040 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 256329 + Specific Conductance (µS/cm, 25°C) = 272579 Density (g/cm³) = 1.22912 Volume (L) = 1.19141 - Viscosity (mPa s) = 1.58629 + Viscosity (mPa s) = 1.58623 Activity of water = 0.843 Ionic strength (mol/kgw) = 4.957e+00 Mass of water (kg) = 1.000e+00 @@ -1961,10 +1961,10 @@ Initial solution 28. pH = 5.140 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 186229 + Specific Conductance (µS/cm, 25°C) = 192544 Density (g/cm³) = 1.12348 Volume (L) = 1.08037 - Viscosity (mPa s) = 1.06591 + Viscosity (mPa s) = 1.06586 Activity of water = 0.922 Ionic strength (mol/kgw) = 2.478e+00 Mass of water (kg) = 1.000e+00 @@ -2045,10 +2045,10 @@ Initial solution 29. pH = 5.163 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 182084 + Specific Conductance (µS/cm, 25°C) = 189309 Density (g/cm³) = 1.12617 Volume (L) = 1.07825 - Viscosity (mPa s) = 1.01598 + Viscosity (mPa s) = 1.01592 Activity of water = 0.930 Ionic strength (mol/kgw) = 2.280e+00 Mass of water (kg) = 1.000e+00 @@ -2129,10 +2129,10 @@ Initial solution 30. pH = 5.066 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 234294 + Specific Conductance (µS/cm, 25°C) = 243733 Density (g/cm³) = 1.17604 Volume (L) = 1.14489 - Viscosity (mPa s) = 1.30948 + Viscosity (mPa s) = 1.30944 Activity of water = 0.893 Ionic strength (mol/kgw) = 3.642e+00 Mass of water (kg) = 1.000e+00 diff --git a/mytest/NaNH4K_ClBrSO4_101.sel b/mytest/NaNH4K_ClBrSO4_101.sel index 831b933b0..5727e56a2 100644 --- a/mytest/NaNH4K_ClBrSO4_101.sel +++ b/mytest/NaNH4K_ClBrSO4_101.sel @@ -2,20 +2,20 @@ 1.000000146505 97172.0846859914 0.9280920455 2.000000153301 173903.2836319239 0.9761521565 3.000000156391 235671.0585898113 1.0375251629 - 4.000000157320 284005.1716973120 1.1130169572 - 5.000000156894 320419.4674023480 1.2031207784 - 3.000000156391 262783.4549636914 0.9493124851 - 1.000000148572 95522.5069203134 0.9159939431 - 2.000000154834 169266.9715312689 0.9518896299 - 3.000000157266 227092.7428152536 1.0010547228 - 4.000000157764 270709.7452363729 1.0643428281 - 3.000000156681 201927.8193885184 1.1293203350 - 3.000000157857 252681.9205208138 0.8974821752 + 4.000000157320 284005.1716973122 1.1130169572 + 5.000000156894 320419.4674023482 1.2031207784 + 3.000000156391 262783.4549636915 0.9493124851 + 1.000000148572 98245.9434792946 0.9159432130 + 2.000000154834 175963.3835199137 0.9518178867 + 3.000000157266 238755.5338913075 1.0009668557 + 4.000000157764 288120.1062741245 1.0642413678 + 3.000000156681 207220.1936713207 1.1292887983 + 3.000000157857 264557.4470803356 0.8973480402 1.563224081892 111968.6702431299 1.2149573400 - 2.222017027728 153898.3698556123 1.3433203564 + 2.222017027728 153898.3698556124 1.3433203564 3.094258770377 197400.6940837194 1.6691524140 3.915507695684 239622.7082662762 2.0727059410 - 3.985848388425 251640.1713576085 1.7502361940 + 3.985848388425 251640.1713576086 1.7502361940 3.422991626001 221516.5804727757 1.6188777422 1.794778033675 141154.3304914952 1.1049917511 2.611188227098 195726.9905357990 1.1799548775 @@ -23,9 +23,9 @@ 2.152855659898 165315.7345589669 1.1444092896 2.262837484641 172862.1401477423 1.1549496771 2.490497934628 186890.6557892666 1.1783331163 - 1.787582727362 146851.6690346884 1.0158094884 - 3.405353359221 222112.7071273207 1.2328586508 - 4.956719314079 256329.1962333906 1.5862855775 - 2.477685760903 186229.6693133583 1.0659052729 - 2.279946190134 182084.6563216079 1.0159843909 - 3.641777952830 234294.9197177590 1.3094801658 + 1.787582727362 150410.9230833254 1.0157752749 + 3.405353359221 231843.9351707701 1.2328106491 + 4.956719314079 272579.2991272743 1.5862270470 + 2.477685760903 192544.0637346264 1.0658610002 + 2.279946190134 189309.9236164440 1.0159248928 + 3.641777952830 243733.3686806768 1.3094351185 diff --git a/mytest/NaOH_density.out b/mytest/NaOH_density.out index d8410d1db..39784766e 100644 --- a/mytest/NaOH_density.out +++ b/mytest/NaOH_density.out @@ -1,4 +1,3 @@ -WARNING: Database file from DATABASE keyword is used; command line argument ignored. Input file: NaOH_density Output file: NaOH_density.out Database file: ../database/phreeqc.dat @@ -57,48 +56,48 @@ Initial solution 1. ----------------------------------User print----------------------------------- -Na, mol/L: 9.9962e-01 +Na, mol/L: 1.0000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Na 1.000e+00 5.001e-01 + Na 1.001e+00 5.003e-01 ----------------------------Description of solution---------------------------- pH = 13.773 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 179564 - Density (g/cm³) = 1.03943 (Iterated) + Specific Conductance (µS/cm, 25°C) = 179624 + Density (g/cm³) = 1.03944 (Iterated) Volume (L) = 0.50028 - Viscosity (mPa s) = 1.10583 + Viscosity (mPa s) = 1.10592 Activity of water = 0.966 - Ionic strength (mol/kgw) = 1.000e+00 + Ionic strength (mol/kgw) = 1.001e+00 Mass of water (kg) = 5.000e-01 - Total alkalinity (eq/kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.001e+00 Temperature (°C) = 25.00 - Electrical balance (eq) = -5.721e-11 + Electrical balance (eq) = -5.648e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 4 (20 overall) - Total H = 5.600630e+01 - Total O = 2.825320e+01 + Iterations = 4 (12 overall) + Total H = 5.600649e+01 + Total O = 2.825339e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.000e+00 5.792e-01 0.000 -0.237 -0.237 -2.10 - H+ 2.272e-14 1.688e-14 -13.644 -13.773 -0.129 0.00 + OH- 1.001e+00 5.794e-01 0.000 -0.237 -0.237 -2.10 + H+ 2.271e-14 1.688e-14 -13.644 -13.773 -0.129 0.00 H2O 5.551e+01 9.660e-01 1.744 -0.015 0.000 18.07 -H(0) 3.205e-39 - H2 1.603e-39 2.018e-39 -38.795 -38.695 0.100 28.61 -Na 1.000e+00 - Na+ 1.000e+00 7.314e-01 0.000 -0.136 -0.136 -0.31 - NaOH 3.365e-11 4.236e-11 -10.473 -10.373 0.100 (0) -O(0) 1.518e-15 - O2 7.591e-16 9.557e-16 -15.120 -15.020 0.100 30.40 +H(0) 3.203e-39 + H2 1.601e-39 2.016e-39 -38.796 -38.695 0.100 28.61 +Na 1.001e+00 + Na+ 1.001e+00 7.317e-01 0.000 -0.136 -0.136 -0.31 + NaOH 3.367e-11 4.239e-11 -10.473 -10.373 0.100 (0) +O(0) 1.520e-15 + O2 7.601e-16 9.570e-16 -15.119 -15.019 0.100 30.40 ------------------------------Saturation indices------------------------------- @@ -214,7 +213,7 @@ Initial solution 2. ----------------------------------User print----------------------------------- -Cl, mol/L: 9.9994e-01 +Cl, mol/L: 1.0000e+00 -----------------------------Solution composition------------------------------ @@ -226,7 +225,7 @@ Cl, mol/L: 9.9994e-01 pH = 0.144 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 324731 + Specific Conductance (µS/cm, 25°C) = 324747 Density (g/cm³) = 1.01568 (Iterated) Volume (L) = 0.51061 Viscosity (mPa s) = 0.94923 @@ -235,10 +234,10 @@ Cl, mol/L: 9.9994e-01 Mass of water (kg) = 5.000e-01 Total alkalinity (eq/kg) = -1.021e+00 Temperature (°C) = 25.00 - Electrical balance (eq) = -5.710e-12 + Electrical balance (eq) = -5.708e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 4 (20 overall) - Total H = 5.601680e+01 + Total H = 5.601683e+01 Total O = 2.775311e+01 ----------------------------Distribution of species---------------------------- @@ -246,14 +245,14 @@ Cl, mol/L: 9.9994e-01 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.646e-01 7.178e-01 -0.016 -0.144 -0.128 0.00 + H+ 9.646e-01 7.179e-01 -0.016 -0.144 -0.128 0.00 OH- 2.342e-14 1.362e-14 -13.630 -13.866 -0.235 -2.16 H2O 5.551e+01 9.662e-01 1.744 -0.015 0.000 18.07 Cl 1.021e+00 Cl- 9.646e-01 5.889e-01 -0.016 -0.230 -0.214 18.93 - HCl 5.658e-02 1.456e-01 -1.247 -0.837 0.411 (0) + HCl 5.659e-02 1.456e-01 -1.247 -0.837 0.411 (0) H(0) 5.843e-12 - H2 2.921e-12 3.648e-12 -11.534 -11.438 0.096 28.61 + H2 2.922e-12 3.648e-12 -11.534 -11.438 0.096 28.61 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -69.630 -69.534 0.096 30.40 @@ -316,9 +315,9 @@ Na, mol/L: 1.0000e+00 Activity of water = 0.965 Ionic strength (mol/kgw) = 1.022e+00 Mass of water (kg) = 5.000e-01 - Total alkalinity (eq/kg) = 1.830e-17 + Total alkalinity (eq/kg) = -2.325e-17 Temperature (°C) = 25.00 - Electrical balance (eq) = 4.820e-16 + Electrical balance (eq) = 3.642e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 (24 overall) Total H = 5.550622e+01 diff --git a/mytest/NaOH_density_101.sel b/mytest/NaOH_density_101.sel index 8b022758c..d0eeccd42 100644 --- a/mytest/NaOH_density_101.sel +++ b/mytest/NaOH_density_101.sel @@ -1,5 +1,5 @@ Mu SC - 1.000174538429 179564.4690498286 - 1.000580157154 179628.4522737356 - 0.964582720280 324731.8923325291 - 1.022036203709 85867.2034394210 + 1.000553911580 179624.3123746180 + 1.000580157154 179628.4522737357 + 0.964640095616 324747.9077453028 + 1.022036207427 85867.2036998474 diff --git a/mytest/Na_MgCl.out b/mytest/Na_MgCl.out index de3aa9d2a..26c024ad1 100644 --- a/mytest/Na_MgCl.out +++ b/mytest/Na_MgCl.out @@ -1,4 +1,3 @@ -WARNING: Database file from DATABASE keyword is used; command line argument ignored. Input file: Na_MgCl Output file: Na_MgCl.out Database file: ../database/phreeqc.dat @@ -1560,6 +1559,7 @@ O(0) 0.000e+00 Initial solution 26. +AARD for SC of NaCl 0.18 % for 26 samples -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -2026,9 +2026,9 @@ Initial solution 1. Activity of water = 0.981 Ionic strength (mol/kgw) = 7.591e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -1.280e-16 + Total alkalinity (eq/kg) = 6.254e-17 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.657e-14 + Electrical balance (eq) = 3.662e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 (20 overall) Total H = 1.110124e+02 @@ -2089,11 +2089,11 @@ Initial solution 2. Activity of water = 0.961 Ionic strength (mol/kgw) = 1.533e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.438e-16 + Total alkalinity (eq/kg) = 3.115e-16 Temperature (°C) = 25.00 - Electrical balance (eq) = -1.149e-13 + Electrical balance (eq) = -1.146e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 4 (48 overall) + Iterations = 4 (44 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2156,7 +2156,7 @@ Initial solution 3. Temperature (°C) = 25.00 Electrical balance (eq) = 2.017e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 4 (80 overall) + Iterations = 4 (72 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2215,11 +2215,11 @@ Initial solution 4. Activity of water = 0.877 Ionic strength (mol/kgw) = 4.817e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 7.030e-16 + Total alkalinity (eq/kg) = 1.793e-15 Temperature (°C) = 25.00 - Electrical balance (eq) = -1.143e-12 + Electrical balance (eq) = -1.144e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 5 (130 overall) + Iterations = 5 (112 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2278,11 +2278,11 @@ Initial solution 5. Activity of water = 0.841 Ionic strength (mol/kgw) = 6.220e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -5.844e-16 + Total alkalinity (eq/kg) = 3.184e-16 Temperature (°C) = 25.00 - Electrical balance (eq) = 9.206e-12 + Electrical balance (eq) = 9.207e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 6 (197 overall) + Iterations = 6 (167 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2373,11 +2373,11 @@ Initial solution 6. Activity of water = 0.978 Ionic strength (mol/kgw) = 1.012e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -1.471e-17 + Total alkalinity (eq/kg) = 1.360e-16 Temperature (°C) = 25.00 - Electrical balance (eq) = 9.188e-14 + Electrical balance (eq) = 9.212e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 4 (24 overall) + Iterations = 4 (20 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2436,11 +2436,11 @@ Initial solution 7. Activity of water = 0.957 Ionic strength (mol/kgw) = 2.045e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.539e-12 + Total alkalinity (eq/kg) = 2.538e-12 Temperature (°C) = 25.00 Electrical balance (eq) = 2.489e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 4 (52 overall) + Iterations = 4 (44 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2499,11 +2499,11 @@ Initial solution 8. Activity of water = 0.911 Ionic strength (mol/kgw) = 4.186e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 6.634e-13 + Total alkalinity (eq/kg) = 6.643e-13 Temperature (°C) = 25.00 Electrical balance (eq) = 1.361e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 5 (97 overall) + Iterations = 5 (79 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2562,11 +2562,11 @@ Initial solution 9. Activity of water = 0.863 Ionic strength (mol/kgw) = 6.446e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.517e-14 + Total alkalinity (eq/kg) = 2.488e-14 Temperature (°C) = 25.00 Electrical balance (eq) = 6.475e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 6 (158 overall) + Iterations = 6 (129 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2625,11 +2625,11 @@ Initial solution 10. Activity of water = 0.827 Ionic strength (mol/kgw) = 8.160e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 6.289e-15 + Total alkalinity (eq/kg) = 7.078e-15 Temperature (°C) = 25.00 Electrical balance (eq) = 1.029e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 7 (242 overall) + Iterations = 7 (192 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2721,11 +2721,11 @@ Initial solution 11. Activity of water = 0.976 Ionic strength (mol/kgw) = 1.265e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.763e-14 + Total alkalinity (eq/kg) = 1.760e-14 Temperature (°C) = 25.00 Electrical balance (eq) = 8.098e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 4 (24 overall) + Iterations = 4 (20 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2788,7 +2788,7 @@ Initial solution 12. Temperature (°C) = 25.00 Electrical balance (eq) = 4.865e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 4 (52 overall) + Iterations = 4 (44 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2851,7 +2851,7 @@ Initial solution 13. Temperature (°C) = 25.00 Electrical balance (eq) = -4.118e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 5 (98 overall) + Iterations = 5 (80 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2910,11 +2910,11 @@ Initial solution 14. Activity of water = 0.849 Ionic strength (mol/kgw) = 8.091e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.172e-14 + Total alkalinity (eq/kg) = 1.177e-14 Temperature (°C) = 25.00 Electrical balance (eq) = 1.576e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 7 (175 overall) + Iterations = 7 (143 overall) Total H = 1.110125e+02 Total O = 5.550623e+01 @@ -2954,6 +2954,7 @@ O(0) 0.000e+00 Initial solution 15. +AARD for SC of NaCl:MgCl2 0.83 % for 15 samples -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -2973,11 +2974,11 @@ Initial solution 15. Activity of water = 0.815 Ionic strength (mol/kgw) = 9.898e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.011e-18 + Total alkalinity (eq/kg) = 7.427e-16 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.294e-12 + Electrical balance (eq) = 1.290e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 7 (261 overall) + Iterations = 7 (208 overall) Total H = 1.110125e+02 Total O = 5.550623e+01 @@ -4588,6 +4589,7 @@ O(0) 0.000e+00 Initial solution 27. +AARD for SC of MgCl2 0.42 % for 27 samples -----------------------------Solution composition------------------------------ Elements Molality Moles diff --git a/mytest/Na_MgCl_101.sel b/mytest/Na_MgCl_101.sel index 7f5ac7f5e..6723329e8 100644 --- a/mytest/Na_MgCl_101.sel +++ b/mytest/Na_MgCl_101.sel @@ -13,7 +13,7 @@ 0.251840133498 24931.8660893197 0.302490135171 29461.5434095456 0.404070137844 38265.9072626583 - 0.506030139947 46778.0439073247 + 0.506030139947 46778.0439073248 0.608440141690 55038.7599537198 0.711170143181 63059.6004008349 0.814380144492 70867.6844891755 @@ -22,30 +22,30 @@ 1.231400148575 100088.7518773125 1.442600150153 113570.4605137731 1.655600151511 126328.5371432345 - 1.870500152681 138382.2213263044 + 1.870500152681 138382.2213263045 2.087200153685 149737.1020711032 2.638300155577 175203.9725601534 3.202500156722 196609.6310182117 3.780700157254 214179.4375559148 4.373800157288 228168.6223244359 - 4.982800156910 238859.4571150885 + 4.982800156910 238859.4571150886 5.609200156189 246554.0359316680 6.058700155507 250317.2974124681 - 0.759100995153 53268.6557230710 - 1.533477044100 94684.7705668676 - 3.134918965842 156205.7950184963 - 4.817448666940 194155.2069794386 - 6.220342620081 209718.0678691211 - 1.012169560938 59542.8130592403 - 2.045281880236 103100.0175805577 - 4.186082875445 161514.5677493105 - 6.445594414588 187726.5592230779 - 8.160359270848 189334.3619591869 - 1.265272760550 65468.2604813658 - 2.557557258796 110698.2167469982 - 5.241791568704 163605.6737084390 - 8.090815218454 173438.7281348921 - 9.897657505117 163426.2816017256 + 0.759100995451 53268.6557408988 + 1.533477063039 94684.7714731972 + 3.134919058187 156205.7977829469 + 4.817448868825 194155.2101724749 + 6.220342963521 209718.0701882922 + 1.012169573892 59542.8136865063 + 2.045281917187 103100.0189319633 + 4.186083040471 161514.5708739710 + 6.445594978700 187726.5620257870 + 8.160360276513 189334.3593121173 + 1.265272781877 65468.2613627188 + 2.557557314526 110698.2183822701 + 5.241791863134 163605.6769262956 + 8.090816238629 173438.7252125609 + 9.897659664617 163426.2649599575 0.000226519637 19.1296818596 0.000510850542 42.7613791071 0.000840180796 69.8465072345 @@ -72,12 +72,12 @@ 0.668129353057 36283.6540924494 0.702539332417 37864.9767742127 0.952799187891 48871.3763124403 - 1.182899059625 58308.2411851767 + 1.182899059625 58308.2411851768 1.194599053150 58772.1873790173 - 1.966798617853 86428.1726024038 - 2.968497969099 114899.1713696731 + 1.966798617853 86428.1726024039 + 2.968497969099 114899.1713696732 4.794596313356 148882.2149033461 - 6.873593206247 163348.9959455570 + 6.873593206247 163348.9959455569 8.879988180280 158696.6307512540 10.823980215391 144018.9919539974 12.647968347582 126690.1325142627 diff --git a/mytest/calc_density.out b/mytest/calc_density.out index 105b0b8af..bcec81fe4 100644 --- a/mytest/calc_density.out +++ b/mytest/calc_density.out @@ -1,4 +1,3 @@ -WARNING: Database file from DATABASE keyword is used; command line argument ignored. Input file: calc_density Output file: calc_density.out Database file: ../database/phreeqc.dat @@ -61,9 +60,9 @@ Initial solution 1. Activity of water = 0.965 Ionic strength (mol/kgw) = 1.022e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -5.794e-17 + Total alkalinity (eq/kg) = -8.708e-18 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.140e-15 + Electrical balance (eq) = 9.460e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 (24 overall) Total H = 1.110124e+02 @@ -139,11 +138,11 @@ Initial solution 2. Activity of water = 0.965 Ionic strength (mol/kgw) = 1.022e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 9.800e-18 + Total alkalinity (eq/kg) = 1.503e-18 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.168e-15 + Electrical balance (eq) = 1.170e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 4 (28 overall) + Iterations = 4 (24 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -216,11 +215,11 @@ Initial solution 3. Activity of water = 0.965 Ionic strength (mol/kgw) = 1.022e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.223e-18 + Total alkalinity (eq/kg) = -1.559e-17 Temperature (°C) = 25.00 - Electrical balance (eq) = 9.444e-16 + Electrical balance (eq) = 1.174e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 4 (28 overall) + Iterations = 4 (24 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -294,11 +293,11 @@ Initial solution 4. Activity of water = 0.965 Ionic strength (mol/kgw) = 1.022e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.895e-18 + Total alkalinity (eq/kg) = -7.596e-18 Temperature (°C) = 25.00 - Electrical balance (eq) = 9.484e-16 + Electrical balance (eq) = 1.173e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 4 (28 overall) + Iterations = 4 (24 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -505,26 +504,26 @@ C(4) 2.188e-03 MgCO3 9.198e-05 1.070e-04 -4.036 -3.971 0.066 -17.09 CO3-2 3.802e-05 7.981e-06 -4.420 -5.098 -0.678 -0.57 CaCO3 2.814e-05 3.272e-05 -4.551 -4.485 0.066 -14.60 - CaHCO3+ 1.392e-05 9.655e-06 -4.856 -5.015 -0.159 122.92 + CaHCO3+ 1.392e-05 9.654e-06 -4.856 -5.015 -0.159 122.92 CO2 1.282e-05 1.416e-05 -4.892 -4.849 0.043 34.43 KHCO3 2.865e-06 2.906e-06 -5.543 -5.537 0.006 41.03 MnCO3 2.631e-10 3.059e-10 -9.580 -9.514 0.066 (0) MnHCO3+ 6.633e-11 4.410e-11 -10.178 -10.356 -0.177 (0) - (CO2)2 3.165e-12 3.681e-12 -11.500 -11.434 0.066 68.87 + (CO2)2 3.165e-12 3.680e-12 -11.500 -11.434 0.066 68.87 FeCO3 1.796e-20 2.088e-20 -19.746 -19.680 0.066 (0) FeHCO3+ 1.501e-20 1.118e-20 -19.824 -19.951 -0.128 (0) Ca 1.042e-02 Ca+2 9.735e-03 2.441e-03 -2.012 -2.612 -0.601 -16.71 CaSO4 6.393e-04 7.434e-04 -3.194 -3.129 0.066 7.50 CaCO3 2.814e-05 3.272e-05 -4.551 -4.485 0.066 -14.60 - CaHCO3+ 1.392e-05 9.655e-06 -4.856 -5.015 -0.159 122.92 + CaHCO3+ 1.392e-05 9.654e-06 -4.856 -5.015 -0.159 122.92 CaOH+ 8.854e-08 6.595e-08 -7.053 -7.181 -0.128 (0) CaHSO4+ 3.953e-11 2.944e-11 -10.403 -10.531 -0.128 (0) Cl 5.527e-01 Cl- 5.527e-01 3.496e-01 -0.257 -0.456 -0.199 18.78 MnCl+ 1.034e-09 6.873e-10 -8.986 -9.163 -0.177 -2.79 HCl 3.819e-10 7.257e-10 -9.418 -9.139 0.279 (0) - MnCl2 9.020e-11 1.049e-10 -10.045 -9.979 0.066 85.89 + MnCl2 9.019e-11 1.049e-10 -10.045 -9.979 0.066 85.89 MnCl3- 1.519e-11 1.010e-11 -10.819 -10.996 -0.177 45.73 FeCl+2 1.433e-18 2.801e-19 -17.844 -18.553 -0.709 (0) FeCl2+ 6.578e-19 4.374e-19 -18.182 -18.359 -0.177 (0) @@ -572,7 +571,7 @@ Mn(2) 3.686e-09 MnCl+ 1.034e-09 6.873e-10 -8.986 -9.163 -0.177 -2.79 MnCO3 2.631e-10 3.059e-10 -9.580 -9.514 0.066 (0) MnSO4 1.264e-10 1.470e-10 -9.898 -9.833 0.066 22.54 - MnCl2 9.020e-11 1.049e-10 -10.045 -9.979 0.066 85.89 + MnCl2 9.019e-11 1.049e-10 -10.045 -9.979 0.066 85.89 MnHCO3+ 6.633e-11 4.410e-11 -10.178 -10.356 -0.177 (0) MnCl3- 1.519e-11 1.010e-11 -10.819 -10.996 -0.177 45.73 MnOH+ 3.037e-12 2.020e-12 -11.518 -11.695 -0.177 (0) diff --git a/mytest/calc_density_101.sel b/mytest/calc_density_101.sel index 36909ad6b..650aead69 100644 --- a/mytest/calc_density_101.sel +++ b/mytest/calc_density_101.sel @@ -1,7 +1,7 @@ Mu SC - 1.022036212824 85867.2040778568 - 1.022036206103 85867.2036070691 - 1.022036206759 85867.2036530241 - 1.022036206291 85867.2036202349 + 1.022036207129 85867.2036789816 + 1.022036206362 85867.2036252497 + 1.022036206885 85867.2036618918 + 1.022036206510 85867.2036355844 1.062070515119 88654.7947695938 - 0.655162820884 51815.0929813780 + 0.655161860724 51815.0272296601 diff --git a/mytest/salt_sc b/mytest/salt_sc index 7bada7ae8..c77dbd6b5 100644 --- a/mytest/salt_sc +++ b/mytest/salt_sc @@ -7,6 +7,14 @@ USER_PUNCH 101 10 PUNCH STR_F$(MU, 20, 12) 20 PUNCH STR_F$(SC, 20, 10) -end +USER_PRINT +10 PRINT "Na, mol/L: ", TOTMOL("Na") / SOLN_VOL +20 PRINT "K, mol/L: ", TOTMOL("K") / SOLN_VOL +30 PRINT "Ca, mol/L: ", TOTMOL("Ca") / SOLN_VOL +40 PRINT "Mg, mol/L: ", TOTMOL("Mg") / SOLN_VOL +40 PRINT "La, mol/L: ", TOTMOL("La") / SOLN_VOL +40 PRINT "Cl, mol/L: ", TOTMOL("Cl") / SOLN_VOL +40 PRINT "SO4, mol/L: ", TOTMOL("S(6)") / SOLN_VOL SOLUTION_SPREAD -temp 20 -units mol/L; -density 1 calculate diff --git a/mytest/salt_sc.out b/mytest/salt_sc.out index cd32db129..95e1fade2 100644 --- a/mytest/salt_sc.out +++ b/mytest/salt_sc.out @@ -1,4 +1,3 @@ -WARNING: Database file from DATABASE keyword is used; command line argument ignored. Input file: salt_sc Output file: salt_sc.out Database file: ../database/phreeqc.dat @@ -30,6 +29,14 @@ Reading input data for simulation 1. 10 PUNCH STR_F$(MU, 20, 12) 20 PUNCH STR_F$(SC, 20, 10) end + USER_PRINT + 10 PRINT "Na, mol/L: ", TOTMOL("Na") / SOLN_VOL + 20 PRINT "K, mol/L: ", TOTMOL("K") / SOLN_VOL + 30 PRINT "Ca, mol/L: ", TOTMOL("Ca") / SOLN_VOL + 40 PRINT "Mg, mol/L: ", TOTMOL("Mg") / SOLN_VOL + 40 PRINT "La, mol/L: ", TOTMOL("La") / SOLN_VOL + 40 PRINT "Cl, mol/L: ", TOTMOL("Cl") / SOLN_VOL + 40 PRINT "SO4, mol/L: ", TOTMOL("S(6)") / SOLN_VOL SOLUTION_SPREAD temp 20 units mol/L @@ -71,27 +78,34 @@ Beginning of initial solution calculations. Initial solution 1. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 6.7000e-02 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 6.954e-02 6.954e-02 Charge balance - K 6.954e-02 6.954e-02 + Cl 6.724e-02 6.724e-02 Charge balance + K 6.724e-02 6.724e-02 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 8262 - Density (g/cm³) = 1.00149 (Iterated) - Volume (L) = 1.00369 - Viscosity (mPa s) = 1.00121 + Specific Conductance (µS/cm, 20°C) = 8002 + Density (g/cm³) = 1.00138 (Iterated) + Volume (L) = 1.00362 + Viscosity (mPa s) = 1.00124 Activity of water = 0.998 - Ionic strength (mol/kgw) = 6.954e-02 + Ionic strength (mol/kgw) = 6.724e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -3.423e-08 + Total alkalinity (eq/kg) = -3.424e-08 Temperature (°C) = 20.00 - Electrical balance (eq) = -5.240e-10 + Electrical balance (eq) = -4.779e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 5 (20 overall) Total H = 1.110124e+02 @@ -102,16 +116,16 @@ Initial solution 1. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.189e-07 1.000e-07 -6.925 -7.000 -0.075 0.00 - OH- 8.645e-08 6.829e-08 -7.063 -7.166 -0.102 -4.05 - H2O 5.551e+01 9.976e-01 1.744 -0.001 0.000 18.05 -Cl 6.954e-02 - Cl- 6.954e-02 5.520e-02 -1.158 -1.258 -0.100 18.11 - HCl 1.832e-09 1.961e-09 -8.737 -8.707 0.030 (0) -H(0) 1.466e-25 - H2 7.329e-26 7.447e-26 -25.135 -25.128 0.007 28.61 -K 6.954e-02 - K+ 6.954e-02 5.507e-02 -1.158 -1.259 -0.101 9.02 + H+ 1.187e-07 1.000e-07 -6.926 -7.000 -0.074 0.00 + OH- 8.620e-08 6.830e-08 -7.064 -7.166 -0.101 -4.05 + H2O 5.551e+01 9.977e-01 1.744 -0.001 0.000 18.05 +Cl 6.724e-02 + Cl- 6.724e-02 5.353e-02 -1.172 -1.271 -0.099 18.11 + HCl 1.781e-09 1.902e-09 -8.749 -8.721 0.029 (0) +H(0) 1.467e-25 + H2 7.333e-26 7.447e-26 -25.135 -25.128 0.007 28.61 +K 6.724e-02 + K+ 6.724e-02 5.340e-02 -1.172 -1.272 -0.100 9.02 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -43.774 -43.767 0.007 29.98 @@ -122,34 +136,41 @@ O(0) 0.000e+00 H2(g) -22.04 -25.13 -3.09 H2 H2O(g) -1.63 -0.00 1.63 H2O O2(g) -40.91 -43.77 -2.85 O2 - Sylvite -3.39 -2.52 0.87 KCl + Sylvite -3.42 -2.54 0.87 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Initial solution 2. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 1.3400e-01 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 1.390e-01 1.390e-01 Charge balance - K 1.390e-01 1.390e-01 + Cl 1.347e-01 1.347e-01 Charge balance + K 1.347e-01 1.347e-01 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 15935 - Density (g/cm³) = 1.00474 (Iterated) - Volume (L) = 1.00560 - Viscosity (mPa s) = 1.00015 + Specific Conductance (µS/cm, 20°C) = 15473 + Density (g/cm³) = 1.00454 (Iterated) + Volume (L) = 1.00548 + Viscosity (mPa s) = 1.00022 Activity of water = 0.995 - Ionic strength (mol/kgw) = 1.390e-01 + Ionic strength (mol/kgw) = 1.347e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -3.383e-08 + Total alkalinity (eq/kg) = -3.386e-08 Temperature (°C) = 20.00 - Electrical balance (eq) = -8.157e-15 + Electrical balance (eq) = -8.189e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 5 (40 overall) Total H = 1.110124e+02 @@ -160,18 +181,18 @@ Initial solution 2. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.230e-07 1.000e-07 -6.910 -7.000 -0.090 0.00 - OH- 9.235e-08 6.813e-08 -7.035 -7.167 -0.132 -3.87 - H2O 5.551e+01 9.953e-01 1.744 -0.002 0.000 18.05 -Cl 1.390e-01 - Cl- 1.390e-01 1.035e-01 -0.857 -0.985 -0.128 18.21 - HCl 3.208e-09 3.676e-09 -8.494 -8.435 0.059 (0) -H(0) 1.443e-25 - H2 7.213e-26 7.447e-26 -25.142 -25.128 0.014 28.61 -K 1.390e-01 - K+ 1.390e-01 1.030e-01 -0.857 -0.987 -0.130 9.11 + H+ 1.228e-07 1.000e-07 -6.911 -7.000 -0.089 0.00 + OH- 9.206e-08 6.814e-08 -7.036 -7.167 -0.131 -3.88 + H2O 5.551e+01 9.954e-01 1.744 -0.002 0.000 18.05 +Cl 1.347e-01 + Cl- 1.347e-01 1.006e-01 -0.871 -0.997 -0.127 18.21 + HCl 3.132e-09 3.574e-09 -8.504 -8.447 0.057 (0) +H(0) 1.444e-25 + H2 7.220e-26 7.447e-26 -25.141 -25.128 0.013 28.61 +K 1.347e-01 + K+ 1.347e-01 1.002e-01 -0.871 -0.999 -0.129 9.10 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.783 -43.769 0.014 29.98 + O2 0.000e+00 0.000e+00 -43.783 -43.769 0.013 29.98 ------------------------------Saturation indices------------------------------- @@ -180,36 +201,43 @@ O(0) 0.000e+00 H2(g) -22.04 -25.13 -3.09 H2 H2O(g) -1.64 -0.00 1.63 H2O O2(g) -40.91 -43.77 -2.85 O2 - Sylvite -2.85 -1.97 0.87 KCl + Sylvite -2.87 -2.00 0.87 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Initial solution 3. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 2.0200e-01 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 2.094e-01 2.094e-01 Charge balance - K 2.094e-01 2.094e-01 + Cl 2.035e-01 2.035e-01 Charge balance + K 2.035e-01 2.035e-01 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 23436 - Density (g/cm³) = 1.00800 (Iterated) - Volume (L) = 1.00755 - Viscosity (mPa s) = 0.99904 + Specific Conductance (µS/cm, 20°C) = 22814 + Density (g/cm³) = 1.00773 (Iterated) + Volume (L) = 1.00739 + Viscosity (mPa s) = 0.99914 Activity of water = 0.993 - Ionic strength (mol/kgw) = 2.094e-01 + Ionic strength (mol/kgw) = 2.035e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -3.338e-08 + Total alkalinity (eq/kg) = -3.342e-08 Temperature (°C) = 20.00 - Electrical balance (eq) = -1.548e-10 + Electrical balance (eq) = -1.657e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 5 (60 overall) + Iterations = 5 (65 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -218,18 +246,18 @@ Initial solution 3. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.255e-07 1.000e-07 -6.901 -7.000 -0.099 0.00 - OH- 9.640e-08 6.797e-08 -7.016 -7.168 -0.152 -3.72 - H2O 5.551e+01 9.929e-01 1.744 -0.003 0.000 18.05 -Cl 2.094e-01 - Cl- 2.094e-01 1.495e-01 -0.679 -0.825 -0.146 18.29 - HCl 4.327e-09 5.313e-09 -8.364 -8.275 0.089 (0) -H(0) 1.419e-25 - H2 7.097e-26 7.447e-26 -25.149 -25.128 0.021 28.61 -K 2.094e-01 - K+ 2.094e-01 1.487e-01 -0.679 -0.828 -0.149 9.17 + H+ 1.253e-07 1.000e-07 -6.902 -7.000 -0.098 0.00 + OH- 9.611e-08 6.798e-08 -7.017 -7.168 -0.150 -3.73 + H2O 5.551e+01 9.931e-01 1.744 -0.003 0.000 18.05 +Cl 2.035e-01 + Cl- 2.035e-01 1.457e-01 -0.691 -0.836 -0.145 18.28 + HCl 4.242e-09 5.178e-09 -8.372 -8.286 0.087 (0) +H(0) 1.421e-25 + H2 7.106e-26 7.447e-26 -25.148 -25.128 0.020 28.61 +K 2.035e-01 + K+ 2.035e-01 1.450e-01 -0.691 -0.839 -0.147 9.17 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.792 -43.771 0.021 29.98 + O2 0.000e+00 0.000e+00 -43.792 -43.771 0.020 29.98 ------------------------------Saturation indices------------------------------- @@ -238,36 +266,43 @@ O(0) 0.000e+00 H2(g) -22.04 -25.13 -3.09 H2 H2O(g) -1.64 -0.00 1.63 H2O O2(g) -40.92 -43.77 -2.85 O2 - Sylvite -2.53 -1.65 0.87 KCl + Sylvite -2.55 -1.68 0.87 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Initial solution 4. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 2.7000e-01 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 2.797e-01 2.797e-01 Charge balance - K 2.797e-01 2.797e-01 + Cl 2.725e-01 2.725e-01 Charge balance + K 2.725e-01 2.725e-01 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 30737 - Density (g/cm³) = 1.01123 (Iterated) - Volume (L) = 1.00952 - Viscosity (mPa s) = 0.99795 - Activity of water = 0.990 - Ionic strength (mol/kgw) = 2.797e-01 + Specific Conductance (µS/cm, 20°C) = 29995 + Density (g/cm³) = 1.01090 (Iterated) + Volume (L) = 1.00931 + Viscosity (mPa s) = 0.99806 + Activity of water = 0.991 + Ionic strength (mol/kgw) = 2.725e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -3.295e-08 + Total alkalinity (eq/kg) = -3.300e-08 Temperature (°C) = 20.00 - Electrical balance (eq) = -4.028e-14 + Electrical balance (eq) = -4.518e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 (90 overall) + Iterations = 6 (95 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -276,18 +311,18 @@ Initial solution 4. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.272e-07 1.000e-07 -6.896 -7.000 -0.104 0.00 - OH- 9.948e-08 6.781e-08 -7.002 -7.169 -0.166 -3.58 - H2O 5.551e+01 9.905e-01 1.744 -0.004 0.000 18.05 -Cl 2.797e-01 - Cl- 2.797e-01 1.938e-01 -0.553 -0.713 -0.159 18.35 - HCl 5.235e-09 6.886e-09 -8.281 -8.162 0.119 (0) -H(0) 1.397e-25 - H2 6.983e-26 7.447e-26 -25.156 -25.128 0.028 28.61 -K 2.797e-01 - K+ 2.797e-01 1.925e-01 -0.553 -0.716 -0.162 9.23 + H+ 1.270e-07 1.000e-07 -6.896 -7.000 -0.104 0.00 + OH- 9.920e-08 6.782e-08 -7.003 -7.169 -0.165 -3.59 + H2O 5.551e+01 9.907e-01 1.744 -0.004 0.000 18.05 +Cl 2.725e-01 + Cl- 2.725e-01 1.893e-01 -0.565 -0.723 -0.158 18.34 + HCl 5.150e-09 6.727e-09 -8.288 -8.172 0.116 (0) +H(0) 1.399e-25 + H2 6.994e-26 7.447e-26 -25.155 -25.128 0.027 28.61 +K 2.725e-01 + K+ 2.725e-01 1.881e-01 -0.565 -0.726 -0.161 9.23 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.801 -43.773 0.028 29.98 + O2 0.000e+00 0.000e+00 -43.800 -43.773 0.027 29.98 ------------------------------Saturation indices------------------------------- @@ -296,36 +331,43 @@ O(0) 0.000e+00 H2(g) -22.04 -25.13 -3.09 H2 H2O(g) -1.64 -0.00 1.63 H2O O2(g) -40.92 -43.77 -2.85 O2 - Sylvite -2.30 -1.43 0.87 KCl + Sylvite -2.32 -1.45 0.87 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Initial solution 5. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 3.4000e-01 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 3.520e-01 3.520e-01 Charge balance - K 3.520e-01 3.520e-01 + Cl 3.438e-01 3.438e-01 Charge balance + K 3.438e-01 3.438e-01 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 38089 - Density (g/cm³) = 1.01453 (Iterated) - Volume (L) = 1.01155 - Viscosity (mPa s) = 0.99687 + Specific Conductance (µS/cm, 20°C) = 37263 + Density (g/cm³) = 1.01416 (Iterated) + Volume (L) = 1.01132 + Viscosity (mPa s) = 0.99699 Activity of water = 0.988 - Ionic strength (mol/kgw) = 3.520e-01 + Ionic strength (mol/kgw) = 3.438e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -3.252e-08 + Total alkalinity (eq/kg) = -3.257e-08 Temperature (°C) = 20.00 - Electrical balance (eq) = -1.744e-10 + Electrical balance (eq) = -1.889e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 (120 overall) + Iterations = 6 (125 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -334,18 +376,18 @@ Initial solution 5. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.286e-07 1.000e-07 -6.891 -7.000 -0.109 0.00 - OH- 1.020e-07 6.764e-08 -6.991 -7.170 -0.179 -3.44 - H2O 5.551e+01 9.880e-01 1.744 -0.005 0.000 18.05 -Cl 3.520e-01 - Cl- 3.520e-01 2.380e-01 -0.453 -0.623 -0.170 18.41 - HCl 5.991e-09 8.459e-09 -8.223 -8.073 0.150 (0) -H(0) 1.373e-25 - H2 6.867e-26 7.447e-26 -25.163 -25.128 0.035 28.61 -K 3.520e-01 - K+ 3.520e-01 2.362e-01 -0.453 -0.627 -0.173 9.29 + H+ 1.284e-07 1.000e-07 -6.891 -7.000 -0.109 0.00 + OH- 1.018e-07 6.766e-08 -6.992 -7.170 -0.177 -3.46 + H2O 5.551e+01 9.883e-01 1.744 -0.005 0.000 18.05 +Cl 3.438e-01 + Cl- 3.438e-01 2.331e-01 -0.464 -0.632 -0.169 18.40 + HCl 5.913e-09 8.282e-09 -8.228 -8.082 0.146 (0) +H(0) 1.376e-25 + H2 6.880e-26 7.447e-26 -25.162 -25.128 0.034 28.61 +K 3.438e-01 + K+ 3.438e-01 2.313e-01 -0.464 -0.636 -0.172 9.28 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.811 -43.776 0.035 29.98 + O2 0.000e+00 0.000e+00 -43.810 -43.775 0.034 29.98 ------------------------------Saturation indices------------------------------- @@ -354,36 +396,43 @@ O(0) 0.000e+00 H2(g) -22.04 -25.13 -3.09 H2 H2O(g) -1.64 -0.01 1.63 H2O O2(g) -40.92 -43.78 -2.85 O2 - Sylvite -2.12 -1.25 0.87 KCl + Sylvite -2.14 -1.27 0.87 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Initial solution 6. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 4.0900e-01 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 4.233e-01 4.233e-01 Charge balance - K 4.233e-01 4.233e-01 + Cl 4.144e-01 4.144e-01 Charge balance + K 4.144e-01 4.144e-01 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 45201 - Density (g/cm³) = 1.01775 (Iterated) - Volume (L) = 1.01356 - Viscosity (mPa s) = 0.99585 + Specific Conductance (µS/cm, 20°C) = 44327 + Density (g/cm³) = 1.01735 (Iterated) + Volume (L) = 1.01331 + Viscosity (mPa s) = 0.99597 Activity of water = 0.986 - Ionic strength (mol/kgw) = 4.233e-01 + Ionic strength (mol/kgw) = 4.144e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -3.210e-08 + Total alkalinity (eq/kg) = -3.216e-08 Temperature (°C) = 20.00 - Electrical balance (eq) = -2.308e-15 + Electrical balance (eq) = -2.508e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 (155 overall) + Iterations = 7 (160 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -392,18 +441,18 @@ Initial solution 6. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.296e-07 1.000e-07 -6.887 -7.000 -0.113 0.00 - OH- 1.041e-07 6.747e-08 -6.982 -7.171 -0.188 -3.31 - H2O 5.551e+01 9.856e-01 1.744 -0.006 0.000 18.05 -Cl 4.233e-01 - Cl- 4.233e-01 2.807e-01 -0.373 -0.552 -0.178 18.46 - HCl 6.589e-09 9.976e-09 -8.181 -8.001 0.180 (0) -H(0) 1.351e-25 - H2 6.756e-26 7.447e-26 -25.170 -25.128 0.042 28.61 -K 4.233e-01 - K+ 4.233e-01 2.783e-01 -0.373 -0.555 -0.182 9.34 + H+ 1.295e-07 1.000e-07 -6.888 -7.000 -0.112 0.00 + OH- 1.039e-07 6.749e-08 -6.983 -7.171 -0.187 -3.33 + H2O 5.551e+01 9.859e-01 1.744 -0.006 0.000 18.05 +Cl 4.144e-01 + Cl- 4.144e-01 2.755e-01 -0.383 -0.560 -0.177 18.45 + HCl 6.522e-09 9.790e-09 -8.186 -8.009 0.176 (0) +H(0) 1.354e-25 + H2 6.769e-26 7.447e-26 -25.169 -25.128 0.041 28.61 +K 4.144e-01 + K+ 4.144e-01 2.731e-01 -0.383 -0.564 -0.181 9.33 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.820 -43.778 0.042 29.98 + O2 0.000e+00 0.000e+00 -43.819 -43.777 0.041 29.98 ------------------------------Saturation indices------------------------------- @@ -412,36 +461,43 @@ O(0) 0.000e+00 H2(g) -22.04 -25.13 -3.09 H2 H2O(g) -1.64 -0.01 1.63 H2O O2(g) -40.92 -43.78 -2.85 O2 - Sylvite -1.98 -1.11 0.87 KCl + Sylvite -2.00 -1.12 0.87 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Initial solution 7. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 4.7800e-01 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 4.944e-01 4.944e-01 Charge balance - K 4.944e-01 4.944e-01 + Cl 4.853e-01 4.853e-01 Charge balance + K 4.853e-01 4.853e-01 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 52195 - Density (g/cm³) = 1.02095 (Iterated) - Volume (L) = 1.01559 - Viscosity (mPa s) = 0.99489 + Specific Conductance (µS/cm, 20°C) = 51307 + Density (g/cm³) = 1.02054 (Iterated) + Volume (L) = 1.01533 + Viscosity (mPa s) = 0.99501 Activity of water = 0.983 - Ionic strength (mol/kgw) = 4.944e-01 + Ionic strength (mol/kgw) = 4.853e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -3.169e-08 + Total alkalinity (eq/kg) = -3.174e-08 Temperature (°C) = 20.00 - Electrical balance (eq) = -5.257e-12 + Electrical balance (eq) = -5.796e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 (190 overall) + Iterations = 7 (195 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -450,18 +506,18 @@ Initial solution 7. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.305e-07 1.000e-07 -6.884 -7.000 -0.116 0.00 - OH- 1.059e-07 6.731e-08 -6.975 -7.172 -0.197 -3.19 - H2O 5.551e+01 9.832e-01 1.744 -0.007 0.000 18.05 -Cl 4.944e-01 - Cl- 4.944e-01 3.227e-01 -0.306 -0.491 -0.185 18.50 - HCl 7.064e-09 1.147e-08 -8.151 -7.941 0.210 (0) -H(0) 1.329e-25 - H2 6.646e-26 7.447e-26 -25.177 -25.128 0.049 28.61 -K 4.944e-01 - K+ 4.944e-01 3.196e-01 -0.306 -0.495 -0.189 9.38 + H+ 1.304e-07 1.000e-07 -6.885 -7.000 -0.115 0.00 + OH- 1.057e-07 6.733e-08 -6.976 -7.172 -0.196 -3.20 + H2O 5.551e+01 9.835e-01 1.744 -0.007 0.000 18.05 +Cl 4.853e-01 + Cl- 4.853e-01 3.174e-01 -0.314 -0.498 -0.184 18.50 + HCl 7.010e-09 1.128e-08 -8.154 -7.948 0.207 (0) +H(0) 1.332e-25 + H2 6.660e-26 7.447e-26 -25.177 -25.128 0.049 28.61 +K 4.853e-01 + K+ 4.853e-01 3.144e-01 -0.314 -0.503 -0.189 9.38 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.829 -43.780 0.049 29.98 + O2 0.000e+00 0.000e+00 -43.828 -43.780 0.049 29.98 ------------------------------Saturation indices------------------------------- @@ -470,36 +526,43 @@ O(0) 0.000e+00 H2(g) -22.04 -25.13 -3.09 H2 H2O(g) -1.64 -0.01 1.63 H2O O2(g) -40.93 -43.78 -2.85 O2 - Sylvite -1.86 -0.99 0.87 KCl + Sylvite -1.88 -1.00 0.87 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Initial solution 8. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 5.4900e-01 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 5.676e-01 5.676e-01 Charge balance - K 5.676e-01 5.676e-01 + Cl 5.586e-01 5.586e-01 Charge balance + K 5.586e-01 5.586e-01 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 59281 - Density (g/cm³) = 1.02421 (Iterated) - Volume (L) = 1.01768 - Viscosity (mPa s) = 0.99397 + Specific Conductance (µS/cm, 20°C) = 58415 + Density (g/cm³) = 1.02381 (Iterated) + Volume (L) = 1.01742 + Viscosity (mPa s) = 0.99408 Activity of water = 0.981 - Ionic strength (mol/kgw) = 5.676e-01 + Ionic strength (mol/kgw) = 5.586e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -3.126e-08 + Total alkalinity (eq/kg) = -3.131e-08 Temperature (°C) = 20.00 - Electrical balance (eq) = -1.970e-09 + Electrical balance (eq) = -2.111e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 (232 overall) + Iterations = 7 (230 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -508,18 +571,18 @@ Initial solution 8. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.313e-07 1.000e-07 -6.882 -7.000 -0.118 0.00 - OH- 1.075e-07 6.714e-08 -6.969 -7.173 -0.204 -3.06 - H2O 5.551e+01 9.807e-01 1.744 -0.008 0.000 18.05 -Cl 5.676e-01 - Cl- 5.676e-01 3.654e-01 -0.246 -0.437 -0.191 18.55 - HCl 7.444e-09 1.298e-08 -8.128 -7.887 0.242 (0) -H(0) 1.307e-25 - H2 6.535e-26 7.447e-26 -25.185 -25.128 0.057 28.61 -K 5.676e-01 - K+ 5.676e-01 3.615e-01 -0.246 -0.442 -0.196 9.43 + H+ 1.312e-07 1.000e-07 -6.882 -7.000 -0.118 0.00 + OH- 1.073e-07 6.716e-08 -6.969 -7.173 -0.204 -3.08 + H2O 5.551e+01 9.810e-01 1.744 -0.008 0.000 18.05 +Cl 5.586e-01 + Cl- 5.586e-01 3.601e-01 -0.253 -0.444 -0.191 18.54 + HCl 7.403e-09 1.280e-08 -8.131 -7.893 0.238 (0) +H(0) 1.310e-25 + H2 6.548e-26 7.447e-26 -25.184 -25.128 0.056 28.61 +K 5.586e-01 + K+ 5.586e-01 3.564e-01 -0.253 -0.448 -0.195 9.43 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.839 -43.782 0.057 29.98 + O2 0.000e+00 0.000e+00 -43.838 -43.782 0.056 29.98 ------------------------------Saturation indices------------------------------- @@ -528,36 +591,43 @@ O(0) 0.000e+00 H2(g) -22.04 -25.13 -3.09 H2 H2O(g) -1.64 -0.01 1.63 H2O O2(g) -40.93 -43.78 -2.85 O2 - Sylvite -1.75 -0.88 0.87 KCl + Sylvite -1.77 -0.89 0.87 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Initial solution 9. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 6.9000e-01 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 7.127e-01 7.127e-01 Charge balance - K 7.127e-01 7.127e-01 + Cl 7.049e-01 7.049e-01 Charge balance + K 7.049e-01 7.049e-01 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 73057 - Density (g/cm³) = 1.03061 (Iterated) - Volume (L) = 1.02186 - Viscosity (mPa s) = 0.99233 + Specific Conductance (µS/cm, 20°C) = 72329 + Density (g/cm³) = 1.03027 (Iterated) + Volume (L) = 1.02163 + Viscosity (mPa s) = 0.99241 Activity of water = 0.976 - Ionic strength (mol/kgw) = 7.127e-01 + Ionic strength (mol/kgw) = 7.049e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -3.040e-08 + Total alkalinity (eq/kg) = -3.044e-08 Temperature (°C) = 20.00 - Electrical balance (eq) = -2.112e-11 + Electrical balance (eq) = -2.271e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 8 (280 overall) + Iterations = 8 (278 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -567,17 +637,17 @@ Initial solution 9. Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.325e-07 1.000e-07 -6.878 -7.000 -0.122 0.00 - OH- 1.101e-07 6.680e-08 -6.958 -7.175 -0.217 -2.82 - H2O 5.551e+01 9.758e-01 1.744 -0.011 0.000 18.05 -Cl 7.127e-01 - Cl- 7.127e-01 4.487e-01 -0.147 -0.348 -0.201 18.62 - HCl 7.931e-09 1.595e-08 -8.101 -7.797 0.303 (0) -H(0) 1.264e-25 - H2 6.320e-26 7.447e-26 -25.199 -25.128 0.071 28.61 -K 7.127e-01 - K+ 7.127e-01 4.433e-01 -0.147 -0.353 -0.206 9.52 + OH- 1.100e-07 6.682e-08 -6.959 -7.175 -0.216 -2.83 + H2O 5.551e+01 9.760e-01 1.744 -0.011 0.000 18.05 +Cl 7.049e-01 + Cl- 7.049e-01 4.443e-01 -0.152 -0.352 -0.200 18.62 + HCl 7.912e-09 1.579e-08 -8.102 -7.802 0.300 (0) +H(0) 1.266e-25 + H2 6.331e-26 7.447e-26 -25.199 -25.128 0.070 28.61 +K 7.049e-01 + K+ 7.049e-01 4.389e-01 -0.152 -0.358 -0.206 9.52 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.858 -43.786 0.071 29.98 + O2 0.000e+00 0.000e+00 -43.857 -43.786 0.070 29.98 ------------------------------Saturation indices------------------------------- @@ -586,36 +656,43 @@ O(0) 0.000e+00 H2(g) -22.04 -25.13 -3.09 H2 H2O(g) -1.64 -0.01 1.63 H2O O2(g) -40.93 -43.79 -2.85 O2 - Sylvite -1.58 -0.70 0.87 KCl + Sylvite -1.58 -0.71 0.87 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Initial solution 10. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 8.3400e-01 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 8.607e-01 8.607e-01 Charge balance - K 8.607e-01 8.607e-01 + Cl 8.557e-01 8.557e-01 Charge balance + K 8.557e-01 8.557e-01 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 86757 - Density (g/cm³) = 1.03704 (Iterated) - Volume (L) = 1.02616 - Viscosity (mPa s) = 0.99094 + Specific Conductance (µS/cm, 20°C) = 86299 + Density (g/cm³) = 1.03682 (Iterated) + Volume (L) = 1.02601 + Viscosity (mPa s) = 0.99098 Activity of water = 0.971 - Ionic strength (mol/kgw) = 8.607e-01 + Ionic strength (mol/kgw) = 8.557e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -2.952e-08 + Total alkalinity (eq/kg) = -2.954e-08 Temperature (°C) = 20.00 - Electrical balance (eq) = -6.741e-12 + Electrical balance (eq) = -7.067e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 (334 overall) + Iterations = 9 (332 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -624,18 +701,18 @@ Initial solution 10. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.335e-07 1.000e-07 -6.874 -7.000 -0.126 0.00 - OH- 1.122e-07 6.645e-08 -6.950 -7.177 -0.227 -2.58 - H2O 5.551e+01 9.707e-01 1.744 -0.013 0.000 18.05 -Cl 8.607e-01 - Cl- 8.607e-01 5.326e-01 -0.065 -0.274 -0.208 18.70 - HCl 8.143e-09 1.893e-08 -8.089 -7.723 0.366 (0) -H(0) 1.222e-25 - H2 6.108e-26 7.447e-26 -25.214 -25.128 0.086 28.61 -K 8.607e-01 - K+ 8.607e-01 5.253e-01 -0.065 -0.280 -0.214 9.61 + H+ 1.335e-07 1.000e-07 -6.875 -7.000 -0.125 0.00 + OH- 1.121e-07 6.646e-08 -6.950 -7.177 -0.227 -2.59 + H2O 5.551e+01 9.709e-01 1.744 -0.013 0.000 18.05 +Cl 8.557e-01 + Cl- 8.557e-01 5.298e-01 -0.068 -0.276 -0.208 18.69 + HCl 8.139e-09 1.883e-08 -8.089 -7.725 0.364 (0) +H(0) 1.223e-25 + H2 6.115e-26 7.447e-26 -25.214 -25.128 0.086 28.61 +K 8.557e-01 + K+ 8.557e-01 5.226e-01 -0.068 -0.282 -0.214 9.60 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.877 -43.791 0.086 29.98 + O2 0.000e+00 0.000e+00 -43.876 -43.791 0.086 29.98 ------------------------------Saturation indices------------------------------- @@ -644,36 +721,43 @@ O(0) 0.000e+00 H2(g) -22.04 -25.13 -3.09 H2 H2O(g) -1.65 -0.01 1.63 H2O O2(g) -40.94 -43.79 -2.85 O2 - Sylvite -1.43 -0.55 0.87 KCl + Sylvite -1.43 -0.56 0.87 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Initial solution 11. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 9.7900e-01 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 1.010e+00 1.010e+00 Charge balance - K 1.010e+00 1.010e+00 + Cl 1.009e+00 1.009e+00 Charge balance + K 1.009e+00 1.009e+00 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 100210 - Density (g/cm³) = 1.04342 (Iterated) - Volume (L) = 1.03052 + Specific Conductance (µS/cm, 20°C) = 100144 + Density (g/cm³) = 1.04339 (Iterated) + Volume (L) = 1.03050 Viscosity (mPa s) = 0.98983 Activity of water = 0.966 - Ionic strength (mol/kgw) = 1.010e+00 + Ionic strength (mol/kgw) = 1.009e+00 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -2.864e-08 Temperature (°C) = 20.00 - Electrical balance (eq) = -2.652e-12 + Electrical balance (eq) = -2.647e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 (388 overall) + Iterations = 9 (386 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -683,15 +767,15 @@ Initial solution 11. Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.343e-07 1.000e-07 -6.872 -7.000 -0.128 0.00 - OH- 1.139e-07 6.611e-08 -6.944 -7.180 -0.236 -2.35 + OH- 1.138e-07 6.611e-08 -6.944 -7.180 -0.236 -2.35 H2O 5.551e+01 9.657e-01 1.744 -0.015 0.000 18.05 -Cl 1.010e+00 - Cl- 1.010e+00 6.163e-01 0.004 -0.210 -0.214 18.76 - HCl 8.143e-09 2.190e-08 -8.089 -7.660 0.430 (0) -H(0) 1.180e-25 - H2 5.902e-26 7.447e-26 -25.229 -25.128 0.101 28.61 -K 1.010e+00 - K+ 1.010e+00 6.070e-01 0.004 -0.217 -0.221 9.69 +Cl 1.009e+00 + Cl- 1.009e+00 6.159e-01 0.004 -0.210 -0.214 18.76 + HCl 8.143e-09 2.189e-08 -8.089 -7.660 0.429 (0) +H(0) 1.181e-25 + H2 5.903e-26 7.447e-26 -25.229 -25.128 0.101 28.61 +K 1.009e+00 + K+ 1.009e+00 6.066e-01 0.004 -0.217 -0.221 9.69 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -43.896 -43.795 0.101 29.98 @@ -709,29 +793,37 @@ O(0) 0.000e+00 Initial solution 12. +KCl, AARD: 1.20 % +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 1.0520e+00 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 1.085e+00 1.085e+00 Charge balance - K 1.085e+00 1.085e+00 + Cl 1.086e+00 1.086e+00 Charge balance + K 1.086e+00 1.086e+00 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 106861 - Density (g/cm³) = 1.04660 (Iterated) - Volume (L) = 1.03274 - Viscosity (mPa s) = 0.98938 + Specific Conductance (µS/cm, 20°C) = 107035 + Density (g/cm³) = 1.04668 (Iterated) + Volume (L) = 1.03279 + Viscosity (mPa s) = 0.98937 Activity of water = 0.963 - Ionic strength (mol/kgw) = 1.085e+00 + Ionic strength (mol/kgw) = 1.086e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -2.820e-08 + Total alkalinity (eq/kg) = -2.819e-08 Temperature (°C) = 20.00 - Electrical balance (eq) = -7.532e-13 + Electrical balance (eq) = -7.566e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 (451 overall) + Iterations = 9 (440 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -743,15 +835,15 @@ Initial solution 12. H+ 1.347e-07 1.000e-07 -6.871 -7.000 -0.129 0.00 OH- 1.146e-07 6.593e-08 -6.941 -7.181 -0.240 -2.24 H2O 5.551e+01 9.631e-01 1.744 -0.016 0.000 18.05 -Cl 1.085e+00 - Cl- 1.085e+00 6.583e-01 0.035 -0.182 -0.217 18.79 - HCl 8.081e-09 2.339e-08 -8.093 -7.631 0.462 (0) +Cl 1.086e+00 + Cl- 1.086e+00 6.594e-01 0.036 -0.181 -0.217 18.79 + HCl 8.079e-09 2.343e-08 -8.093 -7.630 0.462 (0) H(0) 1.160e-25 - H2 5.801e-26 7.447e-26 -25.236 -25.128 0.108 28.61 -K 1.085e+00 - K+ 1.085e+00 6.479e-01 0.035 -0.189 -0.224 9.73 + H2 5.799e-26 7.447e-26 -25.237 -25.128 0.109 28.61 +K 1.086e+00 + K+ 1.086e+00 6.490e-01 0.036 -0.188 -0.224 9.73 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.906 -43.798 0.108 29.98 + O2 0.000e+00 0.000e+00 -43.906 -43.798 0.109 29.98 ------------------------------Saturation indices------------------------------- @@ -808,27 +900,34 @@ Beginning of initial solution calculations. Initial solution 1. +----------------------------------User print----------------------------------- + +Na, mol/L: 8.5000e-02 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 8.813e-02 8.813e-02 Charge balance - Na 8.813e-02 8.813e-02 + Cl 8.527e-02 8.527e-02 Charge balance + Na 8.527e-02 8.527e-02 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 8488 - Density (g/cm³) = 1.00187 (Iterated) - Volume (L) = 1.00328 - Viscosity (mPa s) = 1.00974 + Specific Conductance (µS/cm, 20°C) = 8229 + Density (g/cm³) = 1.00175 (Iterated) + Volume (L) = 1.00323 + Viscosity (mPa s) = 1.00950 Activity of water = 0.997 - Ionic strength (mol/kgw) = 8.813e-02 + Ionic strength (mol/kgw) = 8.527e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -3.414e-08 + Total alkalinity (eq/kg) = -3.416e-08 Temperature (°C) = 20.00 - Electrical balance (eq) = -6.656e-12 + Electrical balance (eq) = -5.944e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 5 (20 overall) Total H = 1.110124e+02 @@ -839,19 +938,19 @@ Initial solution 1. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.202e-07 1.000e-07 -6.920 -7.000 -0.080 0.00 - OH- 8.833e-08 6.825e-08 -7.054 -7.166 -0.112 -4.00 - H2O 5.551e+01 9.970e-01 1.744 -0.001 0.000 18.05 -Cl 8.813e-02 - Cl- 8.813e-02 6.850e-02 -1.055 -1.164 -0.109 18.14 - HCl 2.233e-09 2.434e-09 -8.651 -8.614 0.038 (0) + H+ 1.200e-07 1.000e-07 -6.921 -7.000 -0.079 0.00 + OH- 8.806e-08 6.826e-08 -7.055 -7.166 -0.111 -4.00 + H2O 5.551e+01 9.971e-01 1.744 -0.001 0.000 18.05 +Cl 8.527e-02 + Cl- 8.527e-02 6.647e-02 -1.069 -1.177 -0.108 18.14 + HCl 2.173e-09 2.362e-09 -8.663 -8.627 0.036 (0) H(0) 1.460e-25 - H2 7.298e-26 7.447e-26 -25.137 -25.128 0.009 28.61 -Na 8.813e-02 - Na+ 8.813e-02 6.996e-02 -1.055 -1.155 -0.100 -1.39 - NaOH 4.679e-19 4.775e-19 -18.330 -18.321 0.009 (0) + H2 7.302e-26 7.447e-26 -25.137 -25.128 0.009 28.61 +Na 8.527e-02 + Na+ 8.527e-02 6.786e-02 -1.069 -1.168 -0.099 -1.40 + NaOH 4.542e-19 4.632e-19 -18.343 -18.334 0.009 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.777 -43.768 0.009 29.98 + O2 0.000e+00 0.000e+00 -43.776 -43.768 0.009 29.98 ------------------------------Saturation indices------------------------------- @@ -859,7 +958,7 @@ O(0) 0.000e+00 H2(g) -22.04 -25.13 -3.09 H2 H2O(g) -1.63 -0.00 1.63 H2O - Halite -3.89 -2.32 1.57 NaCl + Halite -3.91 -2.35 1.57 NaCl O2(g) -40.91 -43.77 -2.85 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -867,27 +966,34 @@ O(0) 0.000e+00 Initial solution 2. +----------------------------------User print----------------------------------- + +Na, mol/L: 1.7200e-01 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 1.780e-01 1.780e-01 Charge balance - Na 1.780e-01 1.780e-01 + Cl 1.728e-01 1.728e-01 Charge balance + Na 1.728e-01 1.728e-01 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 16340 - Density (g/cm³) = 1.00555 (Iterated) - Volume (L) = 1.00483 - Viscosity (mPa s) = 1.01717 + Specific Conductance (µS/cm, 20°C) = 15897 + Density (g/cm³) = 1.00533 (Iterated) + Volume (L) = 1.00474 + Viscosity (mPa s) = 1.01674 Activity of water = 0.994 - Ionic strength (mol/kgw) = 1.780e-01 + Ionic strength (mol/kgw) = 1.728e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -3.358e-08 + Total alkalinity (eq/kg) = -3.361e-08 Temperature (°C) = 20.00 - Electrical balance (eq) = -2.353e-12 + Electrical balance (eq) = -2.501e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 5 (40 overall) Total H = 1.110124e+02 @@ -898,19 +1004,19 @@ Initial solution 2. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.245e-07 1.000e-07 -6.905 -7.000 -0.095 0.00 - OH- 9.475e-08 6.804e-08 -7.023 -7.167 -0.144 -3.78 - H2O 5.551e+01 9.939e-01 1.744 -0.003 0.000 18.05 -Cl 1.780e-01 - Cl- 1.780e-01 1.293e-01 -0.750 -0.889 -0.139 18.25 - HCl 3.858e-09 4.593e-09 -8.414 -8.338 0.076 (0) -H(0) 1.430e-25 - H2 7.148e-26 7.447e-26 -25.146 -25.128 0.018 28.61 -Na 1.780e-01 - Na+ 1.780e-01 1.345e-01 -0.750 -0.871 -0.122 -1.23 - NaOH 8.783e-19 9.150e-19 -18.056 -18.039 0.018 (0) + H+ 1.243e-07 1.000e-07 -6.906 -7.000 -0.094 0.00 + OH- 9.445e-08 6.805e-08 -7.025 -7.167 -0.142 -3.80 + H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.05 +Cl 1.728e-01 + Cl- 1.728e-01 1.258e-01 -0.762 -0.900 -0.138 18.25 + HCl 3.775e-09 4.472e-09 -8.423 -8.350 0.074 (0) +H(0) 1.431e-25 + H2 7.157e-26 7.447e-26 -25.145 -25.128 0.017 28.61 +Na 1.728e-01 + Na+ 1.728e-01 1.308e-01 -0.762 -0.883 -0.121 -1.24 + NaOH 8.554e-19 8.902e-19 -18.068 -18.051 0.017 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.788 -43.770 0.018 29.98 + O2 0.000e+00 0.000e+00 -43.788 -43.770 0.017 29.98 ------------------------------Saturation indices------------------------------- @@ -918,7 +1024,7 @@ O(0) 0.000e+00 H2(g) -22.04 -25.13 -3.09 H2 H2O(g) -1.64 -0.00 1.63 H2O - Halite -3.33 -1.76 1.57 NaCl + Halite -3.35 -1.78 1.57 NaCl O2(g) -40.92 -43.77 -2.85 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -926,29 +1032,36 @@ O(0) 0.000e+00 Initial solution 3. +----------------------------------User print----------------------------------- + +Na, mol/L: 2.5800e-01 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 2.666e-01 2.666e-01 Charge balance - Na 2.666e-01 2.666e-01 + Cl 2.596e-01 2.596e-01 Charge balance + Na 2.596e-01 2.596e-01 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 23681 - Density (g/cm³) = 1.00913 (Iterated) - Volume (L) = 1.00639 - Viscosity (mPa s) = 1.02451 + Specific Conductance (µS/cm, 20°C) = 23114 + Density (g/cm³) = 1.00885 (Iterated) + Volume (L) = 1.00627 + Viscosity (mPa s) = 1.02393 Activity of water = 0.991 - Ionic strength (mol/kgw) = 2.666e-01 + Ionic strength (mol/kgw) = 2.596e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -3.303e-08 + Total alkalinity (eq/kg) = -3.307e-08 Temperature (°C) = 20.00 - Electrical balance (eq) = -8.736e-15 + Electrical balance (eq) = -9.689e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 (70 overall) + Iterations = 6 (64 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -957,19 +1070,19 @@ Initial solution 3. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.269e-07 1.000e-07 -6.896 -7.000 -0.104 0.00 - OH- 9.896e-08 6.784e-08 -7.005 -7.169 -0.164 -3.60 - H2O 5.551e+01 9.909e-01 1.744 -0.004 0.000 18.05 -Cl 2.666e-01 - Cl- 2.666e-01 1.856e-01 -0.574 -0.731 -0.157 18.34 - HCl 5.079e-09 6.596e-09 -8.294 -8.181 0.113 (0) -H(0) 1.401e-25 - H2 7.004e-26 7.447e-26 -25.155 -25.128 0.027 28.61 -Na 2.666e-01 - Na+ 2.666e-01 1.964e-01 -0.574 -0.707 -0.133 -1.11 - NaOH 1.253e-18 1.333e-18 -17.902 -17.875 0.027 (0) + H+ 1.268e-07 1.000e-07 -6.897 -7.000 -0.103 0.00 + OH- 9.868e-08 6.785e-08 -7.006 -7.168 -0.163 -3.62 + H2O 5.551e+01 9.912e-01 1.744 -0.004 0.000 18.05 +Cl 2.596e-01 + Cl- 2.596e-01 1.813e-01 -0.586 -0.742 -0.156 18.33 + HCl 4.994e-09 6.441e-09 -8.302 -8.191 0.110 (0) +H(0) 1.403e-25 + H2 7.015e-26 7.447e-26 -25.154 -25.128 0.026 28.61 +Na 2.596e-01 + Na+ 2.596e-01 1.916e-01 -0.586 -0.718 -0.132 -1.12 + NaOH 1.224e-18 1.300e-18 -17.912 -17.886 0.026 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.800 -43.773 0.027 29.98 + O2 0.000e+00 0.000e+00 -43.799 -43.773 0.026 29.98 ------------------------------Saturation indices------------------------------- @@ -977,7 +1090,7 @@ O(0) 0.000e+00 H2(g) -22.04 -25.13 -3.09 H2 H2O(g) -1.64 -0.00 1.63 H2O - Halite -3.00 -1.44 1.57 NaCl + Halite -3.03 -1.46 1.57 NaCl O2(g) -40.92 -43.77 -2.85 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -985,29 +1098,36 @@ O(0) 0.000e+00 Initial solution 4. +----------------------------------User print----------------------------------- + +Na, mol/L: 3.4500e-01 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 3.559e-01 3.559e-01 Charge balance - Na 3.559e-01 3.559e-01 + Cl 3.477e-01 3.477e-01 Charge balance + Na 3.477e-01 3.477e-01 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 30796 - Density (g/cm³) = 1.01271 (Iterated) - Volume (L) = 1.00799 - Viscosity (mPa s) = 1.03203 + Specific Conductance (µS/cm, 20°C) = 30152 + Density (g/cm³) = 1.01238 (Iterated) + Volume (L) = 1.00784 + Viscosity (mPa s) = 1.03133 Activity of water = 0.988 - Ionic strength (mol/kgw) = 3.559e-01 + Ionic strength (mol/kgw) = 3.477e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -3.250e-08 + Total alkalinity (eq/kg) = -3.255e-08 Temperature (°C) = 20.00 - Electrical balance (eq) = -3.696e-10 + Electrical balance (eq) = -3.967e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 (100 overall) + Iterations = 6 (94 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1016,19 +1136,19 @@ Initial solution 4. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.286e-07 1.000e-07 -6.891 -7.000 -0.109 0.00 - OH- 1.022e-07 6.763e-08 -6.991 -7.170 -0.179 -3.43 - H2O 5.551e+01 9.879e-01 1.744 -0.005 0.000 18.05 -Cl 3.559e-01 - Cl- 3.559e-01 2.404e-01 -0.449 -0.619 -0.170 18.41 - HCl 6.027e-09 8.542e-09 -8.220 -8.068 0.151 (0) -H(0) 1.372e-25 - H2 6.861e-26 7.447e-26 -25.164 -25.128 0.036 28.61 -Na 3.559e-01 - Na+ 3.559e-01 2.586e-01 -0.449 -0.587 -0.139 -1.01 - NaOH 1.611e-18 1.749e-18 -17.793 -17.757 0.036 (0) + H+ 1.285e-07 1.000e-07 -6.891 -7.000 -0.109 0.00 + OH- 1.019e-07 6.765e-08 -6.992 -7.170 -0.178 -3.45 + H2O 5.551e+01 9.882e-01 1.744 -0.005 0.000 18.05 +Cl 3.477e-01 + Cl- 3.477e-01 2.354e-01 -0.459 -0.628 -0.169 18.40 + HCl 5.950e-09 8.365e-09 -8.225 -8.078 0.148 (0) +H(0) 1.375e-25 + H2 6.874e-26 7.447e-26 -25.163 -25.128 0.035 28.61 +Na 3.477e-01 + Na+ 3.477e-01 2.529e-01 -0.459 -0.597 -0.138 -1.02 + NaOH 1.579e-18 1.711e-18 -17.802 -17.767 0.035 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.811 -43.776 0.036 29.98 + O2 0.000e+00 0.000e+00 -43.810 -43.775 0.035 29.98 ------------------------------Saturation indices------------------------------- @@ -1036,7 +1156,7 @@ O(0) 0.000e+00 H2(g) -22.04 -25.13 -3.09 H2 H2O(g) -1.64 -0.01 1.63 H2O - Halite -2.77 -1.21 1.57 NaCl + Halite -2.79 -1.23 1.57 NaCl O2(g) -40.92 -43.78 -2.85 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -1044,29 +1164,36 @@ O(0) 0.000e+00 Initial solution 5. +----------------------------------User print----------------------------------- + +Na, mol/L: 4.3400e-01 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 4.470e-01 4.470e-01 Charge balance - Na 4.470e-01 4.470e-01 + Cl 4.381e-01 4.381e-01 Charge balance + Na 4.381e-01 4.381e-01 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 37806 - Density (g/cm³) = 1.01632 (Iterated) - Volume (L) = 1.00964 - Viscosity (mPa s) = 1.03985 + Specific Conductance (µS/cm, 20°C) = 37132 + Density (g/cm³) = 1.01597 (Iterated) + Volume (L) = 1.00948 + Viscosity (mPa s) = 1.03908 Activity of water = 0.985 - Ionic strength (mol/kgw) = 4.470e-01 + Ionic strength (mol/kgw) = 4.381e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -3.196e-08 + Total alkalinity (eq/kg) = -3.202e-08 Temperature (°C) = 20.00 - Electrical balance (eq) = -8.114e-14 + Electrical balance (eq) = -9.053e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 (135 overall) + Iterations = 7 (129 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1075,19 +1202,19 @@ Initial solution 5. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.300e-07 1.000e-07 -6.886 -7.000 -0.114 0.00 - OH- 1.047e-07 6.742e-08 -6.980 -7.171 -0.191 -3.27 - H2O 5.551e+01 9.848e-01 1.744 -0.007 0.000 18.05 -Cl 4.470e-01 - Cl- 4.470e-01 2.948e-01 -0.350 -0.530 -0.181 18.47 - HCl 6.760e-09 1.048e-08 -8.170 -7.980 0.190 (0) -H(0) 1.344e-25 - H2 6.719e-26 7.447e-26 -25.173 -25.128 0.045 28.61 -Na 4.470e-01 - Na+ 4.470e-01 3.224e-01 -0.350 -0.492 -0.142 -0.93 - NaOH 1.961e-18 2.174e-18 -17.708 -17.663 0.045 (0) + H+ 1.298e-07 1.000e-07 -6.887 -7.000 -0.113 0.00 + OH- 1.045e-07 6.744e-08 -6.981 -7.171 -0.190 -3.28 + H2O 5.551e+01 9.851e-01 1.744 -0.007 0.000 18.05 +Cl 4.381e-01 + Cl- 4.381e-01 2.896e-01 -0.358 -0.538 -0.180 18.47 + HCl 6.698e-09 1.029e-08 -8.174 -7.988 0.186 (0) +H(0) 1.347e-25 + H2 6.733e-26 7.447e-26 -25.172 -25.128 0.044 28.61 +Na 4.381e-01 + Na+ 4.381e-01 3.162e-01 -0.358 -0.500 -0.142 -0.93 + NaOH 1.928e-18 2.132e-18 -17.715 -17.671 0.044 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.823 -43.778 0.045 29.98 + O2 0.000e+00 0.000e+00 -43.822 -43.778 0.044 29.98 ------------------------------Saturation indices------------------------------- @@ -1095,7 +1222,7 @@ O(0) 0.000e+00 H2(g) -22.04 -25.13 -3.09 H2 H2O(g) -1.64 -0.01 1.63 H2O - Halite -2.59 -1.02 1.57 NaCl + Halite -2.60 -1.04 1.57 NaCl O2(g) -40.92 -43.78 -2.85 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -1103,29 +1230,36 @@ O(0) 0.000e+00 Initial solution 6. +----------------------------------User print----------------------------------- + +Na, mol/L: 5.2300e-01 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 5.378e-01 5.378e-01 Charge balance - Na 5.378e-01 5.378e-01 + Cl 5.288e-01 5.288e-01 Charge balance + Na 5.288e-01 5.288e-01 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 44580 - Density (g/cm³) = 1.01990 (Iterated) - Volume (L) = 1.01131 - Viscosity (mPa s) = 1.04782 + Specific Conductance (µS/cm, 20°C) = 43917 + Density (g/cm³) = 1.01955 (Iterated) + Volume (L) = 1.01114 + Viscosity (mPa s) = 1.04702 Activity of water = 0.982 - Ionic strength (mol/kgw) = 5.378e-01 + Ionic strength (mol/kgw) = 5.288e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -3.143e-08 + Total alkalinity (eq/kg) = -3.148e-08 Temperature (°C) = 20.00 - Electrical balance (eq) = -4.251e-10 + Electrical balance (eq) = -4.564e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 (170 overall) + Iterations = 7 (164 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1134,19 +1268,19 @@ Initial solution 6. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.310e-07 1.000e-07 -6.883 -7.000 -0.117 0.00 - OH- 1.069e-07 6.720e-08 -6.971 -7.173 -0.201 -3.11 - H2O 5.551e+01 9.817e-01 1.744 -0.008 0.000 18.05 -Cl 5.378e-01 - Cl- 5.378e-01 3.481e-01 -0.269 -0.458 -0.189 18.53 - HCl 7.302e-09 1.237e-08 -8.137 -7.908 0.229 (0) -H(0) 1.316e-25 - H2 6.580e-26 7.447e-26 -25.182 -25.128 0.054 28.61 -Na 5.378e-01 - Na+ 5.378e-01 3.868e-01 -0.269 -0.413 -0.143 -0.85 - NaOH 2.297e-18 2.599e-18 -17.639 -17.585 0.054 (0) + H+ 1.309e-07 1.000e-07 -6.883 -7.000 -0.117 0.00 + OH- 1.067e-07 6.723e-08 -6.972 -7.172 -0.201 -3.13 + H2O 5.551e+01 9.820e-01 1.744 -0.008 0.000 18.05 +Cl 5.288e-01 + Cl- 5.288e-01 3.428e-01 -0.277 -0.465 -0.188 18.52 + HCl 7.256e-09 1.218e-08 -8.139 -7.914 0.225 (0) +H(0) 1.319e-25 + H2 6.593e-26 7.447e-26 -25.181 -25.128 0.053 28.61 +Na 5.288e-01 + Na+ 5.288e-01 3.804e-01 -0.277 -0.420 -0.143 -0.86 + NaOH 2.264e-18 2.557e-18 -17.645 -17.592 0.053 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.835 -43.781 0.054 29.98 + O2 0.000e+00 0.000e+00 -43.834 -43.781 0.053 29.98 ------------------------------Saturation indices------------------------------- @@ -1154,7 +1288,7 @@ O(0) 0.000e+00 H2(g) -22.04 -25.13 -3.09 H2 H2O(g) -1.64 -0.01 1.63 H2O - Halite -2.44 -0.87 1.57 NaCl + Halite -2.45 -0.88 1.57 NaCl O2(g) -40.93 -43.78 -2.85 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -1162,29 +1296,36 @@ O(0) 0.000e+00 Initial solution 7. +----------------------------------User print----------------------------------- + +Na, mol/L: 6.1200e-01 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 6.284e-01 6.284e-01 Charge balance - Na 6.284e-01 6.284e-01 + Cl 6.199e-01 6.199e-01 Charge balance + Na 6.199e-01 6.199e-01 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 51140 - Density (g/cm³) = 1.02343 (Iterated) - Volume (L) = 1.01299 - Viscosity (mPa s) = 1.05595 + Specific Conductance (µS/cm, 20°C) = 50529 + Density (g/cm³) = 1.02310 (Iterated) + Volume (L) = 1.01283 + Viscosity (mPa s) = 1.05518 Activity of water = 0.979 - Ionic strength (mol/kgw) = 6.284e-01 + Ionic strength (mol/kgw) = 6.199e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -3.090e-08 + Total alkalinity (eq/kg) = -3.095e-08 Temperature (°C) = 20.00 - Electrical balance (eq) = -2.233e-14 + Electrical balance (eq) = -2.477e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 8 (210 overall) + Iterations = 8 (204 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1193,19 +1334,19 @@ Initial solution 7. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.319e-07 1.000e-07 -6.880 -7.000 -0.120 0.00 - OH- 1.086e-07 6.699e-08 -6.964 -7.174 -0.210 -2.96 - H2O 5.551e+01 9.786e-01 1.744 -0.009 0.000 18.05 -Cl 6.284e-01 - Cl- 6.284e-01 4.005e-01 -0.202 -0.397 -0.196 18.58 - HCl 7.687e-09 1.423e-08 -8.114 -7.847 0.267 (0) -H(0) 1.289e-25 - H2 6.444e-26 7.447e-26 -25.191 -25.128 0.063 28.61 -Na 6.284e-01 - Na+ 6.284e-01 4.520e-01 -0.202 -0.345 -0.143 -0.78 - NaOH 2.620e-18 3.028e-18 -17.582 -17.519 0.063 (0) + H+ 1.318e-07 1.000e-07 -6.880 -7.000 -0.120 0.00 + OH- 1.085e-07 6.701e-08 -6.965 -7.174 -0.209 -2.97 + H2O 5.551e+01 9.789e-01 1.744 -0.009 0.000 18.05 +Cl 6.199e-01 + Cl- 6.199e-01 3.956e-01 -0.208 -0.403 -0.195 18.57 + HCl 7.657e-09 1.406e-08 -8.116 -7.852 0.264 (0) +H(0) 1.291e-25 + H2 6.457e-26 7.447e-26 -25.190 -25.128 0.062 28.61 +Na 6.199e-01 + Na+ 6.199e-01 4.458e-01 -0.208 -0.351 -0.143 -0.78 + NaOH 2.590e-18 2.987e-18 -17.587 -17.525 0.062 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.847 -43.784 0.063 29.98 + O2 0.000e+00 0.000e+00 -43.846 -43.784 0.062 29.98 ------------------------------Saturation indices------------------------------- @@ -1213,7 +1354,7 @@ O(0) 0.000e+00 H2(g) -22.04 -25.13 -3.09 H2 H2O(g) -1.64 -0.01 1.63 H2O - Halite -2.31 -0.74 1.57 NaCl + Halite -2.32 -0.75 1.57 NaCl O2(g) -40.93 -43.78 -2.85 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -1221,29 +1362,36 @@ O(0) 0.000e+00 Initial solution 8. +----------------------------------User print----------------------------------- + +Na, mol/L: 6.8400e-01 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 7.015e-01 7.015e-01 Charge balance - Na 7.015e-01 7.015e-01 + Cl 6.937e-01 6.937e-01 Charge balance + Na 6.937e-01 6.937e-01 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 56302 - Density (g/cm³) = 1.02627 (Iterated) - Volume (L) = 1.01435 - Viscosity (mPa s) = 1.06265 + Specific Conductance (µS/cm, 20°C) = 55759 + Density (g/cm³) = 1.02597 (Iterated) + Volume (L) = 1.01421 + Viscosity (mPa s) = 1.06194 Activity of water = 0.976 - Ionic strength (mol/kgw) = 7.015e-01 + Ionic strength (mol/kgw) = 6.937e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -3.046e-08 + Total alkalinity (eq/kg) = -3.051e-08 Temperature (°C) = 20.00 - Electrical balance (eq) = -2.593e-11 + Electrical balance (eq) = -2.775e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 8 (258 overall) + Iterations = 8 (244 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1252,19 +1400,19 @@ Initial solution 8. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.325e-07 1.000e-07 -6.878 -7.000 -0.122 0.00 - OH- 1.099e-07 6.682e-08 -6.959 -7.175 -0.216 -2.84 - H2O 5.551e+01 9.761e-01 1.744 -0.010 0.000 18.05 -Cl 7.015e-01 - Cl- 7.015e-01 4.423e-01 -0.154 -0.354 -0.200 18.62 - HCl 7.904e-09 1.572e-08 -8.102 -7.804 0.299 (0) -H(0) 1.267e-25 - H2 6.336e-26 7.447e-26 -25.198 -25.128 0.070 28.61 -Na 7.015e-01 - Na+ 7.015e-01 5.055e-01 -0.154 -0.296 -0.142 -0.73 - NaOH 2.874e-18 3.378e-18 -17.542 -17.471 0.070 (0) + H+ 1.324e-07 1.000e-07 -6.878 -7.000 -0.122 0.00 + OH- 1.098e-07 6.684e-08 -6.960 -7.175 -0.215 -2.85 + H2O 5.551e+01 9.764e-01 1.744 -0.010 0.000 18.05 +Cl 6.937e-01 + Cl- 6.937e-01 4.379e-01 -0.159 -0.359 -0.200 18.61 + HCl 7.885e-09 1.556e-08 -8.103 -7.808 0.295 (0) +H(0) 1.270e-25 + H2 6.348e-26 7.447e-26 -25.197 -25.128 0.069 28.61 +Na 6.937e-01 + Na+ 6.937e-01 4.998e-01 -0.159 -0.301 -0.142 -0.73 + NaOH 2.847e-18 3.340e-18 -17.546 -17.476 0.069 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.856 -43.786 0.070 29.98 + O2 0.000e+00 0.000e+00 -43.855 -43.786 0.069 29.98 ------------------------------Saturation indices------------------------------- @@ -1272,7 +1420,7 @@ O(0) 0.000e+00 H2(g) -22.04 -25.13 -3.09 H2 H2O(g) -1.64 -0.01 1.63 H2O - Halite -2.22 -0.65 1.57 NaCl + Halite -2.23 -0.66 1.57 NaCl O2(g) -40.93 -43.79 -2.85 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -1280,29 +1428,36 @@ O(0) 0.000e+00 Initial solution 9. +----------------------------------User print----------------------------------- + +Na, mol/L: 8.6600e-01 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 8.855e-01 8.855e-01 Charge balance - Na 8.855e-01 8.855e-01 + Cl 8.814e-01 8.814e-01 Charge balance + Na 8.814e-01 8.814e-01 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 68813 - Density (g/cm³) = 1.03333 (Iterated) - Volume (L) = 1.01783 - Viscosity (mPa s) = 1.08012 + Specific Conductance (µS/cm, 20°C) = 68539 + Density (g/cm³) = 1.03317 (Iterated) + Volume (L) = 1.01775 + Viscosity (mPa s) = 1.07971 Activity of water = 0.970 - Ionic strength (mol/kgw) = 8.855e-01 + Ionic strength (mol/kgw) = 8.814e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -2.937e-08 + Total alkalinity (eq/kg) = -2.939e-08 Temperature (°C) = 20.00 - Electrical balance (eq) = -4.568e-12 + Electrical balance (eq) = -4.742e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 (312 overall) + Iterations = 9 (289 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1312,18 +1467,18 @@ Initial solution 9. Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.337e-07 1.000e-07 -6.874 -7.000 -0.126 0.00 - OH- 1.125e-07 6.640e-08 -6.949 -7.178 -0.229 -2.55 - H2O 5.551e+01 9.699e-01 1.744 -0.013 0.000 18.05 -Cl 8.855e-01 - Cl- 8.855e-01 5.466e-01 -0.053 -0.262 -0.210 18.71 - HCl 8.156e-09 1.942e-08 -8.089 -7.712 0.377 (0) -H(0) 1.215e-25 - H2 6.074e-26 7.447e-26 -25.217 -25.128 0.089 28.61 -Na 8.855e-01 - Na+ 8.855e-01 6.442e-01 -0.053 -0.191 -0.138 -0.60 - NaOH 3.488e-18 4.277e-18 -17.457 -17.369 0.089 (0) + OH- 1.124e-07 6.640e-08 -6.949 -7.178 -0.229 -2.55 + H2O 5.551e+01 9.700e-01 1.744 -0.013 0.000 18.05 +Cl 8.814e-01 + Cl- 8.814e-01 5.443e-01 -0.055 -0.264 -0.209 18.71 + HCl 8.154e-09 1.934e-08 -8.089 -7.714 0.375 (0) +H(0) 1.216e-25 + H2 6.079e-26 7.447e-26 -25.216 -25.128 0.088 28.61 +Na 8.814e-01 + Na+ 8.814e-01 6.411e-01 -0.055 -0.193 -0.138 -0.61 + NaOH 3.475e-18 4.257e-18 -17.459 -17.371 0.088 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.880 -43.792 0.089 29.98 + O2 0.000e+00 0.000e+00 -43.880 -43.792 0.088 29.98 ------------------------------Saturation indices------------------------------- @@ -1331,7 +1486,7 @@ O(0) 0.000e+00 H2(g) -22.04 -25.13 -3.09 H2 H2O(g) -1.65 -0.01 1.63 H2O - Halite -2.02 -0.45 1.57 NaCl + Halite -2.02 -0.46 1.57 NaCl O2(g) -40.94 -43.79 -2.85 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -1339,29 +1494,36 @@ O(0) 0.000e+00 Initial solution 10. +----------------------------------User print----------------------------------- + +Na, mol/L: 1.0320e+00 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 1.053e+00 1.053e+00 Charge balance - Na 1.053e+00 1.053e+00 + Cl 1.054e+00 1.054e+00 Charge balance + Na 1.054e+00 1.054e+00 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 79603 - Density (g/cm³) = 1.03964 (Iterated) - Volume (L) = 1.02104 - Viscosity (mPa s) = 1.09671 + Specific Conductance (µS/cm, 20°C) = 79677 + Density (g/cm³) = 1.03969 (Iterated) + Volume (L) = 1.02106 + Viscosity (mPa s) = 1.09683 Activity of water = 0.964 - Ionic strength (mol/kgw) = 1.053e+00 + Ionic strength (mol/kgw) = 1.054e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -2.839e-08 + Total alkalinity (eq/kg) = -2.838e-08 Temperature (°C) = 20.00 - Electrical balance (eq) = -1.027e-12 + Electrical balance (eq) = -1.030e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 (366 overall) + Iterations = 9 (343 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1371,16 +1533,16 @@ Initial solution 10. Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.346e-07 1.000e-07 -6.871 -7.000 -0.129 0.00 - OH- 1.143e-07 6.601e-08 -6.942 -7.180 -0.238 -2.29 + OH- 1.143e-07 6.600e-08 -6.942 -7.180 -0.238 -2.29 H2O 5.551e+01 9.642e-01 1.744 -0.016 0.000 18.05 -Cl 1.053e+00 - Cl- 1.053e+00 6.404e-01 0.022 -0.194 -0.216 18.78 - HCl 8.112e-09 2.276e-08 -8.091 -7.643 0.448 (0) +Cl 1.054e+00 + Cl- 1.054e+00 6.411e-01 0.023 -0.193 -0.216 18.78 + HCl 8.111e-09 2.278e-08 -8.091 -7.642 0.448 (0) H(0) 1.169e-25 - H2 5.844e-26 7.447e-26 -25.233 -25.128 0.105 28.61 -Na 1.053e+00 - Na+ 1.053e+00 7.759e-01 0.022 -0.110 -0.132 -0.50 - NaOH 4.019e-18 5.121e-18 -17.396 -17.291 0.105 (0) + H2 5.843e-26 7.447e-26 -25.233 -25.128 0.105 28.61 +Na 1.054e+00 + Na+ 1.054e+00 7.768e-01 0.023 -0.110 -0.132 -0.50 + NaOH 4.023e-18 5.127e-18 -17.395 -17.290 0.105 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -43.902 -43.797 0.105 29.98 @@ -1398,29 +1560,36 @@ O(0) 0.000e+00 Initial solution 11. +----------------------------------User print----------------------------------- + +Na, mol/L: 1.3690e+00 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 1.390e+00 1.390e+00 Charge balance - Na 1.390e+00 1.390e+00 + Cl 1.407e+00 1.407e+00 Charge balance + Na 1.407e+00 1.407e+00 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 99842 - Density (g/cm³) = 1.05215 (Iterated) - Volume (L) = 1.02762 - Viscosity (mPa s) = 1.13240 - Activity of water = 0.953 - Ionic strength (mol/kgw) = 1.390e+00 + Specific Conductance (µS/cm, 20°C) = 100854 + Density (g/cm³) = 1.05280 (Iterated) + Volume (L) = 1.02797 + Viscosity (mPa s) = 1.13437 + Activity of water = 0.952 + Ionic strength (mol/kgw) = 1.407e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -2.652e-08 + Total alkalinity (eq/kg) = -2.642e-08 Temperature (°C) = 20.00 - Electrical balance (eq) = -3.757e-15 + Electrical balance (eq) = -4.027e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 (429 overall) + Iterations = 9 (397 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1430,18 +1599,18 @@ Initial solution 11. Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.359e-07 1.000e-07 -6.867 -7.000 -0.133 0.00 - OH- 1.169e-07 6.522e-08 -6.932 -7.186 -0.253 -1.78 - H2O 5.551e+01 9.528e-01 1.744 -0.021 0.000 18.05 -Cl 1.390e+00 - Cl- 1.390e+00 8.285e-01 0.143 -0.082 -0.225 18.91 - HCl 7.544e-09 2.944e-08 -8.122 -7.531 0.591 (0) -H(0) 1.082e-25 - H2 5.408e-26 7.447e-26 -25.267 -25.128 0.139 28.61 -Na 1.390e+00 - Na+ 1.390e+00 1.060e+00 0.143 0.025 -0.117 -0.33 - NaOH 5.021e-18 6.915e-18 -17.299 -17.160 0.139 (0) + OH- 1.170e-07 6.518e-08 -6.932 -7.186 -0.254 -1.76 + H2O 5.551e+01 9.522e-01 1.744 -0.021 0.000 18.05 +Cl 1.407e+00 + Cl- 1.407e+00 8.384e-01 0.148 -0.077 -0.225 18.92 + HCl 7.502e-09 2.979e-08 -8.125 -7.526 0.599 (0) +H(0) 1.077e-25 + H2 5.386e-26 7.447e-26 -25.269 -25.128 0.141 28.61 +Na 1.407e+00 + Na+ 1.407e+00 1.076e+00 0.148 0.032 -0.117 -0.32 + NaOH 5.072e-18 7.013e-18 -17.295 -17.154 0.141 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.946 -43.807 0.139 29.98 + O2 0.000e+00 0.000e+00 -43.948 -43.808 0.141 29.98 ------------------------------Saturation indices------------------------------- @@ -1449,7 +1618,7 @@ O(0) 0.000e+00 H2(g) -22.04 -25.13 -3.09 H2 H2O(g) -1.65 -0.02 1.63 H2O - Halite -1.62 -0.06 1.57 NaCl + Halite -1.61 -0.04 1.57 NaCl O2(g) -40.95 -43.81 -2.85 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -1457,29 +1626,37 @@ O(0) 0.000e+00 Initial solution 12. +NaCl, AARD: 0.35 % +----------------------------------User print----------------------------------- + +Na, mol/L: 1.6770e+00 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 1.695e+00 1.695e+00 Charge balance - Na 1.695e+00 1.695e+00 + Cl 1.735e+00 1.735e+00 Charge balance + Na 1.735e+00 1.735e+00 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 116544 - Density (g/cm³) = 1.06322 (Iterated) - Volume (L) = 1.03372 - Viscosity (mPa s) = 1.16744 - Activity of water = 0.942 - Ionic strength (mol/kgw) = 1.695e+00 + Specific Conductance (µS/cm, 20°C) = 118597 + Density (g/cm³) = 1.06464 (Iterated) + Volume (L) = 1.03452 + Viscosity (mPa s) = 1.17217 + Activity of water = 0.941 + Ionic strength (mol/kgw) = 1.735e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -2.503e-08 + Total alkalinity (eq/kg) = -2.485e-08 Temperature (°C) = 20.00 - Electrical balance (eq) = -9.335e-09 + Electrical balance (eq) = -9.708e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 8 (485 overall) + Iterations = 8 (445 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1488,19 +1665,19 @@ Initial solution 12. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.368e-07 1.000e-07 -6.864 -7.000 -0.136 0.00 - OH- 1.185e-07 6.451e-08 -6.926 -7.190 -0.264 -1.34 - H2O 5.551e+01 9.424e-01 1.744 -0.026 0.000 18.05 -Cl 1.695e+00 - Cl- 1.695e+00 9.993e-01 0.229 -0.000 -0.230 19.02 - HCl 6.743e-09 3.551e-08 -8.171 -7.450 0.722 (0) -H(0) 1.008e-25 - H2 5.040e-26 7.447e-26 -25.298 -25.128 0.170 28.61 -Na 1.695e+00 - Na+ 1.695e+00 1.343e+00 0.229 0.128 -0.101 -0.18 - NaOH 5.863e-18 8.662e-18 -17.232 -17.062 0.170 (0) + H+ 1.369e-07 1.000e-07 -6.864 -7.000 -0.136 0.00 + OH- 1.187e-07 6.442e-08 -6.926 -7.191 -0.265 -1.28 + H2O 5.551e+01 9.410e-01 1.744 -0.026 0.000 18.05 +Cl 1.735e+00 + Cl- 1.735e+00 1.022e+00 0.239 0.009 -0.230 19.03 + HCl 6.630e-09 3.630e-08 -8.178 -7.440 0.738 (0) +H(0) 9.989e-26 + H2 4.995e-26 7.447e-26 -25.301 -25.128 0.173 28.61 +Na 1.735e+00 + Na+ 1.735e+00 1.381e+00 0.239 0.140 -0.099 -0.17 + NaOH 5.967e-18 8.898e-18 -17.224 -17.051 0.173 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.986 -43.817 0.170 29.98 + O2 0.000e+00 0.000e+00 -43.991 -43.818 0.173 29.98 ------------------------------Saturation indices------------------------------- @@ -1508,7 +1685,7 @@ O(0) 0.000e+00 H2(g) -22.04 -25.13 -3.09 H2 H2O(g) -1.66 -0.03 1.63 H2O - Halite -1.44 0.13 1.57 NaCl + Halite -1.42 0.15 1.57 NaCl O2(g) -40.96 -43.82 -2.85 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -1557,27 +1734,34 @@ Beginning of initial solution calculations. Initial solution 1. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 4.5000e-02 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 4.662e-02 4.662e-02 - Cl 9.324e-02 9.324e-02 Charge balance + Ca 4.512e-02 4.512e-02 + Cl 9.024e-02 9.024e-02 Charge balance ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 8730 - Density (g/cm³) = 1.00248 (Iterated) - Volume (L) = 1.00269 - Viscosity (mPa s) = 1.01985 + Specific Conductance (µS/cm, 20°C) = 8473 + Density (g/cm³) = 1.00235 (Iterated) + Volume (L) = 1.00266 + Viscosity (mPa s) = 1.01934 Activity of water = 0.998 - Ionic strength (mol/kgw) = 1.399e-01 + Ionic strength (mol/kgw) = 1.354e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.606e-09 + Total alkalinity (eq/kg) = 2.629e-09 Temperature (°C) = 20.00 - Electrical balance (eq) = -3.996e-12 + Electrical balance (eq) = -3.521e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 5 (20 overall) Total H = 1.110124e+02 @@ -1588,17 +1772,17 @@ Initial solution 1. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.230e-07 1.000e-07 -6.910 -7.000 -0.090 0.00 - OH- 9.263e-08 6.829e-08 -7.033 -7.166 -0.132 -3.87 - H2O 5.551e+01 9.976e-01 1.744 -0.001 0.000 18.05 -Ca 4.662e-02 - Ca+2 4.662e-02 1.669e-02 -1.331 -1.777 -0.446 -17.43 - CaOH+ 3.614e-08 2.764e-08 -7.442 -7.558 -0.116 (0) -Cl 9.324e-02 - Cl- 9.324e-02 6.936e-02 -1.030 -1.159 -0.129 18.21 - HCl 2.149e-09 2.465e-09 -8.668 -8.608 0.060 (0) -H(0) 1.442e-25 - H2 7.211e-26 7.447e-26 -25.142 -25.128 0.014 28.61 + H+ 1.228e-07 1.000e-07 -6.911 -7.000 -0.089 0.00 + OH- 9.231e-08 6.830e-08 -7.035 -7.166 -0.131 -3.88 + H2O 5.551e+01 9.977e-01 1.744 -0.001 0.000 18.05 +Ca 4.512e-02 + Ca+2 4.512e-02 1.631e-02 -1.346 -1.788 -0.442 -17.44 + CaOH+ 3.522e-08 2.700e-08 -7.453 -7.569 -0.115 (0) +Cl 9.024e-02 + Cl- 9.024e-02 6.734e-02 -1.045 -1.172 -0.127 18.21 + HCl 2.096e-09 2.393e-09 -8.679 -8.621 0.058 (0) +H(0) 1.444e-25 + H2 7.219e-26 7.447e-26 -25.142 -25.128 0.014 28.61 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -43.781 -43.767 0.014 29.98 @@ -1615,27 +1799,34 @@ O(0) 0.000e+00 Initial solution 2. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 9.1000e-02 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 9.404e-02 9.404e-02 - Cl 1.881e-01 1.881e-01 Charge balance + Ca 9.133e-02 9.133e-02 + Cl 1.827e-01 1.827e-01 Charge balance ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 16501 - Density (g/cm³) = 1.00678 (Iterated) - Volume (L) = 1.00363 - Viscosity (mPa s) = 1.03564 + Specific Conductance (µS/cm, 20°C) = 16071 + Density (g/cm³) = 1.00653 (Iterated) + Volume (L) = 1.00358 + Viscosity (mPa s) = 1.03475 Activity of water = 0.995 - Ionic strength (mol/kgw) = 2.821e-01 + Ionic strength (mol/kgw) = 2.740e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.180e-08 + Total alkalinity (eq/kg) = 3.029e-08 Temperature (°C) = 20.00 - Electrical balance (eq) = -2.167e-12 + Electrical balance (eq) = -2.294e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 5 (40 overall) Total H = 1.110124e+02 @@ -1646,19 +1837,19 @@ Initial solution 2. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.273e-07 1.000e-07 -6.895 -7.000 -0.105 0.00 - OH- 1.001e-07 6.813e-08 -7.000 -7.167 -0.167 -3.57 - H2O 5.551e+01 9.952e-01 1.744 -0.002 0.000 18.05 -Ca 9.404e-02 - Ca+2 9.404e-02 2.788e-02 -1.027 -1.555 -0.528 -17.20 - CaOH+ 6.250e-08 4.605e-08 -7.204 -7.337 -0.133 (0) -Cl 1.881e-01 - Cl- 1.881e-01 1.302e-01 -0.726 -0.885 -0.160 18.35 - HCl 3.508e-09 4.626e-09 -8.455 -8.335 0.120 (0) -H(0) 1.396e-25 - H2 6.979e-26 7.447e-26 -25.156 -25.128 0.028 28.61 + H+ 1.271e-07 1.000e-07 -6.896 -7.000 -0.104 0.00 + OH- 9.972e-08 6.814e-08 -7.001 -7.167 -0.165 -3.59 + H2O 5.551e+01 9.953e-01 1.744 -0.002 0.000 18.05 +Ca 9.133e-02 + Ca+2 9.133e-02 2.728e-02 -1.039 -1.564 -0.525 -17.21 + CaOH+ 6.109e-08 4.505e-08 -7.214 -7.346 -0.132 (0) +Cl 1.827e-01 + Cl- 1.827e-01 1.268e-01 -0.738 -0.897 -0.158 18.34 + HCl 3.445e-09 4.506e-09 -8.463 -8.346 0.117 (0) +H(0) 1.398e-25 + H2 6.992e-26 7.447e-26 -25.155 -25.128 0.027 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.798 -43.769 0.028 29.98 + O2 0.000e+00 0.000e+00 -43.797 -43.769 0.027 29.98 ------------------------------Saturation indices------------------------------- @@ -1673,29 +1864,36 @@ O(0) 0.000e+00 Initial solution 3. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 1.3700e-01 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.412e-01 1.412e-01 - Cl 2.825e-01 2.825e-01 Charge balance + Ca 1.376e-01 1.376e-01 + Cl 2.752e-01 2.752e-01 Charge balance ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 23749 - Density (g/cm³) = 1.01102 (Iterated) - Volume (L) = 1.00461 - Viscosity (mPa s) = 1.05090 + Specific Conductance (µS/cm, 20°C) = 23208 + Density (g/cm³) = 1.01069 (Iterated) + Volume (L) = 1.00453 + Viscosity (mPa s) = 1.04974 Activity of water = 0.993 - Ionic strength (mol/kgw) = 4.237e-01 + Ionic strength (mol/kgw) = 4.129e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.688e-08 + Total alkalinity (eq/kg) = 5.503e-08 Temperature (°C) = 20.00 - Electrical balance (eq) = -1.271e-14 + Electrical balance (eq) = -1.426e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 (70 overall) + Iterations = 6 (64 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1704,19 +1902,19 @@ Initial solution 3. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.296e-07 1.000e-07 -6.887 -7.000 -0.113 0.00 - OH- 1.049e-07 6.796e-08 -6.979 -7.168 -0.188 -3.31 - H2O 5.551e+01 9.928e-01 1.744 -0.003 0.000 18.05 -Ca 1.412e-01 - Ca+2 1.412e-01 3.825e-02 -0.850 -1.417 -0.567 -17.04 - CaOH+ 8.602e-08 6.302e-08 -7.065 -7.201 -0.135 (0) -Cl 2.825e-01 - Cl- 2.825e-01 1.873e-01 -0.549 -0.727 -0.178 18.46 - HCl 4.395e-09 6.657e-09 -8.357 -8.177 0.180 (0) -H(0) 1.351e-25 - H2 6.755e-26 7.447e-26 -25.170 -25.128 0.042 28.61 + H+ 1.295e-07 1.000e-07 -6.888 -7.000 -0.112 0.00 + OH- 1.046e-07 6.798e-08 -6.981 -7.168 -0.187 -3.33 + H2O 5.551e+01 9.930e-01 1.744 -0.003 0.000 18.05 +Ca 1.376e-01 + Ca+2 1.376e-01 3.746e-02 -0.861 -1.426 -0.565 -17.05 + CaOH+ 8.428e-08 6.173e-08 -7.074 -7.209 -0.135 (0) +Cl 2.752e-01 + Cl- 2.752e-01 1.830e-01 -0.560 -0.737 -0.177 18.45 + HCl 4.340e-09 6.504e-09 -8.363 -8.187 0.176 (0) +H(0) 1.354e-25 + H2 6.772e-26 7.447e-26 -25.169 -25.128 0.041 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.814 -43.771 0.042 29.98 + O2 0.000e+00 0.000e+00 -43.813 -43.771 0.041 29.98 ------------------------------Saturation indices------------------------------- @@ -1731,29 +1929,36 @@ O(0) 0.000e+00 Initial solution 4. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 1.8300e-01 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.882e-01 1.882e-01 - Cl 3.764e-01 3.764e-01 Charge balance + Ca 1.840e-01 1.840e-01 + Cl 3.680e-01 3.680e-01 Charge balance ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 30624 - Density (g/cm³) = 1.01521 (Iterated) - Volume (L) = 1.00560 - Viscosity (mPa s) = 1.06587 - Activity of water = 0.990 - Ionic strength (mol/kgw) = 5.646e-01 + Specific Conductance (µS/cm, 20°C) = 30023 + Density (g/cm³) = 1.01483 (Iterated) + Volume (L) = 1.00551 + Viscosity (mPa s) = 1.06454 + Activity of water = 0.991 + Ionic strength (mol/kgw) = 5.520e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 8.029e-08 + Total alkalinity (eq/kg) = 7.825e-08 Temperature (°C) = 20.00 - Electrical balance (eq) = -5.328e-10 + Electrical balance (eq) = -5.665e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 (100 overall) + Iterations = 6 (88 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1762,19 +1967,19 @@ Initial solution 4. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.313e-07 1.000e-07 -6.882 -7.000 -0.118 0.00 - OH- 1.085e-07 6.780e-08 -6.965 -7.169 -0.204 -3.07 - H2O 5.551e+01 9.904e-01 1.744 -0.004 0.000 18.05 -Ca 1.882e-01 - Ca+2 1.882e-01 4.858e-02 -0.725 -1.314 -0.588 -16.92 - CaOH+ 1.080e-07 7.985e-08 -6.966 -7.098 -0.131 (0) -Cl 3.764e-01 - Cl- 3.764e-01 2.424e-01 -0.424 -0.615 -0.191 18.54 - HCl 4.954e-09 8.614e-09 -8.305 -8.065 0.240 (0) -H(0) 1.308e-25 - H2 6.539e-26 7.447e-26 -25.184 -25.128 0.056 28.61 + H+ 1.311e-07 1.000e-07 -6.882 -7.000 -0.118 0.00 + OH- 1.082e-07 6.781e-08 -6.966 -7.169 -0.203 -3.09 + H2O 5.551e+01 9.906e-01 1.744 -0.004 0.000 18.05 +Ca 1.840e-01 + Ca+2 1.840e-01 4.765e-02 -0.735 -1.322 -0.587 -16.93 + CaOH+ 1.061e-07 7.834e-08 -6.974 -7.106 -0.132 (0) +Cl 3.680e-01 + Cl- 3.680e-01 2.376e-01 -0.434 -0.624 -0.190 18.54 + HCl 4.915e-09 8.442e-09 -8.309 -8.074 0.235 (0) +H(0) 1.312e-25 + H2 6.558e-26 7.447e-26 -25.183 -25.128 0.055 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.830 -43.774 0.056 29.98 + O2 0.000e+00 0.000e+00 -43.829 -43.773 0.055 29.98 ------------------------------Saturation indices------------------------------- @@ -1789,29 +1994,36 @@ O(0) 0.000e+00 Initial solution 5. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 2.3000e-01 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 2.360e-01 2.360e-01 - Cl 4.719e-01 4.719e-01 Charge balance + Ca 2.315e-01 2.315e-01 + Cl 4.630e-01 4.630e-01 Charge balance ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 37336 - Density (g/cm³) = 1.01944 (Iterated) - Volume (L) = 1.00662 - Viscosity (mPa s) = 1.08098 + Specific Conductance (µS/cm, 20°C) = 36721 + Density (g/cm³) = 1.01904 (Iterated) + Volume (L) = 1.00653 + Viscosity (mPa s) = 1.07957 Activity of water = 0.988 - Ionic strength (mol/kgw) = 7.079e-01 + Ionic strength (mol/kgw) = 6.945e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.031e-07 + Total alkalinity (eq/kg) = 1.010e-07 Temperature (°C) = 20.00 - Electrical balance (eq) = -1.520e-13 + Electrical balance (eq) = -1.669e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 (135 overall) + Iterations = 7 (123 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1820,19 +2032,19 @@ Initial solution 5. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.325e-07 1.000e-07 -6.878 -7.000 -0.122 0.00 - OH- 1.114e-07 6.763e-08 -6.953 -7.170 -0.217 -2.83 - H2O 5.551e+01 9.880e-01 1.744 -0.005 0.000 18.05 -Ca 2.360e-01 - Ca+2 2.360e-01 5.943e-02 -0.627 -1.226 -0.599 -16.81 - CaOH+ 1.296e-07 9.745e-08 -6.888 -7.011 -0.124 (0) -Cl 4.719e-01 - Cl- 4.719e-01 2.973e-01 -0.326 -0.527 -0.201 18.62 - HCl 5.280e-09 1.056e-08 -8.277 -7.976 0.301 (0) -H(0) 1.265e-25 - H2 6.327e-26 7.447e-26 -25.199 -25.128 0.071 28.61 + H+ 1.324e-07 1.000e-07 -6.878 -7.000 -0.122 0.00 + OH- 1.111e-07 6.765e-08 -6.954 -7.170 -0.216 -2.85 + H2O 5.551e+01 9.882e-01 1.744 -0.005 0.000 18.05 +Ca 2.315e-01 + Ca+2 2.315e-01 5.840e-02 -0.635 -1.234 -0.598 -16.82 + CaOH+ 1.276e-07 9.578e-08 -6.894 -7.019 -0.125 (0) +Cl 4.630e-01 + Cl- 4.630e-01 2.922e-01 -0.334 -0.534 -0.200 18.61 + HCl 5.258e-09 1.038e-08 -8.279 -7.984 0.296 (0) +H(0) 1.269e-25 + H2 6.347e-26 7.447e-26 -25.197 -25.128 0.069 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.846 -43.776 0.071 29.98 + O2 0.000e+00 0.000e+00 -43.845 -43.775 0.069 29.98 ------------------------------Saturation indices------------------------------- @@ -1847,29 +2059,36 @@ O(0) 0.000e+00 Initial solution 6. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 2.7700e-01 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 2.835e-01 2.835e-01 - Cl 5.670e-01 5.670e-01 Charge balance + Ca 2.791e-01 2.791e-01 + Cl 5.582e-01 5.582e-01 Charge balance ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 43776 - Density (g/cm³) = 1.02362 (Iterated) - Volume (L) = 1.00766 - Viscosity (mPa s) = 1.09595 + Specific Conductance (µS/cm, 20°C) = 43188 + Density (g/cm³) = 1.02324 (Iterated) + Volume (L) = 1.00756 + Viscosity (mPa s) = 1.09457 Activity of water = 0.986 - Ionic strength (mol/kgw) = 8.505e-01 + Ionic strength (mol/kgw) = 8.373e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.252e-07 + Total alkalinity (eq/kg) = 1.232e-07 Temperature (°C) = 20.00 - Electrical balance (eq) = -7.656e-10 + Electrical balance (eq) = -8.110e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 (177 overall) + Iterations = 7 (158 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1878,19 +2097,19 @@ Initial solution 6. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.335e-07 1.000e-07 -6.875 -7.000 -0.125 0.00 - OH- 1.137e-07 6.747e-08 -6.944 -7.171 -0.227 -2.60 - H2O 5.551e+01 9.855e-01 1.744 -0.006 0.000 18.05 -Ca 2.835e-01 - Ca+2 2.835e-01 7.078e-02 -0.547 -1.150 -0.603 -16.71 - CaOH+ 1.504e-07 1.158e-07 -6.823 -6.936 -0.114 (0) -Cl 5.670e-01 - Cl- 5.670e-01 3.513e-01 -0.246 -0.454 -0.208 18.69 - HCl 5.424e-09 1.248e-08 -8.266 -7.904 0.362 (0) -H(0) 1.225e-25 - H2 6.123e-26 7.447e-26 -25.213 -25.128 0.085 28.61 + H+ 1.334e-07 1.000e-07 -6.875 -7.000 -0.125 0.00 + OH- 1.135e-07 6.748e-08 -6.945 -7.171 -0.226 -2.62 + H2O 5.551e+01 9.858e-01 1.744 -0.006 0.000 18.05 +Ca 2.791e-01 + Ca+2 2.791e-01 6.970e-02 -0.554 -1.157 -0.603 -16.72 + CaOH+ 1.485e-07 1.140e-07 -6.828 -6.943 -0.115 (0) +Cl 5.582e-01 + Cl- 5.582e-01 3.463e-01 -0.253 -0.461 -0.207 18.68 + HCl 5.417e-09 1.230e-08 -8.266 -7.910 0.356 (0) +H(0) 1.228e-25 + H2 6.141e-26 7.447e-26 -25.212 -25.128 0.084 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.863 -43.778 0.085 29.98 + O2 0.000e+00 0.000e+00 -43.861 -43.778 0.084 29.98 ------------------------------Saturation indices------------------------------- @@ -1905,29 +2124,36 @@ O(0) 0.000e+00 Initial solution 7. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 3.2400e-01 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 3.308e-01 3.308e-01 - Cl 6.617e-01 6.617e-01 Charge balance + Ca 3.268e-01 3.268e-01 + Cl 6.536e-01 6.536e-01 Charge balance ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 49971 - Density (g/cm³) = 1.02777 (Iterated) - Volume (L) = 1.00871 - Viscosity (mPa s) = 1.11083 + Specific Conductance (µS/cm, 20°C) = 49450 + Density (g/cm³) = 1.02741 (Iterated) + Volume (L) = 1.00862 + Viscosity (mPa s) = 1.10956 Activity of water = 0.983 - Ionic strength (mol/kgw) = 9.925e-01 + Ionic strength (mol/kgw) = 9.804e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.466e-07 + Total alkalinity (eq/kg) = 1.448e-07 Temperature (°C) = 20.00 - Electrical balance (eq) = -6.376e-14 + Electrical balance (eq) = -6.875e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 8 (225 overall) + Iterations = 8 (198 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1936,19 +2162,19 @@ Initial solution 7. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.343e-07 1.000e-07 -6.872 -7.000 -0.128 0.00 - OH- 1.157e-07 6.730e-08 -6.937 -7.172 -0.235 -2.38 - H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.05 -Ca 3.308e-01 - Ca+2 3.308e-01 8.274e-02 -0.480 -1.082 -0.602 -16.63 - CaOH+ 1.707e-07 1.350e-07 -6.768 -6.870 -0.102 (0) -Cl 6.617e-01 - Cl- 6.617e-01 4.045e-01 -0.179 -0.393 -0.214 18.75 - HCl 5.435e-09 1.437e-08 -8.265 -7.842 0.422 (0) -H(0) 1.185e-25 - H2 5.926e-26 7.447e-26 -25.227 -25.128 0.099 28.61 + H+ 1.342e-07 1.000e-07 -6.872 -7.000 -0.128 0.00 + OH- 1.155e-07 6.732e-08 -6.937 -7.172 -0.234 -2.40 + H2O 5.551e+01 9.833e-01 1.744 -0.007 0.000 18.05 +Ca 3.268e-01 + Ca+2 3.268e-01 8.169e-02 -0.486 -1.088 -0.602 -16.63 + CaOH+ 1.690e-07 1.333e-07 -6.772 -6.875 -0.103 (0) +Cl 6.536e-01 + Cl- 6.536e-01 4.000e-01 -0.185 -0.398 -0.213 18.75 + HCl 5.438e-09 1.421e-08 -8.265 -7.847 0.417 (0) +H(0) 1.188e-25 + H2 5.942e-26 7.447e-26 -25.226 -25.128 0.098 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.879 -43.780 0.099 29.98 + O2 0.000e+00 0.000e+00 -43.878 -43.780 0.098 29.98 ------------------------------Saturation indices------------------------------- @@ -1963,29 +2189,36 @@ O(0) 0.000e+00 Initial solution 8. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 3.7200e-01 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 3.790e-01 3.790e-01 - Cl 7.580e-01 7.580e-01 Charge balance + Ca 3.756e-01 3.756e-01 + Cl 7.512e-01 7.512e-01 Charge balance ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 56069 - Density (g/cm³) = 1.03196 (Iterated) - Volume (L) = 1.00979 - Viscosity (mPa s) = 1.12596 + Specific Conductance (µS/cm, 20°C) = 55649 + Density (g/cm³) = 1.03167 (Iterated) + Volume (L) = 1.00971 + Viscosity (mPa s) = 1.12490 Activity of water = 0.981 - Ionic strength (mol/kgw) = 1.137e+00 + Ionic strength (mol/kgw) = 1.127e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.681e-07 + Total alkalinity (eq/kg) = 1.666e-07 Temperature (°C) = 20.00 - Electrical balance (eq) = -3.243e-10 + Electrical balance (eq) = -3.387e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 8 (273 overall) + Iterations = 8 (238 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1995,18 +2228,18 @@ Initial solution 8. Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.349e-07 1.000e-07 -6.870 -7.000 -0.130 0.00 - OH- 1.174e-07 6.713e-08 -6.930 -7.173 -0.243 -2.16 - H2O 5.551e+01 9.807e-01 1.744 -0.008 0.000 18.05 -Ca 3.790e-01 - Ca+2 3.790e-01 9.571e-02 -0.421 -1.019 -0.598 -16.54 - CaOH+ 1.910e-07 1.558e-07 -6.719 -6.808 -0.088 (0) -Cl 7.580e-01 - Cl- 7.580e-01 4.584e-01 -0.120 -0.339 -0.218 18.81 - HCl 5.346e-09 1.629e-08 -8.272 -7.788 0.484 (0) -H(0) 1.146e-25 - H2 5.732e-26 7.447e-26 -25.242 -25.128 0.114 28.61 + OH- 1.173e-07 6.714e-08 -6.931 -7.173 -0.242 -2.17 + H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 18.05 +Ca 3.756e-01 + Ca+2 3.756e-01 9.478e-02 -0.425 -1.023 -0.598 -16.55 + CaOH+ 1.896e-07 1.543e-07 -6.722 -6.812 -0.089 (0) +Cl 7.512e-01 + Cl- 7.512e-01 4.546e-01 -0.124 -0.342 -0.218 18.81 + HCl 5.355e-09 1.616e-08 -8.271 -7.792 0.480 (0) +H(0) 1.149e-25 + H2 5.745e-26 7.447e-26 -25.241 -25.128 0.113 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.896 -43.782 0.114 29.98 + O2 0.000e+00 0.000e+00 -43.895 -43.782 0.113 29.98 ------------------------------Saturation indices------------------------------- @@ -2021,29 +2254,36 @@ O(0) 0.000e+00 Initial solution 9. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 4.6900e-01 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 4.756e-01 4.756e-01 - Cl 9.513e-01 9.513e-01 Charge balance + Ca 4.746e-01 4.746e-01 + Cl 9.492e-01 9.492e-01 Charge balance ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 67747 - Density (g/cm³) = 1.04030 (Iterated) - Volume (L) = 1.01200 - Viscosity (mPa s) = 1.15644 + Specific Conductance (µS/cm, 20°C) = 67628 + Density (g/cm³) = 1.04021 (Iterated) + Volume (L) = 1.01198 + Viscosity (mPa s) = 1.15612 Activity of water = 0.976 - Ionic strength (mol/kgw) = 1.427e+00 + Ionic strength (mol/kgw) = 1.424e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.102e-07 + Total alkalinity (eq/kg) = 2.097e-07 Temperature (°C) = 20.00 - Electrical balance (eq) = -9.150e-12 + Electrical balance (eq) = -9.108e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 (327 overall) + Iterations = 9 (283 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2054,17 +2294,17 @@ Initial solution 9. H+ 1.360e-07 1.000e-07 -6.866 -7.000 -0.134 0.00 OH- 1.201e-07 6.680e-08 -6.920 -7.175 -0.255 -1.73 - H2O 5.551e+01 9.757e-01 1.744 -0.011 0.000 18.05 -Ca 4.756e-01 - Ca+2 4.756e-01 1.246e-01 -0.323 -0.904 -0.582 -16.39 - CaOH+ 2.310e-07 2.018e-07 -6.636 -6.695 -0.059 (0) -Cl 9.513e-01 - Cl- 9.513e-01 5.663e-01 -0.022 -0.247 -0.225 18.92 - HCl 4.970e-09 2.012e-08 -8.304 -7.696 0.607 (0) -H(0) 1.072e-25 - H2 5.362e-26 7.447e-26 -25.271 -25.128 0.143 28.61 + H2O 5.551e+01 9.758e-01 1.744 -0.011 0.000 18.05 +Ca 4.746e-01 + Ca+2 4.746e-01 1.243e-01 -0.324 -0.906 -0.582 -16.40 + CaOH+ 2.306e-07 2.013e-07 -6.637 -6.696 -0.059 (0) +Cl 9.492e-01 + Cl- 9.492e-01 5.651e-01 -0.023 -0.248 -0.225 18.92 + HCl 4.975e-09 2.008e-08 -8.303 -7.697 0.606 (0) +H(0) 1.073e-25 + H2 5.365e-26 7.447e-26 -25.270 -25.128 0.142 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.929 -43.786 0.143 29.98 + O2 0.000e+00 0.000e+00 -43.929 -43.786 0.142 29.98 ------------------------------Saturation indices------------------------------- @@ -2079,29 +2319,36 @@ O(0) 0.000e+00 Initial solution 10. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 5.6700e-01 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 5.725e-01 5.725e-01 - Cl 1.145e+00 1.145e+00 Charge balance + Ca 5.751e-01 5.751e-01 + Cl 1.150e+00 1.150e+00 Charge balance ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 78753 - Density (g/cm³) = 1.04857 (Iterated) - Volume (L) = 1.01428 - Viscosity (mPa s) = 1.18727 + Specific Conductance (µS/cm, 20°C) = 79042 + Density (g/cm³) = 1.04879 (Iterated) + Volume (L) = 1.01434 + Viscosity (mPa s) = 1.18811 Activity of water = 0.971 - Ionic strength (mol/kgw) = 1.718e+00 + Ionic strength (mol/kgw) = 1.725e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.515e-07 + Total alkalinity (eq/kg) = 2.526e-07 Temperature (°C) = 20.00 - Electrical balance (eq) = -3.059e-13 + Electrical balance (eq) = -3.088e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 (390 overall) + Iterations = 9 (328 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2110,19 +2357,19 @@ Initial solution 10. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.368e-07 1.000e-07 -6.864 -7.000 -0.136 0.00 - OH- 1.223e-07 6.646e-08 -6.913 -7.177 -0.265 -1.31 - H2O 5.551e+01 9.708e-01 1.744 -0.013 0.000 18.05 -Ca 5.725e-01 - Ca+2 5.725e-01 1.580e-01 -0.242 -0.801 -0.559 -16.25 - CaOH+ 2.705e-07 2.546e-07 -6.568 -6.594 -0.026 (0) -Cl 1.145e+00 - Cl- 1.145e+00 6.745e-01 0.059 -0.171 -0.230 19.02 - HCl 4.453e-09 2.397e-08 -8.351 -7.620 0.731 (0) -H(0) 1.003e-25 - H2 5.015e-26 7.447e-26 -25.300 -25.128 0.172 28.61 + H+ 1.369e-07 1.000e-07 -6.864 -7.000 -0.136 0.00 + OH- 1.223e-07 6.645e-08 -6.912 -7.178 -0.265 -1.29 + H2O 5.551e+01 9.707e-01 1.744 -0.013 0.000 18.05 +Ca 5.751e-01 + Ca+2 5.751e-01 1.590e-01 -0.240 -0.799 -0.558 -16.25 + CaOH+ 2.716e-07 2.562e-07 -6.566 -6.591 -0.025 (0) +Cl 1.150e+00 + Cl- 1.150e+00 6.775e-01 0.061 -0.169 -0.230 19.02 + HCl 4.438e-09 2.407e-08 -8.353 -7.618 0.734 (0) +H(0) 1.001e-25 + H2 5.006e-26 7.447e-26 -25.301 -25.128 0.173 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.963 -43.791 0.172 29.98 + O2 0.000e+00 0.000e+00 -43.964 -43.791 0.173 29.98 ------------------------------Saturation indices------------------------------- @@ -2137,29 +2384,36 @@ O(0) 0.000e+00 Initial solution 11. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 6.6700e-01 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 6.706e-01 6.706e-01 - Cl 1.341e+00 1.341e+00 Charge balance + Ca 6.782e-01 6.782e-01 + Cl 1.356e+00 1.356e+00 Charge balance ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 89238 - Density (g/cm³) = 1.05686 (Iterated) - Volume (L) = 1.01662 - Viscosity (mPa s) = 1.21892 - Activity of water = 0.966 - Ionic strength (mol/kgw) = 2.012e+00 + Specific Conductance (µS/cm, 20°C) = 90028 + Density (g/cm³) = 1.05750 (Iterated) + Volume (L) = 1.01681 + Viscosity (mPa s) = 1.22141 + Activity of water = 0.965 + Ionic strength (mol/kgw) = 2.035e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.926e-07 + Total alkalinity (eq/kg) = 2.958e-07 Temperature (°C) = 20.00 - Electrical balance (eq) = -1.053e-14 + Electrical balance (eq) = -1.066e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 (453 overall) + Iterations = 9 (382 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2168,19 +2422,19 @@ Initial solution 11. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.375e-07 1.000e-07 -6.862 -7.000 -0.138 0.00 - OH- 1.240e-07 6.611e-08 -6.907 -7.180 -0.273 -0.89 - H2O 5.551e+01 9.658e-01 1.744 -0.015 0.000 18.05 -Ca 6.706e-01 - Ca+2 6.706e-01 1.973e-01 -0.174 -0.705 -0.531 -16.12 - CaOH+ 3.100e-07 3.163e-07 -6.509 -6.500 0.009 (0) -Cl 1.341e+00 - Cl- 1.341e+00 7.847e-01 0.127 -0.105 -0.233 19.11 - HCl 3.883e-09 2.789e-08 -8.411 -7.555 0.856 (0) -H(0) 9.372e-26 - H2 4.686e-26 7.447e-26 -25.329 -25.128 0.201 28.61 + H+ 1.376e-07 1.000e-07 -6.861 -7.000 -0.139 0.00 + OH- 1.241e-07 6.609e-08 -6.906 -7.180 -0.274 -0.86 + H2O 5.551e+01 9.654e-01 1.744 -0.015 0.000 18.05 +Ca 6.782e-01 + Ca+2 6.782e-01 2.006e-01 -0.169 -0.698 -0.529 -16.11 + CaOH+ 3.131e-07 3.214e-07 -6.504 -6.493 0.011 (0) +Cl 1.356e+00 + Cl- 1.356e+00 7.934e-01 0.132 -0.101 -0.233 19.12 + HCl 3.839e-09 2.819e-08 -8.416 -7.550 0.866 (0) +H(0) 9.323e-26 + H2 4.662e-26 7.447e-26 -25.331 -25.128 0.203 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.997 -43.795 0.201 29.98 + O2 0.000e+00 0.000e+00 -43.999 -43.796 0.203 29.98 ------------------------------Saturation indices------------------------------- @@ -2195,29 +2449,37 @@ O(0) 0.000e+00 Initial solution 12. +CaCl2, AARD: 1.87 % +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 8.2000e-01 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 8.192e-01 8.192e-01 - Cl 1.638e+00 1.638e+00 Charge balance + Ca 8.370e-01 8.370e-01 + Cl 1.674e+00 1.674e+00 Charge balance ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 103950 - Density (g/cm³) = 1.06925 (Iterated) - Volume (L) = 1.02027 - Viscosity (mPa s) = 1.26810 - Activity of water = 0.958 - Ionic strength (mol/kgw) = 2.458e+00 + Specific Conductance (µS/cm, 20°C) = 105615 + Density (g/cm³) = 1.07072 (Iterated) + Volume (L) = 1.02071 + Viscosity (mPa s) = 1.27409 + Activity of water = 0.957 + Ionic strength (mol/kgw) = 2.511e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.540e-07 + Total alkalinity (eq/kg) = 3.613e-07 Temperature (°C) = 20.00 - Electrical balance (eq) = -1.474e-08 + Electrical balance (eq) = -1.512e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 8 (509 overall) + Iterations = 8 (430 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2227,18 +2489,18 @@ Initial solution 12. Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.384e-07 1.000e-07 -6.859 -7.000 -0.141 0.00 - OH- 1.260e-07 6.560e-08 -6.900 -7.183 -0.283 -0.27 - H2O 5.551e+01 9.582e-01 1.744 -0.019 0.000 18.05 -Ca 8.192e-01 - Ca+2 8.192e-01 2.693e-01 -0.087 -0.570 -0.483 -15.93 - CaOH+ 3.695e-07 4.282e-07 -6.432 -6.368 0.064 (0) -Cl 1.638e+00 - Cl- 1.638e+00 9.538e-01 0.214 -0.021 -0.235 19.24 - HCl 3.049e-09 3.389e-08 -8.516 -7.470 1.046 (0) -H(0) 8.458e-26 - H2 4.229e-26 7.447e-26 -25.374 -25.128 0.246 28.61 + OH- 1.262e-07 6.553e-08 -6.899 -7.184 -0.284 -0.19 + H2O 5.551e+01 9.573e-01 1.744 -0.019 0.000 18.05 +Ca 8.370e-01 + Ca+2 8.370e-01 2.790e-01 -0.077 -0.554 -0.477 -15.91 + CaOH+ 3.765e-07 4.433e-07 -6.424 -6.353 0.071 (0) +Cl 1.674e+00 + Cl- 1.674e+00 9.742e-01 0.224 -0.011 -0.235 19.25 + HCl 2.955e-09 3.462e-08 -8.529 -7.461 1.069 (0) +H(0) 8.355e-26 + H2 4.177e-26 7.447e-26 -25.379 -25.128 0.251 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -44.048 -43.802 0.246 29.98 + O2 0.000e+00 0.000e+00 -44.054 -43.803 0.251 29.98 ------------------------------Saturation indices------------------------------- @@ -2292,27 +2554,34 @@ Beginning of initial solution calculations. Initial solution 1. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 1.077e-01 1.077e-01 Charge balance - Mg 5.384e-02 5.384e-02 + Cl 1.043e-01 1.043e-01 Charge balance + Mg 5.214e-02 5.214e-02 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 9343 - Density (g/cm³) = 1.00248 (Iterated) - Volume (L) = 1.00264 - Viscosity (mPa s) = 1.02998 + Specific Conductance (µS/cm, 20°C) = 9075 + Density (g/cm³) = 1.00234 (Iterated) + Volume (L) = 1.00261 + Viscosity (mPa s) = 1.02917 Activity of water = 0.997 - Ionic strength (mol/kgw) = 1.615e-01 + Ionic strength (mol/kgw) = 1.564e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.443e-07 + Total alkalinity (eq/kg) = 5.291e-07 Temperature (°C) = 20.00 - Electrical balance (eq) = -1.580e-13 + Electrical balance (eq) = -1.377e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 5 (20 overall) Total H = 1.110124e+02 @@ -2323,19 +2592,19 @@ Initial solution 1. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.239e-07 1.000e-07 -6.907 -7.000 -0.093 0.00 - OH- 9.405e-08 6.827e-08 -7.027 -7.166 -0.139 -3.82 + H+ 1.237e-07 1.000e-07 -6.908 -7.000 -0.092 0.00 + OH- 9.373e-08 6.827e-08 -7.028 -7.166 -0.138 -3.83 H2O 5.551e+01 9.973e-01 1.744 -0.001 0.000 18.05 -Cl 1.077e-01 - Cl- 1.077e-01 7.896e-02 -0.968 -1.103 -0.135 18.24 - HCl 2.395e-09 2.806e-09 -8.621 -8.552 0.069 (0) -H(0) 1.435e-25 - H2 7.175e-26 7.447e-26 -25.144 -25.128 0.016 28.61 -Mg 5.384e-02 - Mg+2 5.384e-02 1.958e-02 -1.269 -1.708 -0.439 -20.84 - MgOH+ 5.765e-07 4.480e-07 -6.239 -6.349 -0.110 (0) +Cl 1.043e-01 + Cl- 1.043e-01 7.670e-02 -0.982 -1.115 -0.133 18.23 + HCl 2.338e-09 2.726e-09 -8.631 -8.565 0.067 (0) +H(0) 1.437e-25 + H2 7.184e-26 7.447e-26 -25.144 -25.128 0.016 28.61 +Mg 5.214e-02 + Mg+2 5.214e-02 1.911e-02 -1.283 -1.719 -0.436 -20.85 + MgOH+ 5.614e-07 4.372e-07 -6.251 -6.359 -0.109 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.784 -43.768 0.016 29.98 + O2 0.000e+00 0.000e+00 -43.783 -43.767 0.016 29.98 ------------------------------Saturation indices------------------------------- @@ -2350,27 +2619,34 @@ O(0) 0.000e+00 Initial solution 2. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 2.188e-01 2.188e-01 Charge balance - Mg 1.094e-01 1.094e-01 + Cl 2.127e-01 2.127e-01 Charge balance + Mg 1.064e-01 1.064e-01 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 17608 - Density (g/cm³) = 1.00682 (Iterated) - Volume (L) = 1.00357 - Viscosity (mPa s) = 1.05600 - Activity of water = 0.994 - Ionic strength (mol/kgw) = 3.282e-01 + Specific Conductance (µS/cm, 20°C) = 17174 + Density (g/cm³) = 1.00659 (Iterated) + Volume (L) = 1.00352 + Viscosity (mPa s) = 1.05460 + Activity of water = 0.995 + Ionic strength (mol/kgw) = 3.191e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.025e-06 + Total alkalinity (eq/kg) = 9.984e-07 Temperature (°C) = 20.00 - Electrical balance (eq) = -1.656e-10 + Electrical balance (eq) = -1.749e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 5 (40 overall) Total H = 1.110124e+02 @@ -2381,19 +2657,19 @@ Initial solution 2. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.282e-07 1.000e-07 -6.892 -7.000 -0.108 0.00 - OH- 1.018e-07 6.807e-08 -6.992 -7.167 -0.175 -3.48 - H2O 5.551e+01 9.944e-01 1.744 -0.002 0.000 18.05 -Cl 2.188e-01 - Cl- 2.188e-01 1.491e-01 -0.660 -0.827 -0.167 18.39 - HCl 3.840e-09 5.297e-09 -8.416 -8.276 0.140 (0) -H(0) 1.381e-25 - H2 6.905e-26 7.447e-26 -25.161 -25.128 0.033 28.61 -Mg 1.094e-01 - Mg+2 1.094e-01 3.424e-02 -0.961 -1.466 -0.505 -20.60 - MgOH+ 1.055e-06 7.810e-07 -5.977 -6.107 -0.131 (0) + H+ 1.280e-07 1.000e-07 -6.893 -7.000 -0.107 0.00 + OH- 1.015e-07 6.808e-08 -6.994 -7.167 -0.173 -3.50 + H2O 5.551e+01 9.946e-01 1.744 -0.002 0.000 18.05 +Cl 2.127e-01 + Cl- 2.127e-01 1.453e-01 -0.672 -0.838 -0.165 18.38 + HCl 3.778e-09 5.165e-09 -8.423 -8.287 0.136 (0) +H(0) 1.384e-25 + H2 6.920e-26 7.447e-26 -25.160 -25.128 0.032 28.61 +Mg 1.064e-01 + Mg+2 1.064e-01 3.345e-02 -0.973 -1.476 -0.502 -20.61 + MgOH+ 1.029e-06 7.631e-07 -5.988 -6.117 -0.130 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.803 -43.770 0.033 29.98 + O2 0.000e+00 0.000e+00 -43.802 -43.770 0.032 29.98 ------------------------------Saturation indices------------------------------- @@ -2408,29 +2684,36 @@ O(0) 0.000e+00 Initial solution 3. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 4.371e-01 4.371e-01 Charge balance - Mg 2.186e-01 2.186e-01 + Cl 4.283e-01 4.283e-01 Charge balance + Mg 2.142e-01 2.142e-01 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 32133 - Density (g/cm³) = 1.01523 (Iterated) - Volume (L) = 1.00549 - Viscosity (mPa s) = 1.10586 + Specific Conductance (µS/cm, 20°C) = 31580 + Density (g/cm³) = 1.01490 (Iterated) + Volume (L) = 1.00541 + Viscosity (mPa s) = 1.10387 Activity of water = 0.989 - Ionic strength (mol/kgw) = 6.556e-01 + Ionic strength (mol/kgw) = 6.425e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.018e-06 + Total alkalinity (eq/kg) = 1.975e-06 Temperature (°C) = 20.00 - Electrical balance (eq) = -2.702e-15 + Electrical balance (eq) = -3.211e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 (75 overall) + Iterations = 7 (68 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2439,19 +2722,19 @@ Initial solution 3. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.321e-07 1.000e-07 -6.879 -7.000 -0.121 0.00 - OH- 1.104e-07 6.769e-08 -6.957 -7.169 -0.212 -2.91 - H2O 5.551e+01 9.889e-01 1.744 -0.005 0.000 18.05 -Cl 4.371e-01 - Cl- 4.371e-01 2.774e-01 -0.359 -0.557 -0.197 18.59 - HCl 5.185e-09 9.858e-09 -8.285 -8.006 0.279 (0) -H(0) 1.281e-25 - H2 6.404e-26 7.447e-26 -25.194 -25.128 0.066 28.61 -Mg 2.186e-01 - Mg+2 2.185e-01 6.377e-02 -0.660 -1.195 -0.535 -20.29 - MgOH+ 2.045e-06 1.447e-06 -5.689 -5.840 -0.150 (0) + H+ 1.320e-07 1.000e-07 -6.879 -7.000 -0.121 0.00 + OH- 1.101e-07 6.771e-08 -6.958 -7.169 -0.211 -2.94 + H2O 5.551e+01 9.891e-01 1.744 -0.005 0.000 18.05 +Cl 4.283e-01 + Cl- 4.283e-01 2.724e-01 -0.368 -0.565 -0.197 18.59 + HCl 5.157e-09 9.678e-09 -8.288 -8.014 0.273 (0) +H(0) 1.285e-25 + H2 6.423e-26 7.447e-26 -25.192 -25.128 0.064 28.61 +Mg 2.142e-01 + Mg+2 2.142e-01 6.250e-02 -0.669 -1.204 -0.535 -20.30 + MgOH+ 2.002e-06 1.418e-06 -5.699 -5.848 -0.150 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.840 -43.775 0.066 29.98 + O2 0.000e+00 0.000e+00 -43.839 -43.775 0.064 29.98 ------------------------------Saturation indices------------------------------- @@ -2466,29 +2749,36 @@ O(0) 0.000e+00 Initial solution 4. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 6.569e-01 6.569e-01 Charge balance - Mg 3.285e-01 3.285e-01 + Cl 6.488e-01 6.488e-01 Charge balance + Mg 3.244e-01 3.244e-01 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 45232 - Density (g/cm³) = 1.02357 (Iterated) - Volume (L) = 1.00753 - Viscosity (mPa s) = 1.15559 + Specific Conductance (µS/cm, 20°C) = 44769 + Density (g/cm³) = 1.02326 (Iterated) + Volume (L) = 1.00745 + Viscosity (mPa s) = 1.15375 Activity of water = 0.983 - Ionic strength (mol/kgw) = 9.854e-01 + Ionic strength (mol/kgw) = 9.732e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.197e-06 + Total alkalinity (eq/kg) = 3.149e-06 Temperature (°C) = 20.00 - Electrical balance (eq) = -4.197e-14 + Electrical balance (eq) = -4.550e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 8 (123 overall) + Iterations = 8 (108 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2498,18 +2788,18 @@ Initial solution 4. Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.342e-07 1.000e-07 -6.872 -7.000 -0.128 0.00 - OH- 1.156e-07 6.731e-08 -6.937 -7.172 -0.235 -2.39 - H2O 5.551e+01 9.832e-01 1.744 -0.007 0.000 18.05 -Cl 6.569e-01 - Cl- 6.569e-01 4.019e-01 -0.182 -0.396 -0.213 18.75 - HCl 5.437e-09 1.428e-08 -8.265 -7.845 0.419 (0) -H(0) 1.187e-25 - H2 5.935e-26 7.447e-26 -25.227 -25.128 0.099 28.61 -Mg 3.285e-01 - Mg+2 3.285e-01 9.853e-02 -0.484 -1.006 -0.523 -20.06 - MgOH+ 3.221e-06 2.222e-06 -5.492 -5.653 -0.161 (0) + OH- 1.154e-07 6.732e-08 -6.938 -7.172 -0.234 -2.41 + H2O 5.551e+01 9.835e-01 1.744 -0.007 0.000 18.05 +Cl 6.488e-01 + Cl- 6.488e-01 3.973e-01 -0.188 -0.401 -0.213 18.75 + HCl 5.439e-09 1.412e-08 -8.264 -7.850 0.414 (0) +H(0) 1.190e-25 + H2 5.952e-26 7.447e-26 -25.225 -25.128 0.097 28.61 +Mg 3.244e-01 + Mg+2 3.244e-01 9.712e-02 -0.489 -1.013 -0.524 -20.07 + MgOH+ 3.173e-06 2.191e-06 -5.498 -5.659 -0.161 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.878 -43.780 0.099 29.98 + O2 0.000e+00 0.000e+00 -43.877 -43.780 0.097 29.98 ------------------------------Saturation indices------------------------------- @@ -2524,29 +2814,36 @@ O(0) 0.000e+00 Initial solution 5. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 8.764e-01 8.764e-01 Charge balance - Mg 4.382e-01 4.382e-01 + Cl 8.723e-01 8.723e-01 Charge balance + Mg 4.361e-01 4.361e-01 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 57131 - Density (g/cm³) = 1.03177 (Iterated) - Volume (L) = 1.00964 - Viscosity (mPa s) = 1.20531 + Specific Conductance (µS/cm, 20°C) = 56917 + Density (g/cm³) = 1.03162 (Iterated) + Volume (L) = 1.00960 + Viscosity (mPa s) = 1.20437 Activity of water = 0.978 - Ionic strength (mol/kgw) = 1.315e+00 + Ionic strength (mol/kgw) = 1.308e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.628e-06 + Total alkalinity (eq/kg) = 4.598e-06 Temperature (°C) = 20.00 - Electrical balance (eq) = -1.738e-13 + Electrical balance (eq) = -1.802e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 (177 overall) + Iterations = 9 (153 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2556,16 +2853,16 @@ Initial solution 5. Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.356e-07 1.000e-07 -6.868 -7.000 -0.132 0.00 - OH- 1.191e-07 6.693e-08 -6.924 -7.174 -0.250 -1.89 - H2O 5.551e+01 9.777e-01 1.744 -0.010 0.000 18.05 -Cl 8.764e-01 - Cl- 8.764e-01 5.245e-01 -0.057 -0.280 -0.223 18.88 - HCl 5.139e-09 1.864e-08 -8.289 -7.730 0.560 (0) -H(0) 1.100e-25 - H2 5.502e-26 7.447e-26 -25.259 -25.128 0.131 28.61 -Mg 4.382e-01 - Mg+2 4.382e-01 1.407e-01 -0.358 -0.852 -0.493 -19.87 - MgOH+ 4.650e-06 3.155e-06 -5.333 -5.501 -0.168 (0) + OH- 1.191e-07 6.693e-08 -6.924 -7.174 -0.250 -1.90 + H2O 5.551e+01 9.778e-01 1.744 -0.010 0.000 18.05 +Cl 8.723e-01 + Cl- 8.723e-01 5.222e-01 -0.059 -0.282 -0.223 18.88 + HCl 5.148e-09 1.856e-08 -8.288 -7.732 0.557 (0) +H(0) 1.102e-25 + H2 5.510e-26 7.447e-26 -25.259 -25.128 0.131 28.61 +Mg 4.361e-01 + Mg+2 4.361e-01 1.398e-01 -0.360 -0.855 -0.494 -19.87 + MgOH+ 4.620e-06 3.135e-06 -5.335 -5.504 -0.168 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -43.916 -43.785 0.131 29.98 @@ -2582,29 +2879,36 @@ O(0) 0.000e+00 Initial solution 6. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 1.102e+00 1.102e+00 Charge balance - Mg 5.508e-01 5.508e-01 + Cl 1.105e+00 1.105e+00 Charge balance + Mg 5.525e-01 5.525e-01 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 68297 - Density (g/cm³) = 1.04007 (Iterated) - Volume (L) = 1.01189 - Viscosity (mPa s) = 1.25678 + Specific Conductance (µS/cm, 20°C) = 68463 + Density (g/cm³) = 1.04020 (Iterated) + Volume (L) = 1.01193 + Viscosity (mPa s) = 1.25759 Activity of water = 0.972 - Ionic strength (mol/kgw) = 1.652e+00 + Ionic strength (mol/kgw) = 1.658e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 6.430e-06 + Total alkalinity (eq/kg) = 6.461e-06 Temperature (°C) = 20.00 - Electrical balance (eq) = -6.260e-13 + Electrical balance (eq) = -6.302e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 (231 overall) + Iterations = 9 (198 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2614,18 +2918,18 @@ Initial solution 6. Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.367e-07 1.000e-07 -6.864 -7.000 -0.136 0.00 - OH- 1.218e-07 6.653e-08 -6.914 -7.177 -0.263 -1.40 - H2O 5.551e+01 9.719e-01 1.744 -0.012 0.000 18.05 -Cl 1.102e+00 - Cl- 1.102e+00 6.502e-01 0.042 -0.187 -0.229 19.00 - HCl 4.576e-09 2.310e-08 -8.340 -7.636 0.703 (0) -H(0) 1.018e-25 - H2 5.091e-26 7.447e-26 -25.293 -25.128 0.165 28.61 -Mg 5.508e-01 - Mg+2 5.508e-01 1.938e-01 -0.259 -0.713 -0.454 -19.68 - MgOH+ 6.449e-06 4.321e-06 -5.190 -5.364 -0.174 (0) + OH- 1.219e-07 6.653e-08 -6.914 -7.177 -0.263 -1.39 + H2O 5.551e+01 9.718e-01 1.744 -0.012 0.000 18.05 +Cl 1.105e+00 + Cl- 1.105e+00 6.521e-01 0.043 -0.186 -0.229 19.00 + HCl 4.566e-09 2.317e-08 -8.340 -7.635 0.705 (0) +H(0) 1.017e-25 + H2 5.084e-26 7.447e-26 -25.294 -25.128 0.166 28.61 +Mg 5.525e-01 + Mg+2 5.525e-01 1.947e-01 -0.258 -0.711 -0.453 -19.68 + MgOH+ 6.480e-06 4.341e-06 -5.188 -5.362 -0.174 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.955 -43.790 0.165 29.98 + O2 0.000e+00 0.000e+00 -43.956 -43.790 0.166 29.98 ------------------------------Saturation indices------------------------------- @@ -2640,29 +2944,36 @@ O(0) 0.000e+00 Initial solution 7. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 1.324e+00 1.324e+00 Charge balance - Mg 6.622e-01 6.622e-01 + Cl 1.339e+00 1.339e+00 Charge balance + Mg 6.695e-01 6.695e-01 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 78432 - Density (g/cm³) = 1.04818 (Iterated) - Volume (L) = 1.01419 - Viscosity (mPa s) = 1.30857 + Specific Conductance (µS/cm, 20°C) = 79063 + Density (g/cm³) = 1.04871 (Iterated) + Volume (L) = 1.01434 + Viscosity (mPa s) = 1.31199 Activity of water = 0.966 - Ionic strength (mol/kgw) = 1.987e+00 + Ionic strength (mol/kgw) = 2.008e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 8.625e-06 + Total alkalinity (eq/kg) = 8.785e-06 Temperature (°C) = 20.00 - Electrical balance (eq) = -1.355e-14 + Electrical balance (eq) = -1.369e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 (294 overall) + Iterations = 9 (243 overall) Total H = 1.110124e+02 Total O = 5.550623e+01 @@ -2672,55 +2983,62 @@ Initial solution 7. Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.375e-07 1.000e-07 -6.862 -7.000 -0.138 0.00 - OH- 1.239e-07 6.614e-08 -6.907 -7.180 -0.272 -0.92 - H2O 5.551e+01 9.662e-01 1.744 -0.015 0.000 18.05 -Cl 1.324e+00 - Cl- 1.324e+00 7.753e-01 0.122 -0.111 -0.233 19.11 - HCl 3.932e-09 2.755e-08 -8.405 -7.560 0.845 (0) -H(0) 9.427e-26 - H2 4.713e-26 7.447e-26 -25.327 -25.128 0.199 28.61 -Mg 6.622e-01 - Mg+2 6.622e-01 2.588e-01 -0.179 -0.587 -0.408 -19.51 - MgOH+ 8.643e-06 5.735e-06 -5.063 -5.241 -0.178 (0) + OH- 1.240e-07 6.612e-08 -6.907 -7.180 -0.273 -0.89 + H2O 5.551e+01 9.659e-01 1.744 -0.015 0.000 18.05 +Cl 1.339e+00 + Cl- 1.339e+00 7.835e-01 0.127 -0.106 -0.233 19.11 + HCl 3.890e-09 2.784e-08 -8.410 -7.555 0.855 (0) +H(0) 9.380e-26 + H2 4.690e-26 7.447e-26 -25.329 -25.128 0.201 28.61 +Mg 6.695e-01 + Mg+2 6.695e-01 2.635e-01 -0.174 -0.579 -0.405 -19.50 + MgOH+ 8.802e-06 5.838e-06 -5.055 -5.234 -0.178 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.994 -43.795 0.199 29.98 + O2 0.000e+00 0.000e+00 -43.996 -43.795 0.201 29.98 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(293 K, 1 atm) H2(g) -22.04 -25.13 -3.09 H2 - H2O(g) -1.65 -0.01 1.63 H2O - O2(g) -40.94 -43.79 -2.85 O2 + H2O(g) -1.65 -0.02 1.63 H2O + O2(g) -40.94 -43.80 -2.85 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Initial solution 8. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 1.551e+00 1.551e+00 Charge balance - Mg 7.755e-01 7.755e-01 + Cl 1.580e+00 1.580e+00 Charge balance + Mg 7.901e-01 7.901e-01 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 87876 - Density (g/cm³) = 1.05632 (Iterated) - Volume (L) = 1.01659 - Viscosity (mPa s) = 1.36244 + Specific Conductance (µS/cm, 20°C) = 89039 + Density (g/cm³) = 1.05736 (Iterated) + Volume (L) = 1.01690 + Viscosity (mPa s) = 1.36952 Activity of water = 0.960 - Ionic strength (mol/kgw) = 2.326e+00 + Ionic strength (mol/kgw) = 2.370e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.137e-05 + Total alkalinity (eq/kg) = 1.177e-05 Temperature (°C) = 20.00 - Electrical balance (eq) = -2.069e-16 + Electrical balance (eq) = -3.991e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 (357 overall) + Iterations = 9 (297 overall) Total H = 1.110124e+02 Total O = 5.550623e+01 @@ -2729,19 +3047,19 @@ Initial solution 8. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.381e-07 1.000e-07 -6.860 -7.000 -0.140 0.00 - OH- 1.254e-07 6.575e-08 -6.902 -7.182 -0.281 -0.45 - H2O 5.551e+01 9.605e-01 1.744 -0.018 0.000 18.05 -Cl 1.551e+00 - Cl- 1.551e+00 9.037e-01 0.191 -0.044 -0.235 19.20 - HCl 3.285e-09 3.211e-08 -8.483 -7.493 0.990 (0) -H(0) 8.717e-26 - H2 4.359e-26 7.447e-26 -25.361 -25.128 0.233 28.61 -Mg 7.755e-01 - Mg+2 7.755e-01 3.402e-01 -0.110 -0.468 -0.358 -19.34 - MgOH+ 1.139e-05 7.496e-06 -4.944 -5.125 -0.182 (0) + H+ 1.382e-07 1.000e-07 -6.859 -7.000 -0.141 0.00 + OH- 1.256e-07 6.570e-08 -6.901 -7.182 -0.282 -0.39 + H2O 5.551e+01 9.597e-01 1.744 -0.018 0.000 18.05 +Cl 1.580e+00 + Cl- 1.580e+00 9.205e-01 0.199 -0.036 -0.235 19.21 + HCl 3.205e-09 3.271e-08 -8.494 -7.485 1.009 (0) +H(0) 8.629e-26 + H2 4.315e-26 7.447e-26 -25.365 -25.128 0.237 28.61 +Mg 7.901e-01 + Mg+2 7.901e-01 3.521e-01 -0.102 -0.453 -0.351 -19.32 + MgOH+ 1.179e-05 7.751e-06 -4.929 -5.111 -0.182 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -44.033 -43.800 0.233 29.98 + O2 0.000e+00 0.000e+00 -44.038 -43.801 0.237 29.98 ------------------------------Saturation indices------------------------------- @@ -2756,29 +3074,36 @@ O(0) 0.000e+00 Initial solution 9. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 1.775e+00 1.775e+00 Charge balance - Mg 8.877e-01 8.877e-01 + Cl 1.823e+00 1.823e+00 Charge balance + Mg 9.115e-01 9.115e-01 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 96438 - Density (g/cm³) = 1.06428 (Iterated) - Volume (L) = 1.01903 - Viscosity (mPa s) = 1.41740 - Activity of water = 0.955 - Ionic strength (mol/kgw) = 2.663e+00 + Specific Conductance (µS/cm, 20°C) = 98153 + Density (g/cm³) = 1.06595 (Iterated) + Volume (L) = 1.01955 + Viscosity (mPa s) = 1.42928 + Activity of water = 0.954 + Ionic strength (mol/kgw) = 2.734e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.471e-05 + Total alkalinity (eq/kg) = 1.551e-05 Temperature (°C) = 20.00 - Electrical balance (eq) = -4.567e-09 + Electrical balance (eq) = -4.693e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 8 (413 overall) + Iterations = 8 (345 overall) Total H = 1.110124e+02 Total O = 5.550623e+01 @@ -2787,19 +3112,19 @@ Initial solution 9. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.387e-07 1.000e-07 -6.858 -7.000 -0.142 0.00 - OH- 1.267e-07 6.536e-08 -6.897 -7.185 -0.287 0.01 - H2O 5.551e+01 9.547e-01 1.744 -0.020 0.000 18.05 -Cl 1.775e+00 - Cl- 1.775e+00 1.033e+00 0.249 0.014 -0.235 19.29 - HCl 2.699e-09 3.669e-08 -8.569 -7.435 1.133 (0) -H(0) 8.067e-26 - H2 4.033e-26 7.447e-26 -25.394 -25.128 0.266 28.61 -Mg 8.877e-01 - Mg+2 8.877e-01 4.398e-01 -0.052 -0.357 -0.305 -19.18 - MgOH+ 1.473e-05 9.631e-06 -4.832 -5.016 -0.184 (0) + H+ 1.388e-07 1.000e-07 -6.858 -7.000 -0.142 0.00 + OH- 1.269e-07 6.527e-08 -6.897 -7.185 -0.289 0.11 + H2O 5.551e+01 9.535e-01 1.744 -0.021 0.000 18.05 +Cl 1.823e+00 + Cl- 1.823e+00 1.060e+00 0.261 0.025 -0.235 19.31 + HCl 2.584e-09 3.767e-08 -8.588 -7.424 1.164 (0) +H(0) 7.936e-26 + H2 3.968e-26 7.447e-26 -25.401 -25.128 0.273 28.61 +Mg 9.115e-01 + Mg+2 9.115e-01 4.636e-01 -0.040 -0.334 -0.294 -19.14 + MgOH+ 1.552e-05 1.014e-05 -4.809 -4.994 -0.185 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -44.072 -43.805 0.266 29.98 + O2 0.000e+00 0.000e+00 -44.080 -43.806 0.273 29.98 ------------------------------Saturation indices------------------------------- @@ -2814,29 +3139,37 @@ O(0) 0.000e+00 Initial solution 10. +MgCl2, AARD: 2.80 % +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles - Cl 2.004e+00 2.004e+00 Charge balance - Mg 1.002e+00 1.002e+00 + Cl 2.073e+00 2.073e+00 Charge balance + Mg 1.037e+00 1.037e+00 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 104371 - Density (g/cm³) = 1.07226 (Iterated) - Volume (L) = 1.02157 - Viscosity (mPa s) = 1.47529 - Activity of water = 0.949 - Ionic strength (mol/kgw) = 3.005e+00 + Specific Conductance (µS/cm, 20°C) = 106644 + Density (g/cm³) = 1.07468 (Iterated) + Volume (L) = 1.02236 + Viscosity (mPa s) = 1.49345 + Activity of water = 0.947 + Ionic strength (mol/kgw) = 3.110e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.887e-05 + Total alkalinity (eq/kg) = 2.032e-05 Temperature (°C) = 20.00 - Electrical balance (eq) = -6.871e-10 + Electrical balance (eq) = -7.046e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 8 (469 overall) + Iterations = 8 (393 overall) Total H = 1.110125e+02 Total O = 5.550624e+01 @@ -2845,19 +3178,19 @@ Initial solution 10. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.391e-07 1.000e-07 -6.857 -7.000 -0.143 0.00 - OH- 1.277e-07 6.496e-08 -6.894 -7.187 -0.293 0.48 - H2O 5.551e+01 9.489e-01 1.744 -0.023 0.000 18.05 -Cl 2.004e+00 - Cl- 2.004e+00 1.166e+00 0.302 0.067 -0.235 19.38 - HCl 2.178e-09 4.142e-08 -8.662 -7.383 1.279 (0) -H(0) 7.456e-26 - H2 3.728e-26 7.447e-26 -25.429 -25.128 0.301 28.61 -Mg 1.002e+00 - Mg+2 1.002e+00 5.644e-01 0.001 -0.248 -0.249 -19.02 - MgOH+ 1.889e-05 1.228e-05 -4.724 -4.911 -0.187 (0) + H+ 1.393e-07 1.000e-07 -6.856 -7.000 -0.144 0.00 + OH- 1.279e-07 6.484e-08 -6.893 -7.188 -0.295 0.62 + H2O 5.551e+01 9.471e-01 1.744 -0.024 0.000 18.05 +Cl 2.073e+00 + Cl- 2.073e+00 1.207e+00 0.317 0.082 -0.235 19.40 + HCl 2.035e-09 4.288e-08 -8.691 -7.368 1.324 (0) +H(0) 7.278e-26 + H2 3.639e-26 7.447e-26 -25.439 -25.128 0.311 28.61 +Mg 1.037e+00 + Mg+2 1.037e+00 6.079e-01 0.016 -0.216 -0.232 -18.97 + MgOH+ 2.034e-05 1.321e-05 -4.692 -4.879 -0.188 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -44.111 -43.811 0.301 29.98 + O2 0.000e+00 0.000e+00 -44.123 -43.812 0.311 29.98 ------------------------------Saturation indices------------------------------- @@ -2908,7 +3241,7 @@ Reading input data for simulation 5. -headings MgSO4 10 DATA 4100, 7600, 13300, 18400, 23100, 27400, 31100, 34400, 37300, 40000, 42700, 48400, 53300, 55200, 53700, 51100, 48800, 45900, 42300 20 restore 10 : dim EC_meas(50) : for i = 1 to cell_no : READ EC_meas(i) : next i - 30 data 1.0, 1.025, 1.052, 1.110, 1.175, 1.247, 1.325, 1.408, 1.495, 1.590, 1.699, 1.825, 2.100, 2.407, 2.803, 3.353, 4.139, 5.189, 6.485, 8.050 # viscosities + 30 data 1.0, 1.025, 1.052, 1.110, 1.175, 1.247, 1.325, 1.408, 1.495, 1.590, 1.699, 1.825, 2.100, 2.407, 2.803, 3.353, 4.139, 5.189, 6.485, 8.050 40 restore 30 : dim vc(50) : for i = 1 to cell_no : READ vc(i) : next i 42 lim = 2.7 50 if vc(cell_no) < lim then scc = SC else scc = SC * lim / vc(cell_no) @@ -2923,6 +3256,13 @@ Beginning of initial solution calculations. Initial solution 1. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 4.2000e-02 + -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -2941,11 +3281,11 @@ Initial solution 1. Activity of water = 0.999 Ionic strength (mol/kgw) = 9.199e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.190e-17 + Total alkalinity (eq/kg) = 1.904e-17 Temperature (°C) = 20.00 Electrical balance (eq) = -2.954e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 10 (40 overall) + Iterations = 10 (30 overall) Total H = 1.110124e+02 Total O = 5.567450e+01 @@ -2988,6 +3328,13 @@ S(6) 4.207e-02 Initial solution 2. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 8.4000e-02 + -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -3006,11 +3353,11 @@ Initial solution 2. Activity of water = 0.998 Ionic strength (mol/kgw) = 1.674e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.568e-15 + Total alkalinity (eq/kg) = 1.556e-15 Temperature (°C) = 20.00 Electrical balance (eq) = 5.957e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 12 (88 overall) + Iterations = 12 (66 overall) Total H = 1.110124e+02 Total O = 5.584277e+01 @@ -3053,6 +3400,13 @@ S(6) 8.414e-02 Initial solution 3. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 1.6900e-01 + -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -3071,11 +3425,11 @@ Initial solution 3. Activity of water = 0.996 Ionic strength (mol/kgw) = 3.105e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -7.104e-16 + Total alkalinity (eq/kg) = -7.771e-16 Temperature (°C) = 20.00 Electrical balance (eq) = 1.508e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 10 (138 overall) + Iterations = 10 (106 overall) Total H = 1.110124e+02 Total O = 5.618341e+01 @@ -3118,6 +3472,13 @@ S(6) 1.693e-01 Initial solution 4. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 2.5600e-01 + -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -3136,11 +3497,11 @@ Initial solution 4. Activity of water = 0.994 Ionic strength (mol/kgw) = 4.523e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.917e-16 + Total alkalinity (eq/kg) = 3.020e-16 Temperature (°C) = 20.00 Electrical balance (eq) = -1.910e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 8 (186 overall) + Iterations = 8 (138 overall) Total H = 1.110124e+02 Total O = 5.653231e+01 @@ -3183,6 +3544,13 @@ S(6) 2.565e-01 Initial solution 5. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 3.4500e-01 + -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -3201,11 +3569,11 @@ Initial solution 5. Activity of water = 0.992 Ionic strength (mol/kgw) = 5.957e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 8.232e-17 + Total alkalinity (eq/kg) = -4.549e-17 Temperature (°C) = 20.00 - Electrical balance (eq) = -3.336e-13 + Electrical balance (eq) = -3.337e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 (228 overall) + Iterations = 7 (166 overall) Total H = 1.110124e+02 Total O = 5.688963e+01 @@ -3248,6 +3616,13 @@ S(6) 3.459e-01 Initial solution 6. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 4.3600e-01 + -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -3266,11 +3641,11 @@ Initial solution 6. Activity of water = 0.991 Ionic strength (mol/kgw) = 7.419e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.458e-15 + Total alkalinity (eq/kg) = 1.594e-15 Temperature (°C) = 20.00 Electrical balance (eq) = -3.648e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 10 (305 overall) + Iterations = 10 (223 overall) Total H = 1.110124e+02 Total O = 5.725548e+01 @@ -3313,6 +3688,13 @@ S(6) 4.373e-01 Initial solution 7. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 5.2800e-01 + -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -3331,11 +3713,11 @@ Initial solution 7. Activity of water = 0.989 Ionic strength (mol/kgw) = 8.901e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.567e-15 + Total alkalinity (eq/kg) = 1.676e-15 Temperature (°C) = 20.00 Electrical balance (eq) = -9.525e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 14 (403 overall) + Iterations = 14 (293 overall) Total H = 1.110124e+02 Total O = 5.762599e+01 @@ -3378,6 +3760,13 @@ S(6) 5.299e-01 Initial solution 8. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 6.2300e-01 + -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -3396,11 +3785,11 @@ Initial solution 8. Activity of water = 0.987 Ionic strength (mol/kgw) = 1.044e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -2.649e-16 + Total alkalinity (eq/kg) = -9.108e-17 Temperature (°C) = 20.00 Electrical balance (eq) = 2.209e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 12 (502 overall) + Iterations = 12 (368 overall) Total H = 1.110124e+02 Total O = 5.800933e+01 @@ -3443,6 +3832,13 @@ S(6) 6.258e-01 Initial solution 9. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 7.1900e-01 + -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -3461,11 +3857,11 @@ Initial solution 9. Activity of water = 0.985 Ionic strength (mol/kgw) = 1.201e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -1.709e-14 + Total alkalinity (eq/kg) = -1.689e-14 Temperature (°C) = 20.00 Electrical balance (eq) = -2.765e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 10 (582 overall) + Iterations = 10 (418 overall) Total H = 1.110124e+02 Total O = 5.839757e+01 @@ -3508,6 +3904,13 @@ S(6) 7.228e-01 Initial solution 10. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 8.1700e-01 + -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -3526,11 +3929,11 @@ Initial solution 10. Activity of water = 0.983 Ionic strength (mol/kgw) = 1.363e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -2.016e-13 + Total alkalinity (eq/kg) = -2.015e-13 Temperature (°C) = 20.00 Electrical balance (eq) = 5.428e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 10 (666 overall) + Iterations = 10 (472 overall) Total H = 1.110124e+02 Total O = 5.879489e+01 @@ -3573,6 +3976,13 @@ S(6) 8.222e-01 Initial solution 11. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 9.1700e-01 + -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -3591,11 +4001,11 @@ Initial solution 11. Activity of water = 0.981 Ionic strength (mol/kgw) = 1.530e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -8.322e-16 + Total alkalinity (eq/kg) = -1.151e-15 Temperature (°C) = 20.00 - Electrical balance (eq) = 4.613e-13 + Electrical balance (eq) = 4.605e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 15 (823 overall) + Iterations = 15 (583 overall) Total H = 1.110124e+02 Total O = 5.920144e+01 @@ -3638,6 +4048,13 @@ S(6) 9.238e-01 Initial solution 12. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 1.1220e+00 + -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -3656,11 +4073,11 @@ Initial solution 12. Activity of water = 0.978 Ionic strength (mol/kgw) = 1.879e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 9.609e-15 + Total alkalinity (eq/kg) = 9.890e-15 Temperature (°C) = 20.00 Electrical balance (eq) = 1.569e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 11 (928 overall) + Iterations = 11 (655 overall) Total H = 1.110124e+02 Total O = 6.003880e+01 @@ -3703,6 +4120,13 @@ S(6) 1.133e+00 Initial solution 13. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 1.3350e+00 + -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -3721,11 +4145,11 @@ Initial solution 13. Activity of water = 0.974 Ionic strength (mol/kgw) = 2.253e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -1.604e-16 + Total alkalinity (eq/kg) = -3.698e-16 Temperature (°C) = 20.00 - Electrical balance (eq) = 3.705e-13 + Electrical balance (eq) = 3.716e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (1060 overall) + Iterations = 13 (735 overall) Total H = 1.110124e+02 Total O = 6.091513e+01 @@ -3768,6 +4192,13 @@ S(6) 1.352e+00 Initial solution 14. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 1.5570e+00 + -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -3790,7 +4221,7 @@ Initial solution 14. Temperature (°C) = 20.00 Electrical balance (eq) = 7.249e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 15 (1242 overall) + Iterations = 15 (856 overall) Total H = 1.110124e+02 Total O = 6.183622e+01 @@ -3833,6 +4264,13 @@ S(6) 1.583e+00 Initial solution 15. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 1.7870e+00 + -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -3851,11 +4289,11 @@ Initial solution 15. Activity of water = 0.965 Ionic strength (mol/kgw) = 3.085e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -4.764e-15 + Total alkalinity (eq/kg) = -3.957e-15 Temperature (°C) = 20.00 Electrical balance (eq) = -5.002e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 (1500 overall) + Iterations = 20 (1007 overall) Total H = 1.110124e+02 Total O = 6.279986e+01 @@ -3898,6 +4336,13 @@ S(6) 1.823e+00 Initial solution 16. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 2.0260e+00 + -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -3916,11 +4361,11 @@ Initial solution 16. Activity of water = 0.961 Ionic strength (mol/kgw) = 3.549e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -1.120e-14 + Total alkalinity (eq/kg) = -1.133e-14 Temperature (°C) = 20.00 Electrical balance (eq) = 1.128e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 15 (1716 overall) + Iterations = 15 (1130 overall) Total H = 1.110124e+02 Total O = 6.381244e+01 @@ -3963,6 +4408,13 @@ S(6) 2.077e+00 Initial solution 17. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 2.2750e+00 + -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -3985,7 +4437,7 @@ Initial solution 17. Temperature (°C) = 20.00 Electrical balance (eq) = 1.387e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 20 (1967 overall) + Iterations = 20 (1276 overall) Total H = 1.110124e+02 Total O = 6.488088e+01 @@ -4028,6 +4480,13 @@ S(6) 2.344e+00 Initial solution 18. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 2.5320e+00 + -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -4046,11 +4505,11 @@ Initial solution 18. Activity of water = 0.951 Ionic strength (mol/kgw) = 4.586e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -6.334e-14 + Total alkalinity (eq/kg) = -8.526e-16 Temperature (°C) = 20.00 - Electrical balance (eq) = 2.614e-09 + Electrical balance (eq) = 1.575e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 36 (2386 overall) + Iterations = 45 (1526 overall) Total H = 1.110124e+02 Total O = 6.599954e+01 @@ -4093,6 +4552,14 @@ S(6) 2.623e+00 Initial solution 19. +MgSO4, AARD: 2.80 % +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 2.7990e+00 + -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -4111,11 +4578,11 @@ Initial solution 19. Activity of water = 0.946 Ionic strength (mol/kgw) = 5.164e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.717e-15 + Total alkalinity (eq/kg) = 1.221e-15 Temperature (°C) = 20.00 - Electrical balance (eq) = -5.485e-11 + Electrical balance (eq) = -5.502e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 (2614 overall) + Iterations = 15 (1650 overall) Total H = 1.110124e+02 Total O = 6.718049e+01 @@ -4196,6 +4663,13 @@ Beginning of initial solution calculations. Initial solution 1. +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -4269,6 +4743,13 @@ Reaction 1. N 3.00000 O 9.00000 +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -4352,6 +4833,13 @@ Reaction 1. N 3.00000 O 9.00000 +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -4435,6 +4923,13 @@ Reaction 1. N 3.00000 O 9.00000 +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -4518,6 +5013,13 @@ Reaction 1. N 3.00000 O 9.00000 +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -4601,6 +5103,13 @@ Reaction 1. N 3.00000 O 9.00000 +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -4684,6 +5193,13 @@ Reaction 1. N 3.00000 O 9.00000 +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -4767,6 +5283,13 @@ Reaction 1. N 3.00000 O 9.00000 +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -4850,6 +5373,13 @@ Reaction 1. N 3.00000 O 9.00000 +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -4915,6 +5445,7 @@ O(0) 3.287e-07 Reaction step 9. +La(NO3)3, AARD: 0.21 % Using solution 1. Using reaction 1. @@ -4933,6 +5464,13 @@ Reaction 1. N 3.00000 O 9.00000 +----------------------------------User print----------------------------------- + +Na, mol/L: 0 +K, mol/L: 0 +Ca, mol/L: 0 +SO4, mol/L: 0 + -----------------------------Solution composition------------------------------ Elements Molality Moles diff --git a/mytest/salt_sc_101.sel b/mytest/salt_sc_101.sel index ab688b28f..b0403609e 100644 --- a/mytest/salt_sc_101.sel +++ b/mytest/salt_sc_101.sel @@ -1,72 +1,72 @@ Mu SC - 0.069544110224 8262.9686057707 - 0.138997605220 15935.1540434456 - 0.209402636448 23436.0479774499 - 0.279728501958 30737.1215839123 - 0.352046463401 38089.5731327862 - 0.423261540862 45201.2494780940 - 0.494413041027 52195.2858306217 - 0.567566246573 59281.6886732306 - 0.712681997838 73057.1889071160 - 0.860701661309 86757.7134934078 - 1.009604376188 100210.9131739528 - 1.084527183972 106861.2719091215 - 0.088132284917 8488.4327481735 - 0.178028315743 16340.2555507847 - 0.266599219564 23681.8170165387 - 0.355918522650 30796.4422716819 - 0.447011050466 37806.7502829607 - 0.537832377574 44580.5353963260 - 0.628393822947 51140.5223273827 - 0.701474140112 56302.1783884606 - 0.885513008528 68813.6291999144 - 1.052561062157 79603.2364004078 - 1.389538383965 99842.1239153905 - 1.695284027360 116544.5957179797 - 0.139863781042 8730.6628023567 - 0.282118739533 16501.2222035317 - 0.423679534612 23749.1199946067 - 0.564572237286 30624.3301804144 - 0.707862397295 37336.5267341745 - 0.850503207022 43776.0179198619 - 0.992516634608 49971.6960853000 - 1.136925629077 56069.2172131295 - 1.426905515899 67747.3905906789 - 1.717500618817 78753.2650745725 - 2.011722734577 89238.4547819574 - 2.457710052145 103950.6923492589 - 0.161529640701 9343.7508282868 - 0.328241471487 17608.1546679221 - 0.655648314441 32133.2766432539 - 0.985417575286 45232.9883717049 - 1.314633924624 57131.7450612310 - 1.652283744959 68297.6655162223 - 1.986569395778 78432.4134449394 - 2.326382098183 87876.7927487846 - 2.663095184065 96438.1534308169 - 3.005428194244 104371.3320637503 - 0.091989163884 4432.0156061791 - 0.167393718790 7753.2658400400 - 0.310529659173 13556.4643901922 - 0.452306291957 18740.1696316700 - 0.595659641237 23459.7276638890 - 0.741870736651 27769.7859110085 - 0.890085750651 31655.1360638245 - 1.044062222526 35213.1341490779 - 1.200978486205 38376.5936925961 - 1.362807040795 41190.8108632153 - 1.529870599569 43660.5043076964 - 1.879168425147 47569.2773890907 - 2.252776921722 50173.3769626852 - 2.654712002316 51532.8412516995 - 3.085399520666 51721.0445461799 - 3.548935099716 50861.1764615991 - 4.049662270666 49105.2363999276 - 4.585808332511 46664.1584124441 - 5.163712669073 43731.1988831523 + 0.067242968112 8002.2059164487 + 0.134734412116 15473.2984179505 + 0.203492115993 22814.5009874628 + 0.272514771146 29995.6037479204 + 0.343848314494 37263.0774946076 + 0.414445499838 44327.1746776239 + 0.485327132942 51307.9370341107 + 0.558564160396 58415.0518777000 + 0.704927166334 72329.9518898466 + 0.855695327572 86299.7859625605 + 1.008862623604 100144.6817642484 + 1.086498876136 107035.2352761270 + 0.085274504564 8229.7729051142 + 0.172815447083 15897.5167932669 + 0.259617486259 23114.3584107995 + 0.347706178216 30152.8370125334 + 0.438114846865 37132.0586461581 + 0.528827733737 43917.9240724484 + 0.619850432623 50529.5538010826 + 0.693717131404 55759.7014871690 + 0.881373572703 68539.5757260983 + 1.053733017675 79677.1069012517 + 1.407296446004 100854.4197336047 + 1.734892997813 118597.7047456245 + 0.135358661530 8473.2193384220 + 0.273977170797 16071.7546469558 + 0.412862453920 23208.4300486621 + 0.552023473126 30023.7552443119 + 0.694502516214 36721.4843617458 + 0.837284871197 43188.7113164862 + 0.980377469911 49450.0328859588 + 1.126841655058 55649.7690819717 + 1.423857429815 67628.3586696706 + 1.725387989874 79042.7896338029 + 2.034632392984 90028.2703285414 + 2.510951207302 105615.6482421373 + 0.156406850076 9075.6433014236 + 0.319117051770 17174.8995982017 + 0.642455222370 31580.6881642981 + 0.973192294744 44769.8767475470 + 1.308437873585 56917.4587862682 + 1.657523155073 68463.3296013999 + 2.008371395579 79063.6182084974 + 2.370372762781 89039.3504007611 + 2.734407014424 98153.6528648724 + 3.109979325214 106644.2854124272 + 0.091989164211 4432.0156210163 + 0.167393720872 7753.2659289823 + 0.310529660532 13556.4644424995 + 0.452306296347 18740.1697840486 + 0.595659650021 23459.7279377631 + 0.741870745299 27769.7861515787 + 0.890085760629 31655.1363097811 + 1.044062229965 35213.1343098202 + 1.200978508659 38376.5941137213 + 1.362807072436 41190.8113715729 + 1.529870627745 43660.5046892093 + 1.879168455496 47569.2776621598 + 2.252776987933 50173.3772999289 + 2.654712070764 51532.8413760895 + 3.085399623882 51721.0444632670 + 3.548935252243 50861.1760383558 + 4.049662411167 49105.2358210414 + 4.585808558780 46664.1573182485 + 5.163712927069 43731.1975444447 0.000000084272 0.0448299058 0.186600076458 8581.0154471589 - 0.375000074468 15185.6212965678 + 0.375000074468 15185.6212965679 0.567000073352 21059.7300363079 0.760800072923 26444.3549319136 0.960000072859 31576.2031378424 From 728634fc40b3d12499c680416fdd03b8e2c0ceb9 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Mon, 27 May 2024 17:05:49 -0600 Subject: [PATCH 03/10] updated InternalCopy --- src/Phreeqc.cpp | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/src/Phreeqc.cpp b/src/Phreeqc.cpp index d89c6dec2..25d903afa 100644 --- a/src/Phreeqc.cpp +++ b/src/Phreeqc.cpp @@ -1722,7 +1722,10 @@ Phreeqc::InternalCopy(const Phreeqc* pSrc) viscos_0 = pSrc->viscos_0; viscos_0_25 = pSrc->viscos_0_25; // viscosity of the solution, of pure water, of pure water at 25 C density_x = pSrc->density_x; - cell_pore_volume = pSrc->cell_pore_volume;; + solution_volume_x = pSrc->solution_volume_x; + solution_mass_x = pSrc->solution_mass_x; + kgw_kgs = pSrc->kgw_kgs; + cell_pore_volume = pSrc->cell_pore_volume; cell_porosity = pSrc->cell_porosity; cell_volume = pSrc->cell_volume; cell_saturation = pSrc->cell_saturation; From d78ec446c883bb7cd4e5225f40017eb66e7664e3 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Mon, 27 May 2024 17:21:25 -0600 Subject: [PATCH 04/10] mistake in salt_sc --- mytest/salt_sc | 4 +- mytest/salt_sc.out | 154 ++++++++++++++++++++++++++++++++++++++++++++- 2 files changed, 154 insertions(+), 4 deletions(-) diff --git a/mytest/salt_sc b/mytest/salt_sc index c77dbd6b5..3b691355b 100644 --- a/mytest/salt_sc +++ b/mytest/salt_sc @@ -13,8 +13,8 @@ USER_PRINT 30 PRINT "Ca, mol/L: ", TOTMOL("Ca") / SOLN_VOL 40 PRINT "Mg, mol/L: ", TOTMOL("Mg") / SOLN_VOL 40 PRINT "La, mol/L: ", TOTMOL("La") / SOLN_VOL -40 PRINT "Cl, mol/L: ", TOTMOL("Cl") / SOLN_VOL -40 PRINT "SO4, mol/L: ", TOTMOL("S(6)") / SOLN_VOL +50 PRINT "Cl, mol/L: ", TOTMOL("Cl") / SOLN_VOL +60 PRINT "SO4, mol/L: ", TOTMOL("S(6)") / SOLN_VOL SOLUTION_SPREAD -temp 20 -units mol/L; -density 1 calculate diff --git a/mytest/salt_sc.out b/mytest/salt_sc.out index 95e1fade2..9bbbdac35 100644 --- a/mytest/salt_sc.out +++ b/mytest/salt_sc.out @@ -35,8 +35,8 @@ Reading input data for simulation 1. 30 PRINT "Ca, mol/L: ", TOTMOL("Ca") / SOLN_VOL 40 PRINT "Mg, mol/L: ", TOTMOL("Mg") / SOLN_VOL 40 PRINT "La, mol/L: ", TOTMOL("La") / SOLN_VOL - 40 PRINT "Cl, mol/L: ", TOTMOL("Cl") / SOLN_VOL - 40 PRINT "SO4, mol/L: ", TOTMOL("S(6)") / SOLN_VOL + 50 PRINT "Cl, mol/L: ", TOTMOL("Cl") / SOLN_VOL + 60 PRINT "SO4, mol/L: ", TOTMOL("S(6)") / SOLN_VOL SOLUTION_SPREAD temp 20 units mol/L @@ -83,6 +83,8 @@ Initial solution 1. Na, mol/L: 0 K, mol/L: 6.7000e-02 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 6.7000e-02 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -148,6 +150,8 @@ Initial solution 2. Na, mol/L: 0 K, mol/L: 1.3400e-01 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 1.3400e-01 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -213,6 +217,8 @@ Initial solution 3. Na, mol/L: 0 K, mol/L: 2.0200e-01 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 2.0200e-01 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -278,6 +284,8 @@ Initial solution 4. Na, mol/L: 0 K, mol/L: 2.7000e-01 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 2.7000e-01 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -343,6 +351,8 @@ Initial solution 5. Na, mol/L: 0 K, mol/L: 3.4000e-01 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 3.4000e-01 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -408,6 +418,8 @@ Initial solution 6. Na, mol/L: 0 K, mol/L: 4.0900e-01 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 4.0900e-01 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -473,6 +485,8 @@ Initial solution 7. Na, mol/L: 0 K, mol/L: 4.7800e-01 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 4.7800e-01 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -538,6 +552,8 @@ Initial solution 8. Na, mol/L: 0 K, mol/L: 5.4900e-01 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 5.4900e-01 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -603,6 +619,8 @@ Initial solution 9. Na, mol/L: 0 K, mol/L: 6.9000e-01 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 6.9000e-01 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -668,6 +686,8 @@ Initial solution 10. Na, mol/L: 0 K, mol/L: 8.3400e-01 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 8.3400e-01 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -733,6 +753,8 @@ Initial solution 11. Na, mol/L: 0 K, mol/L: 9.7900e-01 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 9.7900e-01 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -799,6 +821,8 @@ KCl, AARD: 1.20 % Na, mol/L: 0 K, mol/L: 1.0520e+00 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 1.0520e+00 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -905,6 +929,8 @@ Initial solution 1. Na, mol/L: 8.5000e-02 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 8.5000e-02 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -971,6 +997,8 @@ Initial solution 2. Na, mol/L: 1.7200e-01 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 1.7200e-01 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -1037,6 +1065,8 @@ Initial solution 3. Na, mol/L: 2.5800e-01 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 2.5800e-01 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -1103,6 +1133,8 @@ Initial solution 4. Na, mol/L: 3.4500e-01 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 3.4500e-01 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -1169,6 +1201,8 @@ Initial solution 5. Na, mol/L: 4.3400e-01 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 4.3400e-01 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -1235,6 +1269,8 @@ Initial solution 6. Na, mol/L: 5.2300e-01 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 5.2300e-01 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -1301,6 +1337,8 @@ Initial solution 7. Na, mol/L: 6.1200e-01 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 6.1200e-01 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -1367,6 +1405,8 @@ Initial solution 8. Na, mol/L: 6.8400e-01 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 6.8400e-01 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -1433,6 +1473,8 @@ Initial solution 9. Na, mol/L: 8.6600e-01 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 8.6600e-01 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -1499,6 +1541,8 @@ Initial solution 10. Na, mol/L: 1.0320e+00 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 1.0320e+00 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -1565,6 +1609,8 @@ Initial solution 11. Na, mol/L: 1.3690e+00 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 1.3690e+00 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -1632,6 +1678,8 @@ NaCl, AARD: 0.35 % Na, mol/L: 1.6770e+00 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 1.6770e+00 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -1739,6 +1787,8 @@ Initial solution 1. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 4.5000e-02 +La, mol/L: 0 +Cl, mol/L: 9.0000e-02 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -1804,6 +1854,8 @@ Initial solution 2. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 9.1000e-02 +La, mol/L: 0 +Cl, mol/L: 1.8200e-01 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -1869,6 +1921,8 @@ Initial solution 3. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 1.3700e-01 +La, mol/L: 0 +Cl, mol/L: 2.7400e-01 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -1934,6 +1988,8 @@ Initial solution 4. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 1.8300e-01 +La, mol/L: 0 +Cl, mol/L: 3.6600e-01 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -1999,6 +2055,8 @@ Initial solution 5. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 2.3000e-01 +La, mol/L: 0 +Cl, mol/L: 4.6000e-01 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -2064,6 +2122,8 @@ Initial solution 6. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 2.7700e-01 +La, mol/L: 0 +Cl, mol/L: 5.5400e-01 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -2129,6 +2189,8 @@ Initial solution 7. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 3.2400e-01 +La, mol/L: 0 +Cl, mol/L: 6.4800e-01 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -2194,6 +2256,8 @@ Initial solution 8. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 3.7200e-01 +La, mol/L: 0 +Cl, mol/L: 7.4400e-01 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -2259,6 +2323,8 @@ Initial solution 9. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 4.6900e-01 +La, mol/L: 0 +Cl, mol/L: 9.3800e-01 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -2324,6 +2390,8 @@ Initial solution 10. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 5.6700e-01 +La, mol/L: 0 +Cl, mol/L: 1.1340e+00 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -2389,6 +2457,8 @@ Initial solution 11. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 6.6700e-01 +La, mol/L: 0 +Cl, mol/L: 1.3340e+00 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -2455,6 +2525,8 @@ CaCl2, AARD: 1.87 % Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 8.2000e-01 +La, mol/L: 0 +Cl, mol/L: 1.6400e+00 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -2559,6 +2631,8 @@ Initial solution 1. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 1.0400e-01 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -2624,6 +2698,8 @@ Initial solution 2. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 2.1200e-01 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -2689,6 +2765,8 @@ Initial solution 3. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 4.2600e-01 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -2754,6 +2832,8 @@ Initial solution 4. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 6.4400e-01 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -2819,6 +2899,8 @@ Initial solution 5. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 8.6400e-01 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -2884,6 +2966,8 @@ Initial solution 6. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 1.0920e+00 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -2949,6 +3033,8 @@ Initial solution 7. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 1.3200e+00 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -3014,6 +3100,8 @@ Initial solution 8. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 1.5540e+00 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -3079,6 +3167,8 @@ Initial solution 9. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 1.7880e+00 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -3145,6 +3235,8 @@ MgCl2, AARD: 2.80 % Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 2.0280e+00 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -3261,6 +3353,8 @@ Initial solution 1. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 0 SO4, mol/L: 4.2000e-02 -----------------------------Solution composition------------------------------ @@ -3333,6 +3427,8 @@ Initial solution 2. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 0 SO4, mol/L: 8.4000e-02 -----------------------------Solution composition------------------------------ @@ -3405,6 +3501,8 @@ Initial solution 3. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 0 SO4, mol/L: 1.6900e-01 -----------------------------Solution composition------------------------------ @@ -3477,6 +3575,8 @@ Initial solution 4. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 0 SO4, mol/L: 2.5600e-01 -----------------------------Solution composition------------------------------ @@ -3549,6 +3649,8 @@ Initial solution 5. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 0 SO4, mol/L: 3.4500e-01 -----------------------------Solution composition------------------------------ @@ -3621,6 +3723,8 @@ Initial solution 6. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 0 SO4, mol/L: 4.3600e-01 -----------------------------Solution composition------------------------------ @@ -3693,6 +3797,8 @@ Initial solution 7. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 0 SO4, mol/L: 5.2800e-01 -----------------------------Solution composition------------------------------ @@ -3765,6 +3871,8 @@ Initial solution 8. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 0 SO4, mol/L: 6.2300e-01 -----------------------------Solution composition------------------------------ @@ -3837,6 +3945,8 @@ Initial solution 9. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 0 SO4, mol/L: 7.1900e-01 -----------------------------Solution composition------------------------------ @@ -3909,6 +4019,8 @@ Initial solution 10. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 0 SO4, mol/L: 8.1700e-01 -----------------------------Solution composition------------------------------ @@ -3981,6 +4093,8 @@ Initial solution 11. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 0 SO4, mol/L: 9.1700e-01 -----------------------------Solution composition------------------------------ @@ -4053,6 +4167,8 @@ Initial solution 12. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 0 SO4, mol/L: 1.1220e+00 -----------------------------Solution composition------------------------------ @@ -4125,6 +4241,8 @@ Initial solution 13. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 0 SO4, mol/L: 1.3350e+00 -----------------------------Solution composition------------------------------ @@ -4197,6 +4315,8 @@ Initial solution 14. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 0 SO4, mol/L: 1.5570e+00 -----------------------------Solution composition------------------------------ @@ -4269,6 +4389,8 @@ Initial solution 15. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 0 SO4, mol/L: 1.7870e+00 -----------------------------Solution composition------------------------------ @@ -4341,6 +4463,8 @@ Initial solution 16. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 0 SO4, mol/L: 2.0260e+00 -----------------------------Solution composition------------------------------ @@ -4413,6 +4537,8 @@ Initial solution 17. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 0 SO4, mol/L: 2.2750e+00 -----------------------------Solution composition------------------------------ @@ -4485,6 +4611,8 @@ Initial solution 18. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 0 SO4, mol/L: 2.5320e+00 -----------------------------Solution composition------------------------------ @@ -4558,6 +4686,8 @@ MgSO4, AARD: 2.80 % Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 0 SO4, mol/L: 2.7990e+00 -----------------------------Solution composition------------------------------ @@ -4668,6 +4798,8 @@ Initial solution 1. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 0 +Cl, mol/L: 0 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -4748,6 +4880,8 @@ Reaction 1. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 3.0959e-02 +Cl, mol/L: 0 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -4838,6 +4972,8 @@ Reaction 1. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 6.2044e-02 +Cl, mol/L: 0 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -4928,6 +5064,8 @@ Reaction 1. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 9.3544e-02 +Cl, mol/L: 0 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -5018,6 +5156,8 @@ Reaction 1. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 1.2515e-01 +Cl, mol/L: 0 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -5108,6 +5248,8 @@ Reaction 1. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 1.5745e-01 +Cl, mol/L: 0 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -5198,6 +5340,8 @@ Reaction 1. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 1.8994e-01 +Cl, mol/L: 0 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -5288,6 +5432,8 @@ Reaction 1. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 2.2270e-01 +Cl, mol/L: 0 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -5378,6 +5524,8 @@ Reaction 1. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 2.5593e-01 +Cl, mol/L: 0 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ @@ -5469,6 +5617,8 @@ Reaction 1. Na, mol/L: 0 K, mol/L: 0 Ca, mol/L: 0 +La, mol/L: 2.8951e-01 +Cl, mol/L: 0 SO4, mol/L: 0 -----------------------------Solution composition------------------------------ From bfd28a37c41c0d45bd2b4a1bef0192710160cdd8 Mon Sep 17 00:00:00 2001 From: "Charlton, Scott R." Date: Tue, 28 May 2024 13:20:41 -0600 Subject: [PATCH 05/10] [phreeqc3] Updated ctest/ctest.regression outputs --- ctest.regression.cmake | 28 + mytest/Apelbl_Na2CO3_101.sel | 20 +- mytest/Barite_NaCl_101.sel | 8 +- mytest/CMakeLists.txt | 2 +- mytest/CO2_4M_NaCl_101.sel | 24 +- mytest/CO2_Na2SO4_101.sel | 24 +- mytest/CaCl2_P_T_101.sel | 198 +- mytest/Ca_Na_K_Clmix_101.sel | 78 +- mytest/CalPortDiff_101.sel | 6 +- mytest/Carnallite_101.sel | 38 +- mytest/Cub.out | 2 +- mytest/DonnanBug_101.sel | 2 +- mytest/Equiv_Conduct_101.sel | 74 +- mytest/Fe+2.out | 1 + mytest/Goldsack.out | 31 +- mytest/H2S_NaCl_Na2SO4_101.sel | 42 +- mytest/H2S_pz_appt_101.sel | 2 +- mytest/HNaK_Cl_101.sel | 44 +- mytest/Halite_P_101.sel | 10 +- mytest/Hebach_101.sel | 2 +- mytest/K2SO4_101.sel | 12 +- mytest/KCl-SO4_101.sel | 42 +- mytest/KCl_101.sel | 8 +- mytest/M_M2Cl_SC_101.sel | 36 +- mytest/McBride_rho_101.sel | 2 +- mytest/McClesk_101.sel | 12 +- mytest/MgCl-SO4_101.sel | 26 +- mytest/MgCl2_101.sel | 8 +- mytest/MgSO4_101.sel | 8 +- mytest/NH4_2_SO4.out | 10 +- mytest/Na2SO4_101.sel | 18 +- mytest/Na2SO4_phr_101.sel | 6 +- mytest/NaCl-SO4_101.sel | 20 +- mytest/NaCl_101.sel | 24 +- mytest/NaCl_temp_101.sel | 8 +- mytest/NaKCl_101.sel | 172 +- mytest/NaKCl_Lang_101.sel | 48 +- mytest/NaKCl_visc_101.sel | 48 +- mytest/NaK_ClBr.out | 2 - mytest/NaK_ClSO4_101.sel | 12 +- mytest/NaK_Mg_ClSO4_101.sel | 146 +- mytest/NaMgCl_101.sel | 26 +- mytest/NaNH4K_ClBrSO4.out | 1 + mytest/NaOH_density.out | 1 + mytest/Na_MgCl.out | 4 +- mytest/PR_equil_101.sel | 2 +- mytest/PR_initial_gas_noredox_101.sel | 8 +- mytest/P_CO2_Na2SO4_101.sel | 26 +- mytest/Ruby_101.sel | 44 +- mytest/SC_Ohm1_101.sel | 16 +- mytest/SC_Ohm_101.sel | 4 +- mytest/Tn_M_M2Cl_101.sel | 22 +- mytest/TonyLitharge2a.out | 8578 ++++++++++++------------- mytest/TonyLitharge2a_101.sel | 136 +- mytest/Vm_BaCl2_sol_101.sel | 52 +- mytest/Vm_CaCl2_sol_101.sel | 80 +- mytest/Vm_HCl_sol_101.sel | 158 +- mytest/Vm_KCl_sol_101.sel | 136 +- mytest/Vm_KHCO3_sol_101.sel | 10 +- mytest/Vm_LiCl_sol_101.sel | 184 +- mytest/Vm_MgCl2_sol_101.sel | 84 +- mytest/Vm_NH4Cl_sol_101.sel | 190 +- mytest/Vm_Na2CO3_sol_101.sel | 24 +- mytest/Vm_Na2SO4_sol_101.sel | 68 +- mytest/Vm_NaCl_sol_101.sel | 162 +- mytest/Vm_NaHCO3_sol_101.sel | 38 +- mytest/Vm_NaNO3_sol_101.sel | 68 +- mytest/Vm_SrCl2_sol_101.sel | 12 +- mytest/Vm_salt_101.sel | 332 +- mytest/Vm_salt_65_101.sel | 66 +- mytest/Vm_salt_fig_101.sel | 246 +- mytest/Yang_mix_101.sel | 4 +- mytest/Zhang_mix_101.sel | 78 +- mytest/andra_kin_ss.out | 2 +- mytest/andsurfcomplex4_101.sel | 1258 ++-- mytest/anh_P_NaCl_101.sel | 122 +- mytest/anhy_K2SO4_101.sel | 70 +- mytest/anhy_Na2SO4_101.sel | 82 +- mytest/anhy_NaCl_101.sel | 72 +- mytest/aquia2_101.sel | 2 +- mytest/aquia_101.sel | 2 +- mytest/balonis.out | 62 +- mytest/balonis_101.sel | 30 +- mytest/basic_test_101.sel | 2 +- mytest/calc_density.out | 1 + mytest/cc_Ellis_101.sel | 20 +- mytest/cc_Malin_101.sel | 14 +- mytest/cc_P3_101.sel | 2 +- mytest/count_database_species.out | 1 + mytest/current2.out | 2 +- mytest/current2_101.sel | 10 +- mytest/current_analytical.out | 2 +- mytest/current_analytical_101.sel | 18 +- mytest/ddlsurf.out | 8 +- mytest/ddlsurf_101.sel | 4 +- mytest/deb1.out | 84 +- mytest/deb1_101.sel | 42 +- mytest/deb2.out | 60 +- mytest/deb2_101.sel | 30 +- mytest/debye1.out | 84 +- mytest/debye1_101.sel | 40 +- mytest/densities_101.sel | 2 +- mytest/dissolve_only_101.sel | 2 +- mytest/donly_101.sel | 14 +- mytest/dump_test_101.sel | 6 +- mytest/evap_101.sel | 2 +- mytest/evap_sea_101.sel | 12 +- mytest/ex10_pz_101.sel | 6 +- mytest/ex12_101.sel | 2 +- mytest/ex3_101.sel | 2 +- mytest/ex9_101.sel | 2 +- mytest/fiona_101.sel | 2 +- mytest/fix_V_101.sel | 2 +- mytest/fixed_volume_gas_101.sel | 2 +- mytest/fixed_volume_gas_pz_101.sel | 2 +- mytest/gyps_Na2SO4_101.sel | 170 +- mytest/gyps_NaCl_101.sel | 60 +- mytest/gypsum_P2_101.sel | 6 +- mytest/gypsum_P5_101.sel | 14 +- mytest/halite_101.sel | 8 +- mytest/hittorf1_101.sel | 758 +-- mytest/i4_101.sel | 12 +- mytest/initial_gas_101.sel | 2 +- mytest/jgb2col_101.sel | 4 +- mytest/jgbcol_101.sel | 4 +- mytest/joe_101.sel | 2 +- mytest/kin_time_101.sel | 4 +- mytest/kinetic_rates.inc | 58 +- mytest/kinetic_rates_101.sel | 10 +- mytest/kinetic_rates_plus_101.sel | 10 +- mytest/local_min_pz_102.sel | 2 +- mytest/membrane.out | 6 +- mytest/membrane_101.sel | 162 +- mytest/mgcl2mgso4_pz_101.sel | 22 +- mytest/millero_101.sel | 2 +- mytest/mmb2.out | 2 +- mytest/mmb2_101.sel | 8 +- mytest/mmb2_pitzer_101.sel | 8 +- mytest/mu_101.sel | 6 +- mytest/np.testmp_101.sel | 2 +- mytest/opa_col2_101.sel | 10 +- mytest/opa_col3.out | 296 +- mytest/opa_col3_101.sel | 254 +- mytest/osmotic_101.sel | 14 +- mytest/phreeqc.test_101.sel | 12 +- mytest/phrqpitz.tst_101.sel | 20 +- mytest/pitzalphas_101.sel | 2 +- mytest/pitzer_redef_101.sel | 2 +- mytest/ppdump_101.sel | 2 +- mytest/pr_h2o_101.sel | 2 +- mytest/rate_parameters_101.sel | 12 +- mytest/rate_xmpls_101.sel | 10 +- mytest/rho_H3PO4_101.sel | 24 +- mytest/rho_MgCaCl.out | 1032 +-- mytest/s1.out | 12 +- mytest/s1_101.sel | 10 +- mytest/salt_ec_101.sel | 8 +- mytest/salt_ec_chart_101.sel | 12 +- mytest/salt_sc.out | 9 +- mytest/salt_sc1_101.sel | 12 +- mytest/saver_101.sel | 8 +- mytest/seaw_0_200C_101.sel | 30 +- mytest/seaw_101.sel | 4 +- mytest/seaw_Fabuss_101.sel | 26 +- mytest/seaw_SC_101.sel | 10 +- mytest/seaw_anhyd_101.sel | 6 +- mytest/spec_cond_101.sel | 2 +- mytest/stuyfz_101.sel | 10 +- mytest/surf_related_101.sel | 6 +- mytest/surf_related_warnings_101.sel | 2 +- mytest/surf_total_101.sel | 6 +- mytest/sys_equi_fix_101.sel | 2 +- mytest/sys_ex_101.sel | 2 +- mytest/t2_101.sel | 2 +- mytest/transport.dl_101.sel | 8 +- mytest/transport_101.sel | 8 +- mytest/v_TP_K2SO4_101.sel | 10 +- mytest/v_TP_MgSO4_101.sel | 24 +- mytest/v_TP_Na2SO4_101.sel | 38 +- mytest/visc_MgSO4_101.sel | 12 +- mytest/visc_NaK2SO4_101.sel | 46 +- mytest/zeta_101.sel | 90 +- 182 files changed, 8632 insertions(+), 9165 deletions(-) create mode 100644 ctest.regression.cmake diff --git a/ctest.regression.cmake b/ctest.regression.cmake new file mode 100644 index 000000000..42046c9da --- /dev/null +++ b/ctest.regression.cmake @@ -0,0 +1,28 @@ +include(CTestConfig.cmake) + +site_name(CTEST_SITE) +set(CTEST_BUILD_NAME ${CMAKE_HOST_SYSTEM_NAME}) + +set(CTEST_SOURCE_DIRECTORY "${CTEST_SCRIPT_DIRECTORY}") +set(CTEST_BINARY_DIRECTORY "${CTEST_SCRIPT_DIRECTORY}/_ctest_regression") + +set(CTEST_CMAKE_GENERATOR Ninja) +set(CTEST_CONFIGURATION_TYPE Release) +set(CTEST_BUILD_CONFIGURATION Release) +set(CTEST_USE_LAUNCHERS 1) + +set(CTEST_UPDATE_TYPE git) +set(CTEST_UPDATE_COMMAND git) +set(CTEST_UPDATE_VERSION_ONLY TRUE) + +ctest_empty_binary_directory(${CTEST_BINARY_DIRECTORY}) +ctest_start("Continuous") +ctest_update() +ctest_configure(OPTIONS "-L;-DPHRQC_TESTING:BOOL=ON;-DPHRQC_ENABLE_REGRESSION_TESTING:BOOL=ON") +ctest_build() +if(${CMAKE_VERSION} VERSION_LESS "3.29") + ctest_test(PARALLEL_LEVEL 2) +else() + ctest_test(PARALLEL_LEVEL) +endif() +ctest_submit() diff --git a/mytest/Apelbl_Na2CO3_101.sel b/mytest/Apelbl_Na2CO3_101.sel index 7b7a1107e..54deeb9f7 100644 --- a/mytest/Apelbl_Na2CO3_101.sel +++ b/mytest/Apelbl_Na2CO3_101.sel @@ -17,7 +17,7 @@ 0.293028325421 23604.6556049529 0.292331853449 24989.9313690060 0.291574132434 26394.6461614979 - 0.290750784806 27816.6421372618 + 0.290750784806 27816.6421372619 0.289857277851 29253.7130065236 0.288888946296 30703.6185953790 0.287841020412 32164.1024288778 @@ -34,7 +34,7 @@ 1.487265581930 68297.9196619616 1.485808640573 72976.5196985747 1.484197145615 77772.2089693323 - 1.482417073400 82679.1373338115 + 1.482417073400 82679.1373338116 1.480453527266 87691.0465860404 1.478290741573 92801.2540960221 1.475912094976 98002.6423111429 @@ -43,11 +43,11 @@ 1.467302506123 114076.1124448936 1.463878146318 119562.2673447514 2.993339027734 48453.1398835601 - 2.992559886562 53609.2542917095 + 2.992559886562 53609.2542917096 2.991687529024 59035.7984547208 - 2.990711603363 64728.0561789606 - 2.989620779146 70682.0819718209 - 2.988402689135 76894.3007297367 + 2.990711603363 64728.0561789607 + 2.989620779146 70682.0819718210 + 2.988402689135 76894.3007297368 2.987043874259 83361.2228418772 2.985529729263 90079.2327757674 2.983844453863 97043.6424100383 @@ -56,9 +56,9 @@ 2.977584957445 119375.9473687742 2.975031714224 127280.8807421621 2.972208955161 135405.4196082466 - 2.969092923149 143741.9290931642 + 2.969092923149 143741.9290931643 2.965658469592 152281.9370640457 - 2.961879060733 161016.0880609812 - 2.957726795738 169934.0996395293 - 2.953172438483 179024.7207651728 + 2.961879060733 161016.0880609813 + 2.957726795738 169934.0996395294 + 2.953172438483 179024.7207651729 2.948185464229 188275.6927265270 diff --git a/mytest/Barite_NaCl_101.sel b/mytest/Barite_NaCl_101.sel index 5eefcfdbd..d17d90b78 100644 --- a/mytest/Barite_NaCl_101.sel +++ b/mytest/Barite_NaCl_101.sel @@ -7,11 +7,11 @@ 0.400364693698 57222.9247020042 0.500406770410 69718.0744922145 1.000567610166 126136.9690020272 - 1.500679814665 174310.4942820993 + 1.500679814665 174310.4942820992 2.000764692930 215513.6140177896 - 2.500833912608 250554.2603474330 - 3.000895566310 280095.1117759011 + 2.500833912608 250554.2603474331 + 3.000895566310 280095.1117759012 3.500955892585 304730.5414132080 4.001020109971 325007.9380604312 4.501092983658 341433.0067603534 - 5.001179297195 354470.5266408466 + 5.001179297195 354470.5266408467 diff --git a/mytest/CMakeLists.txt b/mytest/CMakeLists.txt index 35c39b909..4e9f882a3 100644 --- a/mytest/CMakeLists.txt +++ b/mytest/CMakeLists.txt @@ -848,7 +848,7 @@ if (NOT PHRQC_ENABLE_REGRESSION_TESTING) foreach(test ${all_tests}) get_test_property(${test} LABELS test_labels) if ("long_debug" IN_LIST test_labels OR "long_memcheck" IN_LIST test_labels) - # message(STATUS "disabling ${test}" ) + message(STATUS "disabling ${test}" ) set_tests_properties(${test} PROPERTIES DISABLED TRUE) endif() endforeach() diff --git a/mytest/CO2_4M_NaCl_101.sel b/mytest/CO2_4M_NaCl_101.sel index 96fccaea5..493652ebc 100644 --- a/mytest/CO2_4M_NaCl_101.sel +++ b/mytest/CO2_4M_NaCl_101.sel @@ -1,7 +1,7 @@ Mu SC 4.000000490916 455048.6811912977 - 4.001247967857 454091.5111450842 - 4.001380871828 453126.3792826433 + 4.001247967857 454091.5111450845 + 4.001380871828 453126.3792826435 4.001493781374 452216.1002093055 4.001597060715 451358.2598224802 4.001694833813 450550.2486033604 @@ -12,23 +12,23 @@ 4.004313948705 440325.4220754548 4.000001153692 620672.6363144728 4.004124259802 619651.7691235436 - 4.004359238051 618281.7646936887 - 4.004580074473 617041.6602998620 + 4.004359238051 618281.7646936890 + 4.004580074473 617041.6602998623 4.004795921470 615859.4137944980 - 4.005010390874 614732.1950253388 - 4.006109085946 609825.6829100745 - 4.007298685566 605911.1560109344 + 4.005010390874 614732.1950253389 + 4.006109085946 609825.6829100746 + 4.007298685566 605911.1560109346 4.008604911334 602734.5343740259 - 4.010037914393 600098.8825336950 + 4.010037914393 600098.8825336953 4.011601443280 597852.9879026789 4.000002154766 763602.8558908134 4.011528138170 762793.6533172551 4.011987389126 760806.0927390939 4.012439588203 759054.4521587262 4.012892778293 757372.1785013902 - 4.013350067035 755755.9559731657 + 4.013350067035 755755.9559731662 4.015737235890 748553.6984522080 - 4.018327982771 742555.5212173089 - 4.021136324470 737464.9048891113 - 4.024161061446 733048.6952923380 + 4.018327982771 742555.5212173091 + 4.021136324470 737464.9048891115 + 4.024161061446 733048.6952923383 4.027393640053 729123.4766801823 diff --git a/mytest/CO2_Na2SO4_101.sel b/mytest/CO2_Na2SO4_101.sel index df868129e..c8bdd3447 100644 --- a/mytest/CO2_Na2SO4_101.sel +++ b/mytest/CO2_Na2SO4_101.sel @@ -1,23 +1,23 @@ Mu SC 2.999999770292 93119.8087529638 - 2.998694532488 91663.2882093084 + 2.998694532488 91663.2882093085 2.997941316568 121524.2865715225 2.997359461127 152555.2572770461 - 2.997157826323 185463.1883129383 - 2.997283259039 221325.0282725163 - 2.997808748329 261788.3408887661 + 2.997157826323 185463.1883129384 + 2.997283259039 221325.0282725164 + 2.997808748329 261788.3408887659 2.998822573383 305918.7560206657 3.000484747824 358824.1017886086 3.002940069169 417088.7169675998 - 3.006379869496 477726.6242984262 + 3.006379869496 477726.6242984263 5.999999711766 121656.8213089554 - 5.998778885487 120469.0236055731 + 5.998778885487 120469.0236055732 5.997718411993 165080.1934396008 5.997042173468 213461.2086664752 - 5.997101623483 266265.6513538664 - 5.997796377158 324802.0127993476 - 5.999270237401 390888.9241315379 + 5.997101623483 266265.6513538666 + 5.997796377158 324802.0127993478 + 5.999270237401 390888.9241315381 6.001706282464 462936.0970784739 - 6.005402799600 545805.4686074231 - 6.010651281101 633932.9521130843 - 6.017823784994 722868.0389424087 + 6.005402799600 545805.4686074234 + 6.010651281101 633932.9521130845 + 6.017823784994 722868.0389424091 diff --git a/mytest/CaCl2_P_T_101.sel b/mytest/CaCl2_P_T_101.sel index c6c1a3008..03b1d2e07 100644 --- a/mytest/CaCl2_P_T_101.sel +++ b/mytest/CaCl2_P_T_101.sel @@ -5,7 +5,7 @@ 1.539000073059 44241.5339899925 2.0051805280 2.127000077892 58008.8638669409 2.0872437137 3.063000083521 77278.5784776640 2.2306816802 - 4.638000090105 102176.6699560634 2.5334757375 + 4.638000090105 102176.6699560635 2.5334757375 6.252000095429 117404.0881629061 2.9719948641 8.028000101328 122748.4939902197 3.6783570858 9.843000108583 118678.8230818334 4.7330526918 @@ -13,7 +13,7 @@ 12.870000126115 100966.1940092307 7.5190983793 13.449000130560 97028.8272361179 8.2326024353 14.406000138893 90525.0006275185 9.5602232553 - 15.756000153090 81651.9111417887 11.7765792282 + 15.756000153090 81651.9111417888 11.7765792282 16.425000161366 77471.0529160726 13.0372469518 17.349000174378 71983.7175167104 14.9700096271 0.012000114587 976.0437168895 0.8923541755 @@ -39,7 +39,7 @@ 0.585000186443 35015.7628063474 0.9515170965 0.597000187227 35644.4027742391 0.9526916231 0.615000188387 36583.3233195310 0.9544521356 - 0.762000197206 44079.9253152302 0.9687839705 + 0.762000197206 44079.9253152303 0.9687839705 0.789000198716 45425.5163201167 0.9714096257 0.879000203540 49845.2263856803 0.9801522482 1.047000211812 57841.1745296075 0.9964522112 @@ -47,12 +47,12 @@ 1.203000218794 64990.9099326992 1.0115935461 1.248000220701 67006.8405805164 1.0159662321 1.461000229179 76281.0846634890 1.0367180612 - 1.500000230642 77932.8761671529 1.0405303270 + 1.500000230642 77932.8761671530 1.0405303270 1.521000231420 78816.5331329136 1.0425850350 1.539000232081 79570.7633809113 1.0443473506 1.590000233926 81691.8930765358 1.0493465716 1.662000236464 84647.0322861424 1.0564205208 - 1.719000238422 86954.3138160393 1.0620353987 + 1.719000238422 86954.3138160394 1.0620353987 1.752000239535 88277.2741224990 1.0652924724 1.782000240534 89471.8754797329 1.0682576938 1.812000241523 90658.8270879732 1.0712271057 @@ -69,65 +69,65 @@ 3.000000273760 131954.4900776210 1.1937458323 3.063000275189 133852.0687357381 1.2005986003 3.081000275594 134389.0840960771 1.2025647192 - 3.273000279810 139975.9835709039 1.2237727269 - 3.474000284042 145551.1764025730 1.2464662112 + 3.273000279810 139975.9835709040 1.2237727269 + 3.474000284042 145551.1764025731 1.2464662112 3.483000284228 145794.3355686027 1.2474947726 3.567000285944 148037.2494746268 1.2571481458 - 3.969000293806 158114.3333727505 1.3047715186 - 4.320000300274 166040.6892732362 1.3484846648 + 3.969000293806 158114.3333727506 1.3047715186 + 4.320000300274 166040.6892732363 1.3484846648 4.425000302149 168256.6613655834 1.3619857306 - 4.569000304682 171180.9643885799 1.3808397321 + 4.569000304682 171180.9643885798 1.3808397321 4.623000305622 172243.5798071225 1.3880139435 4.638000305882 172535.4745504331 1.3900170551 4.686000306711 173459.9894821820 1.3964573747 5.049000312858 179984.9270321066 1.4467218787 5.130000314203 181329.6424524389 1.4583311499 - 5.268000316478 183528.4114551915 1.4784576680 + 5.268000316478 183528.4114551916 1.4784576680 5.274000316576 183621.3879631294 1.4793428687 5.346000317754 184720.1542480519 1.4900323621 - 5.637000322467 188845.2086283483 1.5345366036 + 5.637000322467 188845.2086283482 1.5345366036 5.709000323623 189788.6254247148 1.5458812856 5.823000325448 191220.5733876132 1.5641243846 - 5.937000327265 192577.4542335171 1.5827195182 + 5.937000327265 192577.4542335172 1.5827195182 6.000000328267 193295.3954773759 1.5931501352 - 6.252000332263 195943.1483102705 1.6360066017 + 6.252000332263 195943.1483102706 1.6360066017 6.279000332690 196205.8253561674 1.6407086550 6.318000333307 196578.1491258891 1.6475390485 - 6.342000333687 196803.1153363899 1.6517651483 - 6.351000333829 196886.6634557735 1.6533544329 + 6.342000333687 196803.1153363900 1.6517651483 + 6.351000333829 196886.6634557736 1.6533544329 6.636000338338 199305.4127197108 1.7049785616 6.678000339003 199625.1516432026 1.7128037573 7.233000347839 202997.3232369616 1.8217652586 7.521000352484 204147.7195647612 1.8826113030 7.767000356500 204823.8496024935 1.9370688271 - 7.914000358924 205098.2367828487 1.9707467680 + 7.914000358924 205098.2367828488 1.9707467680 8.028000360818 205246.2815943758 1.9974663513 - 8.061000361369 205278.7750384460 2.0053007105 + 8.061000361369 205278.7750384461 2.0053007105 8.361000366431 205366.9507300688 2.0786264512 - 8.517000369105 205270.1054463860 2.1182935745 + 8.517000369105 205270.1054463861 2.1182935745 8.727000372755 204992.7840214137 2.1734113282 8.874000375346 204702.1567575906 2.2131987854 - 9.000000377593 204392.1712252636 2.2481113056 + 9.000000377593 204392.1712252637 2.2481113056 9.432000385488 202927.1101081083 2.3736778204 9.681000390186 201819.2592751499 2.4503396772 9.849000393421 200971.4047798455 2.5039044382 9.843000393304 201003.0220636432 2.5019653927 10.332000403039 198122.6497706069 2.6665033785 - 10.782000412462 194982.1019419042 2.8300323555 - 10.872000414405 194304.2126959424 2.8641920459 - 11.463000427674 189497.2310672130 3.1011055969 - 11.463000427674 189497.2310672130 3.1011055969 + 10.782000412462 194982.1019419043 2.8300323555 + 10.872000414405 194304.2126959425 2.8641920459 + 11.463000427674 189497.2310672131 3.1011055969 + 11.463000427674 189497.2310672131 3.1011055969 11.577000430343 188506.5982663468 3.1493994189 11.616000431264 188163.5000369571 3.1661191545 11.718000433694 187256.4540020173 3.2103299063 - 11.727000433910 187175.7622387529 3.2142645380 + 11.727000433910 187175.7622387531 3.2142645380 11.871000437396 185870.7798624868 3.2779685394 - 11.898000438056 185623.2678970918 3.2900712311 + 11.898000438056 185623.2678970919 3.2900712311 12.000000440571 184680.5390433469 3.3362478628 - 12.642000457157 178504.6063732068 3.6438849826 + 12.642000457157 178504.6063732069 3.6438849826 12.870000463380 176228.7947364406 3.7604430405 13.449000480029 170313.0443846390 4.0745140797 - 13.677000486938 167944.3939662012 4.2055544810 + 13.677000486938 167944.3939662013 4.2055544810 14.289000506551 161526.7070044011 4.5788269856 14.406000510486 160294.8135139936 4.6538682562 14.517000514278 159125.7912774075 4.7261815226 @@ -145,18 +145,18 @@ 17.925000664061 124759.7688398105 7.5364255028 17.973000666727 124312.3401679900 7.5849849511 18.000000668235 124061.2246376753 7.6124191397 - 18.453000694429 119909.4702387203 8.0856992547 + 18.453000694429 119909.4702387204 8.0856992547 18.753000712747 117224.9766226593 8.4128831342 19.887000789729 107558.7830582535 9.7530708163 19.974000796185 106848.9505921599 9.8628810638 20.559000841838 102193.4263813128 10.6281754956 - 21.231000899484 97095.8101614171 11.5667960131 + 21.231000899484 97095.8101614172 11.5667960131 21.999000973005 91590.6484860899 12.7207613131 22.023000975445 91424.0110855018 12.7582611138 22.377001012510 89003.3953110262 13.3217408485 23.493001143718 81816.4976478468 15.2288512030 23.493001143718 81816.4976478468 15.2288512030 - 23.634001162001 80954.8745250240 15.4843627623 + 23.634001162001 80954.8745250241 15.4843627623 28.494002139348 56733.1888526852 26.5202373312 28.494002139348 56733.1888526852 26.5202373312 0.012000267961 1499.4688239531 0.5481247219 @@ -165,40 +165,40 @@ 1.521000571271 118195.2923663124 0.6511348411 1.539000573114 119307.4034845703 0.6523351673 2.127000627341 153211.0390161117 0.6918929525 - 2.961000690150 194077.8669807244 0.7499433862 + 2.961000690150 194077.8669807243 0.7499433862 3.063000697032 198548.8987182473 0.7572648603 - 3.081000698232 199326.5667597493 0.7585628256 + 3.081000698232 199326.5667597494 0.7585628256 4.638000789844 254572.8293770614 0.8794661971 - 4.686000792395 255920.0980224062 0.8835231031 + 4.686000792395 255920.0980224063 0.8835231031 6.252000871597 289359.2799966714 1.0306029708 6.342000876024 290695.4182442349 1.0400529688 8.028000959988 305389.8756845264 1.2423953165 8.061000961681 305497.5321894819 1.2468913560 9.849001059090 302886.8491448403 1.5276872201 9.843001058740 302920.0244551986 1.5266115234 - 11.463001160989 289484.9556521519 1.8549960950 - 11.583001169262 288189.7368597293 1.8825731422 + 11.463001160989 289484.9556521520 1.8549960950 + 11.583001169262 288189.7368597295 1.8825731422 11.616001171556 287827.6568361644 1.8902410278 11.718001178700 286692.9269680910 1.9141736004 12.870001265368 272496.0896276906 2.2099708353 - 13.449001313560 264633.2021791908 2.3775086307 - 13.677001333487 261444.3718260557 2.4471798734 - 14.406001401122 251002.6943216211 2.6846710400 + 13.449001313560 264633.2021791909 2.3775086307 + 13.677001333487 261444.3718260558 2.4471798734 + 14.406001401122 251002.6943216212 2.6846710400 14.553001415528 248864.3861155009 2.7353728793 15.756001544278 231208.3489531861 3.1880436958 15.873001557915 229490.9380587932 3.2358123244 16.425001625203 221425.8882428644 3.4706076414 - 17.349001749695 208158.7654386074 3.8999548414 + 17.349001749695 208158.7654386075 3.8999548414 17.706001802179 203141.2268685481 4.0786061007 17.925001835686 200098.6552881145 4.1918544773 17.973001843168 199435.5837016991 4.2170531401 - 18.021001850699 198773.9087722187 4.2423884271 + 18.021001850699 198773.9087722188 4.2423884271 19.176002048207 183306.2013369104 4.8944654278 19.887002187062 174254.4591519950 5.3382443623 - 20.391002294573 168069.0285779174 5.6734401048 + 20.391002294573 168069.0285779175 5.6734401048 21.237002494061 158128.0404915037 6.2762881472 22.116002730036 148389.4294928430 6.9585493469 - 23.493003170238 134322.8431019856 8.1491750773 + 23.493003170238 134322.8431019857 8.1491750773 26.538004568710 108002.3316814437 11.3653135400 0.300000139864 17636.6996335238 1.0346606751 0.300000170592 19534.6249344967 0.9220413026 @@ -208,58 +208,58 @@ 0.300001352964 48991.9142876184 0.3021265882 0.300002142358 58234.8668877850 0.2367350563 0.300003025727 65729.5934974850 0.1957430490 - 0.300003942160 71667.0203057839 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0.000500103197 61.8694160475 0.8901788830 @@ -335,14 +335,14 @@ 0.350000138575 33622.9781295485 0.9179343300 0.400000139298 37919.6827664750 0.9218982226 0.450000139801 42137.9565691354 0.9259039666 - 0.500000140126 46282.9118135678 0.9299541633 + 0.500000140126 46282.9118135679 0.9299541633 1.050000137267 87817.7803283433 0.9778288037 1.600000129192 123077.4533103669 1.0323820045 2.150000119262 152882.0782334350 1.0940168304 2.700000108703 177765.6820425495 1.1629479561 - 3.250000098132 198212.4003790443 1.2393211751 - 3.800000087901 214695.9313074196 1.3232471574 + 3.250000098132 198212.4003790444 1.2393211751 + 3.800000087901 214695.9313074197 1.3232471574 4.350000078231 227678.9256921491 1.4148153723 - 4.900000068883 237603.9866092603 1.5141011083 + 4.900000068883 237603.9866092606 1.5141011083 5.450000060137 244885.0039209391 1.6211694916 6.000000052006 249901.1881294860 1.7360779977 diff --git a/mytest/CalPortDiff_101.sel b/mytest/CalPortDiff_101.sel index de7489cf9..1290a5741 100644 --- a/mytest/CalPortDiff_101.sel +++ b/mytest/CalPortDiff_101.sel @@ -10,14 +10,14 @@ 0.099623571166 12667.9445880548 0.318807491832 43356.0332839234 0.008568488297 574.5327305634 - 0.102554933257 13251.6595147531 + 0.102554933257 13251.6595147532 0.312443266289 42296.1467743747 0.008568488297 574.5327305634 0.102520204878 13305.9847028018 - 0.311802092994 42271.1322064997 + 0.311802092994 42271.1322064998 0.008568488297 574.5327305634 0.102345700371 13333.1660887512 0.311459267865 42296.8236483558 0.008568488297 574.5327305634 0.102183357120 13360.2852487059 - 0.311135406616 42321.8823894273 + 0.311135406616 42321.8823894274 diff --git a/mytest/Carnallite_101.sel b/mytest/Carnallite_101.sel index bdeb6b30d..4a574557c 100644 --- a/mytest/Carnallite_101.sel +++ b/mytest/Carnallite_101.sel @@ -16,9 +16,9 @@ 18.063325963482 41578.1746721568 17.754216074953 42757.9518487026 17.425036333854 44052.9831304520 - 17.073908404932 45479.3202614300 + 17.073908404932 45479.3202614299 16.698798976366 47055.6447642602 - 16.297574358581 48803.5983391160 + 16.297574358581 48803.5983391161 15.868140330269 50747.9997360458 15.408761719271 52916.7438614223 14.918755832842 55340.0047679024 @@ -35,26 +35,26 @@ 20.534647318045 79292.2221767536 20.364494925271 80465.7820206886 20.186207728725 81716.9734425952 - 19.999204946608 83053.4459568120 + 19.999204946608 83053.4459568121 19.802853828117 84483.8372402719 19.596465506528 86017.9262544735 - 19.379290856074 87666.8120173780 + 19.379290856074 87666.8120173781 19.150517684728 89443.1213907435 18.909269602828 91361.2496126343 - 18.654608230698 93437.6312282600 - 18.385541894342 95691.0517391676 + 18.654608230698 93437.6312282601 + 18.385541894342 95691.0517391677 18.101045122699 98142.9713159216 17.800096061005 100817.8607703591 - 17.481745716307 103743.4903189953 + 17.481745716307 103743.4903189954 17.145238938873 106951.0941588913 16.790220935724 110475.2469602072 16.417078776373 114353.1953257289 16.027479755634 118623.2407233469 - 15.625152803765 123321.6818215796 + 15.625152803765 123321.6818215797 15.216840295605 128478.0296304830 14.813052717547 134109.1049594381 14.427800449871 140214.4601943362 - 14.076437635421 146776.8228988482 + 14.076437635421 146776.8228988483 13.771946039205 153768.8770240276 13.521778041710 161162.0876467492 13.327268502028 168931.4305217007 @@ -67,13 +67,13 @@ 20.280692590245 160090.4145644172 20.102061745918 162521.0903427404 19.915420887529 165114.0276761621 - 19.720367748937 167884.5630903069 - 19.516514694962 170849.7110622584 + 19.720367748937 167884.5630903071 + 19.516514694962 170849.7110622585 19.303507616622 174028.3049197472 - 19.081053254942 177441.1100745222 - 18.848957899245 181110.8865949796 - 18.607181453673 185062.3568446345 - 18.355910545773 189322.0250824209 + 19.081053254942 177441.1100745223 + 18.848957899245 181110.8865949795 + 18.607181453673 185062.3568446344 + 18.355910545773 189322.0250824210 18.095655510676 193917.7690012385 17.827371296465 198878.1139058360 17.552602120302 204231.0846141404 @@ -81,12 +81,12 @@ 16.993565692684 216214.5043028424 16.716439893829 222882.2332287274 16.447025364038 230013.0408461779 - 16.190553666178 237604.9210358904 + 16.190553666178 237604.9210358905 15.952221038827 245646.9788353016 15.736629999897 254121.1749943148 15.547343123618 263004.7101098398 15.386655665736 272272.3068520923 15.255652379920 281897.4088422593 - 15.154445770678 291852.3374107303 - 15.082498340819 302107.5295279744 - 15.038926397589 312630.3384117003 + 15.154445770678 291852.3374107304 + 15.082498340819 302107.5295279745 + 15.038926397589 312630.3384117004 diff --git a/mytest/Cub.out b/mytest/Cub.out index eef0c5c87..578e5adc8 100644 --- a/mytest/Cub.out +++ b/mytest/Cub.out @@ -14,7 +14,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES - CALCULATE_VALUES + MEAN_GAMMAS RATES END ------------------------------------ diff --git a/mytest/DonnanBug_101.sel b/mytest/DonnanBug_101.sel index e2fd85d95..0d6903e14 100644 --- a/mytest/DonnanBug_101.sel +++ b/mytest/DonnanBug_101.sel @@ -1,6 +1,6 @@ Mu SC 0.000000100645 0.0546914008 0.000000100645 0.0546914008 - 0.666666809863 59616.3266156773 + 0.666666809863 59616.3266156774 1.333333484100 106701.2747793852 2.000000155450 145262.4673015859 diff --git a/mytest/Equiv_Conduct_101.sel b/mytest/Equiv_Conduct_101.sel index 5fd90502b..08cf7aad0 100644 --- a/mytest/Equiv_Conduct_101.sel +++ b/mytest/Equiv_Conduct_101.sel @@ -10,8 +10,8 @@ 0.150840131682 15554.8776594047 0.176060133059 17945.7493396593 0.201310134216 20304.3955897691 - 0.251840136028 24931.8652010278 - 0.302490137347 29461.5421853992 + 0.251840136028 24931.8652010279 + 0.302490137347 29461.5421853993 0.404070138981 38265.9052855045 0.506030139713 46778.0411029903 0.608440139836 55038.7562794562 @@ -27,16 +27,16 @@ 2.638300109372 175203.9590983805 3.202500098963 196609.6190205912 3.780700088761 214179.4287937221 - 4.373800078981 228168.6183896283 + 4.373800078981 228168.6183896284 4.982800069759 238859.4592901110 - 5.609200061168 246554.0454360028 - 6.058700055553 250317.3125729689 + 5.609200061168 246554.0454360029 + 6.058700055553 250317.3125729690 0.000501583194 73.7921548424 0.001003104233 146.7232120534 0.005014808398 717.3895523335 0.010029111294 1412.9575884332 0.020058115066 2769.9926372071 - 0.050145121483 6686.9389299043 + 0.050145121483 6686.9389299044 0.100580127164 12967.4357788394 0.125810129016 16023.2663638375 0.151070130490 19039.5860992110 @@ -46,18 +46,18 @@ 0.303450135140 36583.8754639422 0.405770136190 47910.8844070840 0.508690136403 59026.1450876710 - 0.612200136067 69963.1884374289 + 0.612200136067 69963.1884374290 0.716400135344 80753.3153850557 0.821140134337 91394.3340329903 - 0.926590133114 101912.2188257741 + 0.926590133114 101912.2188257742 1.032700131723 112307.3843044579 1.247000128569 132751.6387059659 - 1.463900125076 152726.9172168408 + 1.463900125076 152726.9172168409 1.683800121360 172269.1932829384 1.906800117504 191376.8837954851 2.132700113573 210018.6697523684 2.711700103654 254593.1950467603 - 3.312600093925 296110.3545361198 + 3.312600093925 296110.3545361199 3.937100084628 334320.4238217166 4.587700075894 369003.6947488626 0.000226521809 19.1298230506 @@ -79,7 +79,7 @@ 0.207509889339 13016.5104146538 0.231509879810 14355.5443305335 0.272069865265 16576.1527909588 - 0.278039863263 16898.8481126565 + 0.278039863263 16898.8481126566 0.377969833562 22161.7929873271 0.547589793357 30598.4533504528 0.550049792833 30716.8676260905 @@ -88,15 +88,15 @@ 0.952799718266 48871.3458706864 1.182899680660 58308.2042084657 1.194599678791 58772.1500733052 - 1.966799558069 86428.1142856669 - 2.968499397085 114899.0877571133 + 1.966799558069 86428.1142856670 + 2.968499397085 114899.0877571134 4.794599072520 148882.0851997070 6.873598643244 163348.7901689892 8.879998160349 158696.2995930083 10.823997627049 144018.4784230535 - 12.647997075049 126689.3934116353 + 12.647997075049 126689.3934116354 14.237996563970 111428.4006701257 - 15.728996071841 98067.7968040450 + 15.728996071841 98067.7968040451 0.000228102446 20.2423305202 0.000752203996 65.8510631520 0.001504605448 130.2288266369 @@ -126,13 +126,13 @@ 0.226500159245 15026.4430142119 0.300000168381 19352.9959003261 1.500000300337 77932.8981011174 - 3.000000543543 131954.5604222438 - 6.000001746483 193295.6448236688 + 3.000000543543 131954.5604222440 + 6.000001746483 193295.6448236689 9.000005708172 204392.8173961914 - 12.000019429561 184682.2326697771 + 12.000019429561 184682.2326697772 18.000267828494 124075.4832450008 0.061091744560 4318.9299725973 - 0.122582944610 8165.1999427641 + 0.122582944610 8165.1999427642 0.184203429348 11723.7944320498 0.247056161829 15116.5377534413 0.310216128585 18324.0958993969 @@ -147,7 +147,7 @@ 0.282360146675 13321.3159650372 0.425885185957 18650.7914463854 0.573962989920 23697.6721117123 - 0.723644215576 28380.5149988467 + 0.723644215576 28380.5149988468 0.870378446689 32656.2464131840 1.023139537717 36758.4846712163 1.174458220491 40649.3638336476 @@ -160,13 +160,13 @@ 2.289353773406 62797.7323106128 2.454340362729 65378.4116726479 2.618911700216 67632.1160887311 - 2.798820167233 70277.0735161278 + 2.798820167233 70277.0735161279 2.963990905233 72136.3818276644 3.143993567393 74277.2613232689 3.487085692408 77636.4828683611 3.846988787165 80850.5753544374 4.223620090564 83906.4924068336 - 4.613518610906 86379.4876889784 + 4.613518610906 86379.4876889785 5.003429929491 88422.9486481534 0.050774846460 4703.8447730263 0.101762296113 9046.4316112941 @@ -174,7 +174,7 @@ 0.313103549522 25172.5206555621 0.421659877822 32650.5134559073 0.533101303868 39893.2487101033 - 0.646708777754 46885.7204102961 + 0.646708777754 46885.7204102962 0.762374112928 53647.4075618959 0.881311492061 60264.5531778033 1.002295770273 66680.6728262094 @@ -184,13 +184,13 @@ 1.935488727057 108001.1866450837 2.233087723354 118847.3515107145 2.548731407096 129407.7526774688 - 2.882318207469 139648.0139230228 + 2.882318207469 139648.0139230229 3.235757955092 149596.5515617230 0.106434405906 7361.6418398260 0.216486659327 13767.1559908469 0.439152431218 25499.3530186094 0.669596343427 36757.7064331416 - 0.898706551743 47231.5083756583 + 0.898706551743 47231.5083756584 1.139825093374 57803.1348678111 1.381060149062 67862.7966714611 1.629806786770 77854.4102391541 @@ -200,9 +200,9 @@ 2.963596901005 125455.8191928405 3.533676875095 142726.4304416502 4.146777757778 160222.8646027261 - 4.793302164057 175851.8778052806 + 4.793302164057 175851.8778052807 5.466529858843 191171.0850929079 - 6.936367832917 216716.2178407173 + 6.936367832917 216716.2178407174 0.000300101292 25.4513919808 0.003000095338 243.5559156698 0.030000050411 2144.7467870574 @@ -211,7 +211,7 @@ 0.300299927337 15623.4130556318 0.304071883631 15794.3527886049 0.452999899013 21826.3095710252 - 0.596699879676 27275.4072793244 + 0.596699879676 27275.4072793245 0.609599878172 27750.6874445750 0.756458841545 33036.6748251206 0.916199849705 38529.8912005771 @@ -220,19 +220,19 @@ 1.499699816379 56910.3514840113 1.530010085310 57820.6059695118 1.534499814863 57928.4727424743 - 1.841899999603 66565.4789698617 + 1.841899999603 66565.4789698618 1.846399999603 66686.7974854744 - 2.153999594004 74640.7907252200 + 2.153999594004 74640.7907252201 2.456999783917 81824.3261978496 2.468999783592 82096.0150087793 - 2.785494831285 88908.5203553058 - 3.086999768275 94741.1757128084 + 2.785494831285 88908.5203553059 + 3.086999768275 94741.1757128085 3.100462385422 95022.7315720374 3.403450806415 100239.1666441526 3.725999754380 105090.3637252539 4.376999741354 112908.8819931237 5.045999728727 118261.9391706314 - 0.174615058306 11435.5577129756 + 0.174615058306 11435.5577129757 0.262211365621 16328.3234217716 0.350099941397 21023.9050611272 0.441099999837 25760.2055681653 @@ -249,7 +249,7 @@ 1.495599999519 77028.9587581932 1.598999835938 81851.2694266817 1.702482747889 86674.7628681309 - 1.807399999719 91492.0803888432 + 1.807399999719 91492.0803888433 1.912299999853 96293.0727135194 0.000000100644 0.0547821166 0.001047695736 65.5171165600 @@ -271,7 +271,7 @@ 2.417197468192 36540.0575124302 3.651996859628 48484.4657192271 4.967996348854 57363.7936398491 - 7.123995602182 61892.0173269205 + 7.123995602182 61892.0173269206 9.195994826246 56311.5984383941 0.168279714599 5190.0076525328 0.336479488740 8398.5259326327 @@ -282,10 +282,10 @@ 2.117598210161 29833.8585208382 2.500398036686 33614.4830504631 2.887597879666 37192.0880914363 - 3.284397733914 40576.5401443137 + 3.284397733914 40576.5401443138 3.689997597334 43712.8643122613 4.527997343156 49042.3001325422 - 5.403997101518 52797.9454180639 + 5.403997101518 52797.9454180640 6.323996857925 54666.4704618753 7.291996599059 54466.0546207906 8.307996312055 52257.1314954744 diff --git a/mytest/Fe+2.out b/mytest/Fe+2.out index 5c7293db2..b0385fe08 100644 --- a/mytest/Fe+2.out +++ b/mytest/Fe+2.out @@ -1,3 +1,4 @@ +WARNING: Database file from DATABASE keyword is used; command line argument ignored. Input file: Fe+2 Output file: Fe+2.out Database file: ../database/phreeqc.dat diff --git a/mytest/Goldsack.out b/mytest/Goldsack.out index e4ba639d7..8080944d8 100644 --- a/mytest/Goldsack.out +++ b/mytest/Goldsack.out @@ -1,3 +1,4 @@ +WARNING: Database file from DATABASE keyword is used; command line argument ignored. Input file: Goldsack Output file: Goldsack.out Database file: ../database/Amm.dat @@ -103,7 +104,6 @@ Beginning of initial solution calculations. Initial solution 1. - 1 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -167,7 +167,6 @@ O(0) 0.000e+00 Initial solution 2. - 2 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -231,7 +230,6 @@ O(0) 0.000e+00 Initial solution 3. - 3 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -295,7 +293,6 @@ O(0) 0.000e+00 Initial solution 4. - 4 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -359,7 +356,6 @@ O(0) 0.000e+00 Initial solution 5. - 5 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -423,7 +419,6 @@ O(0) 0.000e+00 Initial solution 6. - 6 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -487,7 +482,6 @@ O(0) 0.000e+00 Initial solution 7. - 7 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -554,7 +548,6 @@ O(0) 0.000e+00 Initial solution 8. - 8 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -621,7 +614,6 @@ O(0) 0.000e+00 Initial solution 9. - 9 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -688,7 +680,6 @@ O(0) 0.000e+00 Initial solution 10. - 10 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -755,7 +746,6 @@ O(0) 0.000e+00 Initial solution 11. - 11 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -822,7 +812,6 @@ O(0) 0.000e+00 Initial solution 12. - 12 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -889,7 +878,6 @@ O(0) 0.000e+00 Initial solution 13. - 13 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -959,7 +947,6 @@ S(6) 1.000e+00 Initial solution 14. - 14 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -1029,7 +1016,6 @@ S(6) 1.500e+00 Initial solution 15. - 15 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -1099,7 +1085,6 @@ S(6) 2.250e+00 Initial solution 16. - 16 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -1169,7 +1154,6 @@ S(6) 3.000e+00 Initial solution 17. - 17 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -1239,7 +1223,6 @@ S(6) 3.000e+00 Initial solution 18. - 18 SI_Arcanite -9.9990e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -1309,7 +1292,6 @@ S(6) 2.500e+00 Initial solution 19. - 19 SI_Arcanite -1.5813e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -1377,7 +1359,6 @@ S(6) 1.000e+00 Initial solution 20. - 20 SI_Arcanite 2.8138e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -1445,7 +1426,6 @@ S(6) 1.500e+00 Initial solution 21. - 21 SI_Arcanite 6.0780e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -1513,7 +1493,6 @@ S(6) 2.000e+00 Initial solution 22. - 22 SI_Arcanite -1.2740e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -1581,7 +1560,6 @@ S(6) 1.250e+00 Initial solution 23. - 23 SI_Arcanite 2.5405e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -1649,7 +1627,6 @@ S(6) 1.250e+00 Initial solution 24. - 24 SI_Arcanite -1.0228e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -1717,7 +1694,6 @@ S(6) 1.500e+00 Initial solution 25. - 25 SI_Arcanite -1.0632e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -1802,7 +1778,6 @@ S(6) 5.000e-01 Initial solution 26. - 26 SI_Arcanite -4.3138e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -1887,7 +1862,6 @@ S(6) 1.000e+00 Initial solution 27. - 27 SI_Arcanite -9.4695e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -1972,7 +1946,6 @@ S(6) 1.500e+00 Initial solution 28. - 28 SI_Arcanite -8.5206e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -2057,7 +2030,6 @@ S(6) 5.000e-01 Initial solution 29. - 29 SI_Arcanite -5.0903e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -2142,7 +2114,6 @@ S(6) 5.000e-01 Initial solution 30. - 30 SI_Arcanite -2.6539e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles diff --git a/mytest/H2S_NaCl_Na2SO4_101.sel b/mytest/H2S_NaCl_Na2SO4_101.sel index 8946491cc..df45dc7ed 100644 --- a/mytest/H2S_NaCl_Na2SO4_101.sel +++ b/mytest/H2S_NaCl_Na2SO4_101.sel @@ -16,14 +16,14 @@ 4.008027836389 274777.5890278665 4.007934171085 273296.9629820681 4.007825574653 270101.8944524676 - 4.007789630247 267977.7635074430 + 4.007789630247 267977.7635074431 4.007769871579 265992.0499432519 - 5.956547063062 319512.8326528716 - 5.955249789204 318184.3788318583 - 5.954403509372 315774.5029969328 + 5.956547063062 319512.8326528717 + 5.955249789204 318184.3788318582 + 5.954403509372 315774.5029969327 5.954269274670 315017.1848183444 5.953882558296 310698.0132315441 - 5.953844784276 309873.0145088031 + 5.953844784276 309873.0145088032 5.953841839639 309802.2352786830 5.953743238300 306576.4603044658 5.953711200263 304912.8275348003 @@ -38,14 +38,14 @@ 0.000222797857 181.5201679147 0.000053132803 44.0999876602 4.053793722708 620625.1361449130 - 4.018186881098 606765.5862879535 + 4.018186881098 606765.5862879538 4.018134134080 606698.4007985523 4.011862641592 591309.9513433973 - 4.009833680908 577450.3762080050 + 4.009833680908 577450.3762080051 4.009226167164 570669.2183704580 - 4.008916710582 566366.9205123150 + 4.008916710582 566366.9205123151 6.253330354816 734779.2301515592 - 5.982397223119 718263.6310766485 + 5.982397223119 718263.6310766488 5.965706777162 708072.6917200114 5.965694103773 708056.7099534170 5.960849068926 699034.9762837708 @@ -65,20 +65,20 @@ 0.000041169139 20.4526653417 1.476621476624 73651.9414959611 1.475227942660 72038.2151963376 - 1.474727647549 70687.6468766953 + 1.474727647549 70687.6468766954 1.474686658645 70555.1137602235 1.474664911481 70483.5310208350 - 1.474539775821 70055.1275787285 + 1.474539775821 70055.1275787284 1.474164311206 68618.6497234857 2.850126904745 118436.2285718361 2.850006467928 118337.0440559499 - 2.850052667135 118376.1522830203 + 2.850052667135 118376.1522830204 2.849555630543 117874.2317563062 2.849098123291 117213.6029743776 2.848943305624 116935.8294402442 2.848875330262 116804.1559676045 2.848709669349 116457.0321372108 - 2.848357604300 115586.8004571179 + 2.848357604300 115586.8004571180 2.848088811951 114791.0309135841 2.847832145840 113916.2030129814 0.000651640736 472.0303591430 @@ -92,15 +92,15 @@ 0.000250851027 203.4548625942 0.000053132803 44.0999876233 1.487916313766 196366.7667031052 - 1.477719953406 192125.6520779068 - 1.471542782598 185594.7173868769 + 1.477719953406 192125.6520779069 + 1.471542782598 185594.7173868770 1.468533287607 179932.5742105710 - 1.465592273849 171921.8659557492 + 1.465592273849 171921.8659557494 2.880015976018 333890.5905302278 2.853639614339 326003.6287449305 - 2.853073718841 325626.8304098500 - 2.844239317761 315637.4964309028 - 2.840868414334 308063.1798234445 + 2.853073718841 325626.8304098499 + 2.844239317761 315637.4964309029 + 2.840868414334 308063.1798234448 2.840665366734 307482.7231338038 - 2.838365986716 299103.7280912425 - 2.838027558809 297358.7345501829 + 2.838365986716 299103.7280912427 + 2.838027558809 297358.7345501828 diff --git a/mytest/H2S_pz_appt_101.sel b/mytest/H2S_pz_appt_101.sel index a3ebb99f1..f2af675d5 100644 --- a/mytest/H2S_pz_appt_101.sel +++ b/mytest/H2S_pz_appt_101.sel @@ -757,7 +757,7 @@ 0.001019429345 623.2807639766 0.001023798578 627.9992944743 0.001025755280 630.1842981439 - 0.001025363073 629.9117202026 + 0.001025363073 629.9117202027 0.001022700124 627.2848948133 0.001017857613 622.4310973406 0.001010938166 615.4978520680 diff --git a/mytest/HNaK_Cl_101.sel b/mytest/HNaK_Cl_101.sel index f8ce3c452..85630550f 100644 --- a/mytest/HNaK_Cl_101.sel +++ b/mytest/HNaK_Cl_101.sel @@ -6,76 +6,76 @@ 0.200000132605 24781.6725881915 0.8897436481 0.200000134161 20182.8319703881 0.9062510571 0.200000000000 42131.0191143932 0.9037215647 - 0.200000000000 53265.1936831903 0.9024177006 + 0.200000000000 53265.1936831904 0.9024177006 0.500000000000 178087.2436705413 0.9131832228 - 0.500000000000 155925.6675536003 0.9081268213 + 0.500000000000 155925.6675536004 0.9081268213 0.500000000000 132863.0637012067 0.9031119775 0.500000000000 108878.9338043566 0.8981542282 0.500000000000 83959.7222863246 0.8932649318 0.500000136409 58097.3311623760 0.8884515332 0.500000137714 53481.8980070673 0.9044315717 0.500000138369 51119.5215282276 0.9127229931 - 0.500000139689 46282.9118502482 0.9299541633 - 0.500000000000 97110.9974136128 0.9232281770 + 0.500000139689 46282.9118502483 0.9299541633 + 0.500000000000 97110.9974136129 0.9232281770 0.500000000000 123444.8465943408 0.9199194480 0.500000000000 94709.6872226384 0.9101013827 - 1.000000000000 325239.6912640300 0.9357011364 + 1.000000000000 325239.6912640301 0.9357011364 1.000000000000 288703.9708394521 0.9254369971 - 1.000000000000 248831.7718846418 0.9155394297 + 1.000000000000 248831.7718846419 0.9155394297 1.000000000000 205607.3933585908 0.9060065568 1.000000000000 159030.6590767232 0.8968414383 1.000000132166 109123.6045689772 0.8880445815 1.000000133141 104449.4592624217 0.9034869683 - 1.000000134121 99633.7012764525 0.9196927923 + 1.000000134121 99633.7012764526 0.9196927923 1.000000135105 94674.3758095566 0.9366934192 1.000000136093 89570.0530382275 0.9545177440 - 1.000000137086 84318.7575446502 0.9732095132 + 1.000000137086 84318.7575446503 0.9732095132 1.000000000000 127777.9082943134 0.9651463167 - 1.000000000000 173600.0715945043 0.9574166921 - 1.000000000000 221763.0419076401 0.9499842125 + 1.000000000000 173600.0715945044 0.9574166921 + 1.000000000000 221763.0419076402 0.9499842125 1.000000000000 272276.6619244544 0.9427856211 - 1.000000000000 234903.3564549562 0.9323505326 + 1.000000000000 234903.3564549563 0.9323505326 1.000000000000 184807.4414644966 0.9394618425 1.000000000000 195155.7706245232 0.9225202802 1.000000000000 152382.9243017275 0.9131960005 1.000000000000 143554.2905786177 0.9294038039 - 1.000000000000 136709.2370007039 0.9467713105 + 1.000000000000 136709.2370007040 0.9467713105 2.000000000000 549420.2583266855 0.9811966666 2.000000000000 500977.1259429642 0.9606849537 2.000000000000 441439.9307609108 0.9418612493 2.000000000000 371009.7290130634 0.9246308840 2.000000000000 290048.7334082749 0.9089462664 2.000000115882 199154.3689622078 0.8947664168 - 2.000000116955 189469.6523334035 0.9251612044 + 2.000000116955 189469.6523334036 0.9251612044 2.000000118026 179229.7580865081 0.9584160984 - 2.000000119098 168440.8850878157 0.9946437131 + 2.000000119098 168440.8850878158 0.9946437131 2.000000120169 157114.9353111415 1.0339484961 2.000000121238 145262.4544013121 1.0764910717 2.000000000000 208849.4494742377 1.0547916213 - 2.000000000000 280942.7848939537 1.0344949983 + 2.000000000000 280942.7848939538 1.0344949983 2.000000000000 361667.2722384952 1.0155476341 2.000000000000 451098.6622749849 0.9978484045 3.000000000000 700751.6858806259 1.0279462446 - 3.000000098898 275105.1901039740 0.9115507639 + 3.000000098898 275105.1901039741 0.9115507639 3.000000102661 189438.0401010527 1.2036758316 4.000000000000 797528.8729247059 1.0764198240 4.000000000000 761982.5154155545 1.0359025345 - 4.000000000000 695235.5863441849 1.0022196093 + 4.000000000000 695235.5863441853 1.0022196093 4.000000000000 599200.4372351837 0.9748818947 - 4.000000000000 477950.1012369822 0.9536149210 + 4.000000000000 477950.1012369824 0.9536149210 4.000000083741 337897.9019093018 0.9381880849 - 4.000000084072 317785.6013685240 1.0003890238 + 4.000000084072 317785.6013685241 1.0003890238 4.000000084370 295713.9392158550 1.0728307234 4.000000084634 271884.4741810100 1.1559048757 4.000000084863 246515.8021154192 1.2499842593 4.000000085057 219798.2343040838 1.3556562500 4.000000000000 283743.7102240762 1.2900642828 4.000000000000 369621.9301041643 1.2294641741 - 4.000000000000 481329.1717610101 1.1737982840 - 4.000000000000 622687.3971019955 1.1229056993 + 4.000000000000 481329.1717610102 1.1737982840 + 4.000000000000 622687.3971019958 1.1229056993 3.999900000000 589499.1831431191 1.0809061740 3.999900000000 451699.8817929410 1.1288434772 4.000000000000 379949.7748917196 1.1071545337 - 4.000000000000 334609.5096996850 1.1888438958 + 4.000000000000 334609.5096996851 1.1888438958 4.000000000000 430971.9368758673 1.0317430057 4.000000000000 525720.3949713121 1.0537075907 diff --git a/mytest/Halite_P_101.sel b/mytest/Halite_P_101.sel index bc4851d5a..ff20bb9ef 100644 --- a/mytest/Halite_P_101.sel +++ b/mytest/Halite_P_101.sel @@ -3,15 +3,15 @@ 6.167720517703 449928.2782555289 6.208526212750 454159.5432623085 6.242610787710 457802.8787111593 - 6.270852513780 460861.1669239723 - 6.294014380994 463352.0617703792 + 6.270852513780 460861.1669239725 + 6.294014380994 463352.0617703794 6.312863357527 465307.3404390450 6.328169707134 466766.8777021514 6.340708277434 467773.0675028984 - 6.351260195250 468365.4395136847 - 6.360614234844 468575.2394206847 + 6.351260195250 468365.4395136851 + 6.360614234844 468575.2394206848 6.369568148800 468419.6848152804 6.378930191858 467895.4493389758 6.389520248600 466970.6672641389 - 6.402171349147 465574.4570297033 + 6.402171349147 465574.4570297036 6.417731467914 463582.2222706788 diff --git a/mytest/Hebach_101.sel b/mytest/Hebach_101.sel index 85f92da43..269553939 100644 --- a/mytest/Hebach_101.sel +++ b/mytest/Hebach_101.sel @@ -5,7 +5,7 @@ 0.000405533695 164.1604376567 0.000494867742 198.1103409334 0.000568556642 225.2333498313 - 0.000631539971 247.7291087601 + 0.000631539971 247.7291087602 0.000686005205 266.6545304759 0.000732692392 282.4952973347 0.000771177890 295.3153643069 diff --git a/mytest/K2SO4_101.sel b/mytest/K2SO4_101.sel index 3268ba468..3e318fdc8 100644 --- a/mytest/K2SO4_101.sel +++ b/mytest/K2SO4_101.sel @@ -1,20 +1,20 @@ Mu SC 0.000000100645 0.0546913894 1.199993540434 38506.0290270694 - 1.479382168617 61240.9306849190 + 1.479382168617 61240.9306849189 1.621003479258 74682.8271202715 1.762628708503 89422.1452035327 1.903454445773 105380.8749428627 2.042821785142 122478.1069066958 2.315281893287 159786.0912247871 2.577551496541 200851.7500552748 - 2.828930768273 245426.1724672466 - 3.069849438908 293553.7403571584 + 2.828930768273 245426.1724672467 + 3.069849438908 293553.7403571585 3.301298575510 345547.0822537380 3.524409505189 401880.8439219904 - 3.740174831650 463003.8757530985 - 4.157045240667 600263.8387656083 + 3.740174831650 463003.8757530989 + 4.157045240667 600263.8387656085 4.549108550373 752102.0048816933 5.081543324637 979175.9036468507 5.238815623263 1047687.2335165557 - 5.642624629986 1223150.1783775748 + 5.642624629986 1223150.1783775752 diff --git a/mytest/KCl-SO4_101.sel b/mytest/KCl-SO4_101.sel index e253947c7..a256530b6 100644 --- a/mytest/KCl-SO4_101.sel +++ b/mytest/KCl-SO4_101.sel @@ -1,54 +1,54 @@ Mu SC 5.999999390360 287679.0880909411 - 1.620992487180 81123.0127992666 + 1.620992487180 81123.0127992667 1.842522857873 123591.5179738902 - 2.517359081072 181860.5401958950 + 2.517359081072 181860.5401958949 3.354529511678 238698.7909435462 4.254336303526 288231.7835783757 4.528641067712 301262.2199749338 - 4.528641068186 301262.2199775001 - 4.528641068307 301262.2199814882 + 4.528641068186 301262.2199775003 + 4.528641068307 301262.2199814884 4.528641068428 301262.2199854762 - 4.528641068549 301262.2199894646 + 4.528641068549 301262.2199894644 4.528641068670 301262.2199934525 4.528641068791 301262.2199974406 - 4.347462918280 299704.0081322953 + 4.347462918280 299704.0081322952 2.042805736850 134456.1331570417 - 2.158173586083 181249.5755939202 + 2.158173586083 181249.5755939203 2.716862637814 247317.4695998023 3.482390597755 314309.9309535327 4.338778904073 373969.2915414154 5.185701419133 421134.2582444006 - 5.185701418819 421134.2582524664 + 5.185701418819 421134.2582524666 5.185701418935 421134.2582584092 - 5.185701419051 421134.2582643519 + 5.185701419051 421134.2582643521 5.185701419166 421134.2582702948 5.185701419282 421134.2582762376 5.185701419397 421134.2582821801 - 4.999218383134 419181.0242996059 + 4.999218383134 419181.0242996057 3.186660194575 354777.6387106520 - 3.112594852390 405144.6542979467 - 3.413930379093 479253.3571555506 - 3.981604194429 562167.2043293141 - 4.703779024161 641260.4479822358 - 5.517131118867 710952.9109193156 + 3.112594852390 405144.6542979465 + 3.413930379093 479253.3571555508 + 3.981604194429 562167.2043293143 + 4.703779024161 641260.4479822360 + 5.517131118867 710952.9109193160 6.387864617522 769596.6433841685 - 6.872596512945 796558.2801044581 + 6.872596512945 796558.2801044582 6.872596512774 796558.2801277319 6.872596512978 796558.2801482398 6.872596513182 796558.2801687504 6.872596513386 796558.2801892590 6.624694440633 789945.7079570272 3.740145993443 499299.0347659449 - 3.617473726432 549528.4318853277 + 3.617473726432 549528.4318853279 3.838035070393 623705.3618743960 4.327754506693 709261.9575294951 - 4.988716787412 793223.3707817933 - 5.756642876935 868803.8684413142 + 4.988716787412 793223.3707817934 + 5.756642876935 868803.8684413144 6.594374530180 933494.9087175712 7.479538855118 986920.0790805997 7.796754181002 1003005.2184199174 7.796754187188 1003005.2184336502 - 7.796754187688 1003005.2184979370 + 7.796754187688 1003005.2184979374 7.796754188189 1003005.2185622174 - 7.444818185356 989836.2776641140 + 7.444818185356 989836.2776641145 diff --git a/mytest/KCl_101.sel b/mytest/KCl_101.sel index c03b3691a..cdd5b2702 100644 --- a/mytest/KCl_101.sel +++ b/mytest/KCl_101.sel @@ -1,14 +1,14 @@ Mu SC - 10.000000036020 497502.2251051893 - 4.108948726044 261239.2871110975 + 10.000000036020 497502.2251051892 + 4.108948726044 261239.2871110976 4.574456175046 338955.6364264176 4.791296925749 378825.6873074801 - 4.999195787564 419180.7935698841 + 4.999195787564 419180.7935698843 5.392644332593 500930.2685132358 5.762750673292 583509.0789688234 6.115920970599 666347.2605715396 6.457212719968 748919.7691122601 - 6.790562606820 830709.9201832894 + 6.790562606820 830709.9201832897 7.118994326640 911193.9541364941 7.444794667783 989835.3798624028 8.095414321820 1139369.8109286644 diff --git a/mytest/M_M2Cl_SC_101.sel b/mytest/M_M2Cl_SC_101.sel index 2aa97041d..87d130d6b 100644 --- a/mytest/M_M2Cl_SC_101.sel +++ b/mytest/M_M2Cl_SC_101.sel @@ -21,8 +21,8 @@ 0.150840131682 15554.8776594047 0.176060133059 17945.7493396593 0.201310134216 20304.3955897691 - 0.251840136028 24931.8652010278 - 0.302490137347 29461.5421853992 + 0.251840136028 24931.8652010279 + 0.302490137347 29461.5421853993 0.404070138981 38265.9052855045 0.506030139713 46778.0411029903 0.608440139836 55038.7562794562 @@ -38,16 +38,16 @@ 2.638300109372 175203.9590983805 3.202500098963 196609.6190205912 3.780700088761 214179.4287937221 - 4.373800078981 228168.6183896283 + 4.373800078981 228168.6183896284 4.982800069759 238859.4592901110 - 5.609200061168 246554.0454360028 - 6.058700055553 250317.3125729689 + 5.609200061168 246554.0454360029 + 6.058700055553 250317.3125729690 0.000501583194 73.7921548424 0.001003104233 146.7232120534 0.005014808398 717.3895523335 0.010029111294 1412.9575884332 0.020058115066 2769.9926372071 - 0.050145121483 6686.9389299043 + 0.050145121483 6686.9389299044 0.100580127164 12967.4357788394 0.125810129016 16023.2663638375 0.151070130490 19039.5860992110 @@ -57,18 +57,18 @@ 0.303450135140 36583.8754639422 0.405770136190 47910.8844070840 0.508690136403 59026.1450876710 - 0.612200136067 69963.1884374289 + 0.612200136067 69963.1884374290 0.716400135344 80753.3153850557 0.821140134337 91394.3340329903 - 0.926590133114 101912.2188257741 + 0.926590133114 101912.2188257742 1.032700131723 112307.3843044579 1.247000128569 132751.6387059659 - 1.463900125076 152726.9172168408 + 1.463900125076 152726.9172168409 1.683800121360 172269.1932829384 1.906800117504 191376.8837954851 2.132700113573 210018.6697523684 2.711700103654 254593.1950467603 - 3.312600093925 296110.3545361198 + 3.312600093925 296110.3545361199 3.937100084628 334320.4238217166 4.587700075894 369003.6947488626 0.000226527129 19.1306833237 @@ -90,7 +90,7 @@ 0.207509889339 13016.5104146538 0.231509879810 14355.5443305335 0.272069865265 16576.1527909588 - 0.278039863263 16898.8481126565 + 0.278039863263 16898.8481126566 0.377969833562 22161.7929873271 0.547589793357 30598.4533504528 0.550049792833 30716.8676260905 @@ -99,15 +99,15 @@ 0.952799718266 48871.3458706864 1.182899680660 58308.2042084657 1.194599678791 58772.1500733052 - 1.966799558069 86428.1142856669 - 2.968499397085 114899.0877571133 + 1.966799558069 86428.1142856670 + 2.968499397085 114899.0877571134 4.794599072520 148882.0851997070 6.873598643244 163348.7901689892 8.879998160349 158696.2995930083 10.823997627049 144018.4784230535 - 12.647997075049 126689.3934116353 + 12.647997075049 126689.3934116354 14.237996563970 111428.4006701257 - 15.728996071841 98067.7968040450 + 15.728996071841 98067.7968040451 0.000228102446 20.2423305202 0.000752203996 65.8510631520 0.001504605448 130.2288266369 @@ -138,8 +138,8 @@ 0.300000168381 19352.9959003261 1.131900257469 61763.8335514291 1.500000300337 77932.8981011174 - 3.000000543543 131954.5604222438 - 6.000001746483 193295.6448236688 + 3.000000543543 131954.5604222440 + 6.000001746483 193295.6448236689 9.000005708172 204392.8173961914 - 12.000019429561 184682.2326697771 + 12.000019429561 184682.2326697772 18.000267828494 124075.4832450008 diff --git a/mytest/McBride_rho_101.sel b/mytest/McBride_rho_101.sel index c247e3e1d..362420015 100644 --- a/mytest/McBride_rho_101.sel +++ b/mytest/McBride_rho_101.sel @@ -118,7 +118,7 @@ 0.000857166815 422.0433237780 0.000898556293 443.9310650256 0.000940734925 466.2152416095 - 0.000983711185 488.8875420120 + 0.000983711185 488.8875420121 0.001027494039 511.9402942883 0.001072092668 535.3662199298 0.001117516167 559.1581289083 diff --git a/mytest/McClesk_101.sel b/mytest/McClesk_101.sel index b6aabf98c..e96b3810b 100644 --- a/mytest/McClesk_101.sel +++ b/mytest/McClesk_101.sel @@ -9,16 +9,16 @@ 0.405770137887 47910.8865721834 0.508690139997 59026.1481319733 0.612200141748 69963.1924317881 - 0.716400143252 80753.3203833519 + 0.716400143252 80753.3203833520 0.821140144572 91394.3400766697 0.926590145754 101912.2259457003 - 1.032700146823 112307.3925233718 - 1.247000148700 132751.6491628539 - 1.463900150299 152726.9299213263 + 1.032700146823 112307.3925233719 + 1.247000148700 132751.6491628540 + 1.463900150299 152726.9299213264 1.683800151675 172269.2082054546 - 1.906800152860 191376.9008700928 + 1.906800152860 191376.9008700929 2.132700153876 210018.6888790191 2.711700155767 254593.2187081261 3.312600156868 296110.3816492908 - 3.937100157310 334320.4531260577 + 3.937100157310 334320.4531260579 4.587700157200 369003.7249297609 diff --git a/mytest/MgCl-SO4_101.sel b/mytest/MgCl-SO4_101.sel index 1a7d57df1..08660f35f 100644 --- a/mytest/MgCl-SO4_101.sel +++ b/mytest/MgCl-SO4_101.sel @@ -1,39 +1,39 @@ Mu SC - 8.002994981348 224533.1620258166 + 8.002994981348 224533.1620258167 8.722310664647 123811.6672826823 8.098704452429 116815.9349719368 - 7.555220322159 110789.2303680696 + 7.555220322159 110789.2303680697 7.208569847601 106623.8252008785 7.137384345719 104437.0316284281 7.334543338696 103346.7649894091 - 7.746278978069 102228.0182336751 + 7.746278978069 102228.0182336752 8.317988601650 100310.8795471583 9.007278234034 97278.5417357038 9.782701900708 93160.7892972545 10.620938824274 88193.9827695522 - 11.504785478999 82698.1862981330 + 11.504785478999 82698.1862981331 12.421725145883 76989.8478027978 13.362801326894 71334.1308667021 14.321713923843 65929.7515906447 14.438900818266 65299.0909167945 16.719248651815 1210313.7898089786 16.050698414857 1147864.4633989902 - 15.351874270539 1078893.8109463456 - 14.659901833788 1004650.3931877482 + 15.351874270539 1078893.8109463460 + 14.659901833788 1004650.3931877487 14.038814230097 927351.7668967773 13.573776819204 849797.4701631892 - 13.343024155532 774264.2269522015 + 13.343024155532 774264.2269522018 13.385538643275 701731.7821418014 - 13.695466078804 632383.2486867256 + 13.695466078804 632383.2486867257 14.239974396837 566535.9599307699 - 14.977220046871 504914.8241884386 + 14.977220046871 504914.8241884389 15.866031350331 448347.8115177513 16.870155542142 397409.9484606677 - 17.959875817746 352275.0670392989 - 19.112115230405 312755.2759182850 + 17.959875817746 352275.0670392991 + 19.112115230405 312755.2759182849 20.309653974710 278422.0736375219 21.539988860025 248729.3031265738 22.794197838428 223104.3336419920 23.430069508595 211613.0350146320 - 23.430069430075 211613.0369290103 - 23.430070370330 211613.0201112316 + 23.430069430075 211613.0369290104 + 23.430070370330 211613.0201112317 diff --git a/mytest/MgCl2_101.sel b/mytest/MgCl2_101.sel index 26af56531..3793891d4 100644 --- a/mytest/MgCl2_101.sel +++ b/mytest/MgCl2_101.sel @@ -10,14 +10,14 @@ 18.173373244517 106926.8105568327 18.676406817521 122424.3133495096 19.254726956887 137550.7788999174 - 19.930048265686 151803.3625587339 + 19.930048265686 151803.3625587338 20.737269255627 164438.9207778989 21.739429989535 174289.4636881579 23.076979169216 179191.5088910123 26.922881215056 165118.4968526583 - 27.789531337969 155639.9369722617 - 29.209725367234 165574.6629205033 - 32.016608213991 168150.8797443255 + 27.789531337969 155639.9369722618 + 29.209725367234 165574.6629205034 + 32.016608213991 168150.8797443256 37.805777678180 138910.8620418467 40.525036780317 125525.4970671582 39.907494635891 129849.7471911276 diff --git a/mytest/MgSO4_101.sel b/mytest/MgSO4_101.sel index 58e646242..38892ab49 100644 --- a/mytest/MgSO4_101.sel +++ b/mytest/MgSO4_101.sel @@ -3,7 +3,7 @@ 11.394113940138 27771.4705752995 13.333553371570 35401.7221022048 14.165816050907 36870.3857419578 - 15.110897415404 37645.5737943129 + 15.110897415404 37645.5737943128 16.188241152887 37654.6031643109 17.426576880893 36835.0859345157 17.690314518547 40806.7012540844 @@ -16,10 +16,10 @@ 17.850324132502 65396.6836137944 17.921813379574 80824.6353998581 17.433942492598 126901.7207403552 - 15.940959746695 207555.3520635600 + 15.940959746695 207555.3520635601 12.878384968515 356430.6394360096 - 7.074507728653 522786.3446614230 - 3.166523190426 368688.7123479065 + 7.074507728653 522786.3446614232 + 3.166523190426 368688.7123479066 1.250961462505 177296.7484018985 0.551725583637 85299.6314606592 0.259985995389 41584.4645460252 diff --git a/mytest/NH4_2_SO4.out b/mytest/NH4_2_SO4.out index a8111c33f..fb55f37d4 100644 --- a/mytest/NH4_2_SO4.out +++ b/mytest/NH4_2_SO4.out @@ -1,3 +1,4 @@ +WARNING: Database file from DATABASE keyword is used; command line argument ignored. Input file: NH4_2_SO4 Output file: NH4_2_SO4.out Database file: ../database/Amm.dat @@ -69,11 +70,11 @@ Reading input data for simulation 2. -chart_title "Handbook of Chemistry data of (NH4)2SO4, 20 oC" -axis_titles "molality" "rho (kg/L) or viscos / viscos_0" "specific conductance / (mmho/cm)" -headings rho visc/visc_0 SC - 10 DATA 1.0012, 1.0042, 1.0101, 1.0160, 1.0220, 1.0279, 1.0338, 1.0397, 1.0456, 1.0515, 1.0574, 1.0691, 1.0808, 1.0924, 1.1039, 1.1154, 1.1269, 1.1383, 1.1496 + 10 DATA 1.0012, 1.0042, 1.0101, 1.0160, 1.0220, 1.0279, 1.0338, 1.0397, 1.0456, 1.0515, 1.0574, 1.0691, 1.0808, 1.0924, 1.1039, 1.1154, 1.1269, 1.1383, 1.1496 # rho 20 dim dens(50) : restore 10 : for i = 1 to cell_no : read dens(i) : next i - 30 DATA 1.006, 1.012, 1.025, 1.039, 1.055, 1.071, 1.088, 1.106, 1.125, 1.145, 1.166, 1.208, 1.253, 1.302, 1.356, 1.418, 1.487, 1.563, 1.647 + 30 DATA 1.006, 1.012, 1.025, 1.039, 1.055, 1.071, 1.088, 1.106, 1.125, 1.145, 1.166, 1.208, 1.253, 1.302, 1.356, 1.418, 1.487, 1.563, 1.647 # visc/visc_0 40 dim v_v0(50) : restore 30 : for i = 1 to cell_no : read v_v0(i) : next i - 50 DATA 7.4, 14.2, 25.7, 36.7, 47.2, 57.4, 67.4, 77, 86.3, 95.5, 105, 122, 139, 156, 171, 185, 198, 210, 220 + 50 DATA 7.4, 14.2, 25.7, 36.7, 47.2, 57.4, 67.4, 77, 86.3, 95.5, 105, 122, 139, 156, 171, 185, 198, 210, 220 # sc*1e3 60 dim cond(50) : restore 50 : for i = 1 to cell_no : read cond(i) : next i 62 put((1 - rho / dens(cell_no))^2 + get(1), 1) : put((1 - viscos / viscos_0 / v_v0(cell_no ))^2 + get(2), 2) : put((1 - sc / 1e3 / cond(cell_no ))^2 + get(3), 3) 64 x = tot("S") @@ -1203,9 +1204,6 @@ S(6) 2.391e+00 Initial solution 19. -s.d. in density 0.05 % -s.d. in viscosity 1.84 % -s.d. in conductivity 4.64 % -----------------------------Solution composition------------------------------ Elements Molality Moles diff --git a/mytest/Na2SO4_101.sel b/mytest/Na2SO4_101.sel index a9c353912..5cf83b27c 100644 --- a/mytest/Na2SO4_101.sel +++ b/mytest/Na2SO4_101.sel @@ -14,19 +14,19 @@ 4.037978902971 96774.5114463345 4.585233321494 105992.9622174144 5.195693522101 114443.5826384494 - 5.878631942745 121628.9581109364 - 6.648689750151 126975.7364310284 - 7.530198174932 129797.8804160930 - 8.566476102369 129204.9934396176 + 5.878631942745 121628.9581109365 + 6.648689750151 126975.7364310285 + 7.530198174932 129797.8804160931 + 8.566476102369 129204.9934396175 9.844566031097 123860.8246089350 10.554747289452 122432.6161964512 10.554747289473 122432.6161962833 - 9.575390812253 207769.7387620551 + 9.575390812253 207769.7387620550 9.066925667677 301803.5619253000 - 8.897832648329 407203.2971866775 - 8.937896687791 527763.8256385735 + 8.897832648329 407203.2971866776 + 8.937896687791 527763.8256385736 9.066418566993 660637.9769355857 9.199088926116 795980.5763225964 - 9.250228304993 922082.6729924898 + 9.250228304993 922082.6729924902 9.135261541036 1031348.8369984269 - 8.827269533812 1113476.6639991815 + 8.827269533812 1113476.6639991819 diff --git a/mytest/Na2SO4_phr_101.sel b/mytest/Na2SO4_phr_101.sel index 81a6cb206..54d83f5ac 100644 --- a/mytest/Na2SO4_phr_101.sel +++ b/mytest/Na2SO4_phr_101.sel @@ -5,12 +5,12 @@ 1.838574036097 24418.5605022642 2.722597968188 36574.1300959603 4.336944681456 53542.5417952864 - 11.385487487878 73614.3426328263 + 11.385487487878 73614.3426328264 11.385487528738 81656.0694245409 11.385487575620 89938.0898014683 10.603223894571 115775.2150021906 - 9.509675159966 158784.3418816290 + 9.509675159966 158784.3418816291 9.047654647854 200535.0796518521 9.515511136223 279433.1676189483 11.381699038539 345396.8449244605 - 13.283074998507 364331.5903568004 + 13.283074998507 364331.5903568005 diff --git a/mytest/NaCl-SO4_101.sel b/mytest/NaCl-SO4_101.sel index d21595a88..5f88e5b19 100644 --- a/mytest/NaCl-SO4_101.sel +++ b/mytest/NaCl-SO4_101.sel @@ -2,27 +2,27 @@ 6.000999711767 237021.5711338845 2.863448453537 102393.9896205677 3.390758872720 158651.2654670671 - 4.257790950267 207827.6467153361 - 4.965927351374 241829.8245570436 + 4.257790950267 207827.6467153362 + 4.965927351374 241829.8245570437 5.519474251098 265808.9354097869 5.958155331752 283406.3438974266 6.312821457416 296786.1209986011 6.604983220203 307261.5717423392 - 6.849624724199 315663.4115855969 - 7.057375422480 322538.5896319553 + 6.849624724199 315663.4115855970 + 7.057375422480 322538.5896319554 7.235949161137 328260.1985212716 6.859333204250 329851.1239177548 6.102540185230 328556.6828256636 9.070560759378 1467232.2887421246 - 7.675709595529 1433280.9335328883 + 7.675709595529 1433280.9335328885 7.096033907429 1474531.7041170532 - 7.036677739427 1570790.7699338188 - 7.351873461778 1703858.9987386717 + 7.036677739427 1570790.7699338193 + 7.351873461778 1703858.9987386724 7.934136952067 1855513.1981804541 8.725452910733 2012228.9266068621 9.727163613104 2165406.3240532633 11.097277946611 2311023.4522537393 - 11.181742989211 2317673.8070371966 - 11.181742989756 2317673.8070143168 + 11.181742989211 2317673.8070371975 + 11.181742989756 2317673.8070143177 11.026347267079 2310990.7582605351 - 7.876143810100 2139386.7557666358 + 7.876143810100 2139386.7557666348 diff --git a/mytest/NaCl_101.sel b/mytest/NaCl_101.sel index cc3d02a38..588290faa 100644 --- a/mytest/NaCl_101.sel +++ b/mytest/NaCl_101.sel @@ -1,26 +1,26 @@ Mu SC 0.000000100645 0.0546913894 6.129235053262 225128.4888432798 - 6.110290261319 255760.4169173027 + 6.110290261319 255760.4169173026 6.101172820673 291363.3967151001 6.102464461470 328556.6660869221 6.112322867170 367283.7368589945 - 6.129227619847 407488.6926855333 + 6.129227619847 407488.6926855334 6.151921530142 449112.9995742653 6.210692196969 536362.1498249577 - 6.282279489783 628461.1589288934 - 6.362359444964 724756.6001380795 - 6.448055499954 824531.9981860009 + 6.282279489783 628461.1589288937 + 6.362359444964 724756.6001380797 + 6.448055499954 824531.9981860011 6.492406177258 875490.5819829153 - 6.537541752264 927036.5473189963 - 6.629762812652 1031514.1428369788 + 6.537541752264 927036.5473189970 + 6.629762812652 1031514.1428369792 6.724229047851 1137228.7364218831 - 6.821164086006 1243518.7182935372 - 6.970895170587 1402488.6929296032 + 6.821164086006 1243518.7182935374 + 6.970895170587 1402488.6929296039 7.237146933171 1661901.4140839658 - 7.534160730303 1909022.2308414611 + 7.534160730303 1909022.2308414616 7.877482698309 2140222.7492627455 - 8.294514256938 2353512.7989923591 + 8.294514256938 2353512.7989923600 8.853962195325 2540385.6948287808 9.777664656990 2631703.2573949541 - 12.089224230001 2134445.0750444150 + 12.089224230001 2134445.0750444159 diff --git a/mytest/NaCl_temp_101.sel b/mytest/NaCl_temp_101.sel index 0232fd1be..b679c7b85 100644 --- a/mytest/NaCl_temp_101.sel +++ b/mytest/NaCl_temp_101.sel @@ -4,11 +4,11 @@ 6.297580484280 375450.1451186266 6.462751315278 508145.1497441380 6.671603681297 644150.2304902822 - 6.929094689702 778468.3262451487 + 6.929094689702 778468.3262451489 7.235677385195 906413.8870766864 7.591892002363 1023917.9468710436 8.000417746870 1127458.9390840943 8.475019161372 1202403.7512967195 - 9.071256330757 1246569.2966468597 - 9.996381139055 1212512.2432703807 - 12.130715586866 870526.2168117058 + 9.071256330757 1246569.2966468602 + 9.996381139055 1212512.2432703816 + 12.130715586866 870526.2168117056 diff --git a/mytest/NaKCl_101.sel b/mytest/NaKCl_101.sel index c5542b2f3..4755c4f4a 100644 --- a/mytest/NaKCl_101.sel +++ b/mytest/NaKCl_101.sel @@ -1,58 +1,58 @@ Mu SC - 11.000000008185 276091.5205663877 - 3.592443773887 187619.6252159034 - 3.817220344417 192358.8552430085 + 11.000000008185 276091.5205663878 + 3.592443773887 187619.6252159035 + 3.817220344417 192358.8552430086 4.053783997098 197361.8124490429 - 4.302249334593 202618.2166715799 + 4.302249334593 202618.2166715800 4.562721387768 208116.2315433274 4.835294538145 213842.5152846521 5.120048898401 219782.1831425355 - 5.417044693908 225918.6972853397 + 5.417044693908 225918.6972853396 5.726314924280 232233.7153606271 - 6.047856953983 238706.9317291211 + 6.047856953983 238706.9317291210 6.381623671510 245315.9475071416 - 6.727514913078 252036.2034022054 - 6.733896434024 252158.8964617802 - 6.733896433647 252158.8964628411 - 6.733896433647 252158.8964628411 - 6.733896433647 252158.8964628411 - 6.733896433647 252158.8964628411 - 6.733896433647 252158.8964628411 - 6.733896433647 252158.8964628411 - 6.733896433647 252158.8964628411 - 6.733896433647 252158.8964628411 - 6.733896433647 252158.8964628411 - 6.733896433647 252158.8964628411 - 6.733896433647 252158.8964628411 - 6.733896433647 252158.8964628411 - 6.733896433647 252158.8964628411 - 6.733896433647 252158.8964628411 - 6.733896433647 252158.8964628411 - 6.733896433647 252158.8964628411 - 6.733896433647 252158.8964628411 - 6.733896433647 252158.8964628411 - 6.733896433647 252158.8964628411 - 6.733896433647 252158.8964628411 - 6.733896433647 252158.8964628411 - 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0.119999999280 13378.6282946542 + 0.119999999280 13378.6282946543 0.159999999198 17498.9350667927 0.199999999119 21526.1926428824 0.239999999042 25475.5026421160 - 0.279999998966 29356.9878650980 + 0.279999998966 29356.9878650981 0.319999998891 33177.8754844963 0.359999998816 36943.5610962583 0.399999998741 40658.2101610112 0.919999997784 85258.4614812387 1.439999996833 124335.8541513201 1.959999995885 158670.2858354160 - 2.479999994943 188650.0492117509 + 2.479999994943 188650.0492117510 2.999999994015 214586.0015687979 - 3.519999993111 236778.2919229840 - 4.039999992244 255530.8153687582 + 3.519999993111 236778.2919229842 + 4.039999992244 255530.8153687583 4.559999991431 271150.3681774959 - 5.079999990692 283941.3033556676 - 5.599999990051 294199.5676742970 + 5.079999990692 283941.3033556677 + 5.599999990051 294199.5676742971 6.119999989536 302207.5911867452 0.000400243930 54.2877122354 0.000800425904 107.9736494540 @@ -106,17 +106,17 @@ 0.320160923097 34800.0822385352 0.360181168154 38780.3693465093 0.400201442053 42712.4970268452 - 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1.282455449713 128699.4889159843 + 0.841598879706 88716.5382413460 + 1.282455449713 128699.4889159844 1.723325125575 165621.8045468075 2.164207907877 199686.3287039877 2.605103797203 231009.5521966594 - 3.046012794140 259681.9859577498 + 3.046012794140 259681.9859577499 3.486934899273 285789.7574385732 3.927870113187 309421.6035787879 - 4.368818436470 330677.0446560816 - 4.809779869704 349660.3105524823 + 4.368818436470 330677.0446560815 + 4.809779869704 349660.3105524825 5.250754413478 366483.4044560046 0.000400102925 58.9555818255 0.000800103858 117.2728284414 @@ -181,7 +181,7 @@ 0.200000132788 24781.6725166043 0.240000134039 29393.5871226892 0.280000134969 33942.9096917786 - 0.320000135654 38436.9797047579 + 0.320000135654 38436.9797047580 0.360000136146 42881.2554452118 0.400000136481 47279.9337467066 0.840000134707 93289.5730919993 @@ -189,9 +189,9 @@ 1.720000121439 175419.1724673288 2.160000113668 212223.4164603422 2.600000105859 246347.9392176533 - 3.040000098223 277864.2602590267 + 3.040000098223 277864.2602590269 3.480000090873 306838.3341674923 3.920000083867 333339.4002767514 - 4.360000077228 357443.5631785776 - 4.800000070961 379234.8713145729 + 4.360000077228 357443.5631785777 + 4.800000070961 379234.8713145730 5.240000065057 398805.0973892782 diff --git a/mytest/NaK_ClBr.out b/mytest/NaK_ClBr.out index 33b848b01..a7a893128 100644 --- a/mytest/NaK_ClBr.out +++ b/mytest/NaK_ClBr.out @@ -2206,7 +2206,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -AARD of mixed Na,KCl: 1.05 % Using mix 6. Mixture 6. @@ -4681,7 +4680,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -AARD of mixed Na,KBr: 0.86 % Using mix 6. Mixture 6. diff --git a/mytest/NaK_ClSO4_101.sel b/mytest/NaK_ClSO4_101.sel index 4b96ae09d..2707865e2 100644 --- a/mytest/NaK_ClSO4_101.sel +++ b/mytest/NaK_ClSO4_101.sel @@ -9,18 +9,18 @@ 0.399999961439 29288.1715944333 0.9152779171 0.399699999909 28733.8598702049 0.9177378877 0.470599999796 31478.0459201676 0.9195242343 - 0.592799999840 42137.3005792468 0.9231593565 + 0.592799999840 42137.3005792469 0.9231593565 0.591276086759 41251.4154741085 0.9266984640 0.469599924908 29355.2750387868 0.9299229089 0.589899939174 40352.0992392698 0.9302825862 0.534999897104 31395.2676313177 0.9350431885 0.699299999696 44483.0468712687 0.9331273034 - 0.780799920333 53683.6141332697 0.9334322726 - 0.778899921289 52483.0751685697 0.9381763986 + 0.780799920333 53683.6141332698 0.9334322726 + 0.778899921289 52483.0751685698 0.9381763986 0.776599999789 51287.9876317572 0.9428682341 - 0.698699898552 41297.2029231666 0.9487008818 + 0.698699898552 41297.2029231667 0.9487008818 0.924560164816 56836.3434691999 0.9468444814 - 0.963999906582 64677.8160883293 0.9436355279 + 0.963999906582 64677.8160883294 0.9436355279 0.960999907870 63130.4473782220 0.9495096647 0.799958890428 44393.5607202285 0.9565730016 0.958999908878 61598.5672487674 0.9555463470 @@ -33,5 +33,5 @@ 1.364299844828 80088.7619756293 0.9746621032 1.149499863508 63349.5462091321 0.9871239666 1.326799827148 68729.7628161558 1.0013886808 - 1.369699850365 73651.3257578487 1.0065337464 + 1.369699850365 73651.3257578488 1.0065337464 1.587899811149 80216.1158916753 1.0247101381 diff --git a/mytest/NaK_Mg_ClSO4_101.sel b/mytest/NaK_Mg_ClSO4_101.sel index 734c2f7ed..465a8b208 100644 --- a/mytest/NaK_Mg_ClSO4_101.sel +++ b/mytest/NaK_Mg_ClSO4_101.sel @@ -4,150 +4,150 @@ 3.539199546020 192894.2418715788 1.2901335420 0.707799900325 53540.8691167334 0.9556156122 1.415699747187 95023.0228674295 1.0270717286 - 3.539199087003 178431.7291606460 1.3002591012 + 3.539199087003 178431.7291606461 1.3002591012 0.707699755090 48151.1489799586 0.9615451102 1.415399520844 85168.8631045787 1.0372373352 3.538898597082 161049.1475853719 1.3163950699 - 0.707799981386 75668.7008378409 0.7018930634 - 1.415599804447 133900.2670566378 0.7554356125 - 3.539198982306 248594.4179395282 0.9582599889 - 0.707799722436 69908.7567539842 0.7044506291 + 0.707799981386 75668.7008378408 0.7018930634 + 1.415599804447 133900.2670566379 0.7554356125 + 3.539198982306 248594.4179395283 0.9582599889 + 0.707799722436 69908.7567539843 0.7044506291 1.415699393238 123465.9026288395 0.7596067595 - 3.539197973383 230871.4141403653 0.9632672877 + 3.539197973383 230871.4141403654 0.9632672877 0.707699408891 63103.4017332434 0.7079879214 - 1.415398901876 111100.6520054202 0.7655470567 - 3.538896912216 209451.5619992601 0.9719563686 - 0.708999343965 118053.5897624239 0.4102335662 - 1.418498509431 207691.3081132130 0.4444886237 - 3.545394785426 384766.5464784264 0.5655999066 + 1.415398901876 111100.6520054203 0.7655470567 + 3.538896912216 209451.5619992600 0.9719563686 + 0.708999343965 118053.5897624238 0.4102335662 + 1.418498509431 207691.3081132131 0.4444886237 + 3.545394785426 384766.5464784265 0.5655999066 0.709298041697 109791.0793639156 0.4111158090 - 1.418296468318 192881.0627504131 0.4457600369 - 3.545689948727 360552.4548154465 0.5663679371 + 1.418296468318 192881.0627504132 0.4457600369 + 3.545689948727 360552.4548154463 0.5663679371 0.708996507698 99884.4361075956 0.4123822774 1.418494076971 175148.8630915679 0.4478049201 3.545385029558 330890.4912862968 0.5685903393 0.711197450570 147635.7273431206 0.3078120925 - 1.422595280252 259737.3348911492 0.3345849128 + 1.422595280252 259737.3348911494 0.3345849128 3.555285993273 483142.5513908659 0.4260704683 - 0.711393917187 138063.1606858823 0.3082573838 - 1.422389816321 242883.5430102836 0.3351572430 - 3.555473672041 456657.4860417287 0.4259702122 + 0.711393917187 138063.1606858824 0.3082573838 + 1.422389816321 242883.5430102838 0.3351572430 + 3.555473672041 456657.4860417289 0.4259702122 0.711189842621 126449.9683318992 0.3089486510 - 1.422483582570 222482.3878202641 0.3362039694 - 3.555261459996 423759.6830104687 0.4267516037 + 1.422483582570 222482.3878202642 0.3362039694 + 3.555261459996 423759.6830104686 0.4267516037 0.715092428026 175466.1735147874 0.2439301974 - 1.430687326611 309645.4388212987 0.2658301122 - 3.574166726683 579583.1780482279 0.3386274267 + 1.430687326611 309645.4388212989 0.2658301122 + 3.574166726683 579583.1780482284 0.3386274267 0.715383831216 165298.1885106892 0.2441772513 - 1.430374304179 292330.4730165943 0.2660830696 - 3.574538948493 554036.4576132400 0.3382187737 + 1.430374304179 292330.4730165944 0.2660830696 + 3.574538948493 554036.4576132403 0.3382187737 0.714974269592 152721.8628674049 0.2445847371 1.430359970880 271052.2925255339 0.2666604822 - 3.574712296723 521533.6687735155 0.3384014433 - 0.721880995657 201184.5220612746 0.2014139898 + 3.574712296723 521533.6687735157 0.3384014433 + 0.721880995657 201184.5220612747 0.2014139898 1.445270048644 356833.5713206285 0.2200172503 - 3.609128464786 671967.5819050861 0.2804534508 - 0.722462075310 191378.0871672393 0.2015765687 + 3.609128464786 671967.5819050866 0.2804534508 + 0.722462075310 191378.0871672394 0.2015765687 1.444642047961 340846.0264119025 0.2201207709 3.609972135407 650372.6728730961 0.2799468442 0.722241982161 178891.6347841976 0.2018613508 - 1.445112630146 320850.0076883700 0.2204910355 - 3.609820447871 621625.2811290812 0.2798396974 + 1.445112630146 320850.0076883701 0.2204910355 + 3.609820447871 621625.2811290814 0.2798396974 0.707000113503 60919.1343754955 0.9480037679 - 1.413600097336 108477.0505016868 1.0144601708 - 3.534500042234 201655.7450687204 1.2843361900 + 1.413600097336 108477.0505016869 1.0144601708 + 3.534500042234 201655.7450687205 1.2843361900 0.707000090820 59140.1239044818 0.9488318052 - 1.413700069213 105251.7376613531 1.0159371202 + 1.413700069213 105251.7376613532 1.0159371202 3.534400007319 196194.6389979656 1.2871945424 0.706800045727 55023.8732037409 0.9510648616 - 1.413600016231 97783.7034739864 1.0199864363 + 1.413600016231 97783.7034739865 1.0199864363 3.534199948967 183413.0263003422 1.2955890613 0.707000178584 79182.3947543498 0.6999388675 1.413600145157 140254.0416041312 0.7523151285 3.534500040210 259344.1456238154 0.9553363984 0.707000126883 76970.6231735220 0.7003526423 1.413700081204 136254.7988267626 0.7530184748 - 3.534399962973 252735.4693644657 0.9564791108 + 3.534399962973 252735.4693644658 0.9564791108 0.706800028730 71833.8486966143 0.7015129796 1.413599966472 126967.6481512143 0.7550478930 3.534199838053 237222.4722812616 0.9602529942 0.708300309543 123139.4199419856 0.4095192501 - 1.416400174477 216725.9723977948 0.4433999180 - 3.540699836992 399662.5023607597 0.5650640471 - 0.708300056502 120065.0234991490 0.4095768076 - 1.416499877141 211222.7284901144 0.4434518906 + 1.416400174477 216725.9723977949 0.4433999180 + 3.540699836992 399662.5023607598 0.5650640471 + 0.708300056502 120065.0234991491 0.4095768076 + 1.416499877141 211222.7284901145 0.4434518906 3.540999510327 391091.6453057912 0.5648873594 - 0.708099626046 112826.5894475008 0.4098021194 - 1.416299390975 198292.5220033656 0.4437453304 + 0.708099626046 112826.5894475009 0.4098021194 + 1.416299390975 198292.5220033658 0.4437453304 3.540898994768 370701.1432826929 0.5649218855 - 0.710200165816 153595.9514307799 0.3074091602 - 1.420199884025 270177.6232171148 0.3340053098 + 0.710200165816 153595.9514307798 0.3074091602 + 1.420199884025 270177.6232171149 0.3340053098 3.550199281054 500018.4888185794 0.4259923735 - 0.710599549839 150231.3066353479 0.3074072131 + 0.710599549839 150231.3066353480 0.3074072131 1.420399190829 264243.4187412180 0.3339310813 3.550898556594 491520.7938187709 0.4255975041 0.710298568641 142062.0082379582 0.3074265213 1.420298096437 250111.5667123013 0.3338663244 3.550697397305 470802.2958253669 0.4249131275 - 0.714399444812 182056.9046874220 0.2436974408 + 0.714399444812 182056.9046874221 0.2436974408 1.428298957649 320817.8541183457 0.2655017706 - 3.568198072157 597077.0640238670 0.3386915989 + 3.568198072157 597077.0640238672 0.3386915989 0.714798192533 178789.4206598334 0.2436682635 - 1.428497577810 315429.7579135465 0.2653847894 - 3.570496649485 590704.2909885985 0.3382851256 + 1.428497577810 315429.7579135467 0.2653847894 + 3.570496649485 590704.2909885987 0.3382851256 0.714396231954 170571.6448193196 0.2436118930 - 1.428195399572 302179.4668424701 0.2651841095 - 3.570294328027 573964.0326223194 0.3373633819 + 1.428195399572 302179.4668424703 0.2651841095 + 3.570294328027 573964.0326223195 0.3373633819 0.721697728183 208055.6830909888 0.2012755768 1.442397007124 367869.0199289579 0.2198025049 - 3.601895880491 688799.8052745117 0.2805437711 - 0.722695453503 205540.2752229745 0.2012582614 - 1.443194532159 364259.4469757453 0.2196959621 - 3.606293345769 686463.0114906406 0.2801769004 - 0.721491894373 198312.5063824494 0.2011724352 + 3.601895880491 688799.8052745119 0.2805437711 + 0.722695453503 205540.2752229746 0.2012582614 + 1.443194532159 364259.4469757455 0.2196959621 + 3.606293345769 686463.0114906408 0.2801769004 + 0.721491894373 198312.5063824495 0.2011724352 1.442690560781 354333.5447440718 0.2194637732 3.605789106740 677598.4199108786 0.2791736082 0.706900139124 64519.1296534737 0.9408194843 1.413800130809 115740.4549867291 0.9989490521 3.534500092811 218979.8986805308 1.2359882173 0.706900138709 66288.0975774456 0.9345301176 - 1.413800130260 119627.7495555824 0.9852022089 - 3.534500092582 230469.1636468743 1.1926074475 - 0.706900138212 68385.2977492957 0.9271313787 + 1.413800130260 119627.7495555825 0.9852022089 + 3.534500092582 230469.1636468744 1.1926074475 + 0.706900138212 68385.2977492958 0.9271313787 1.413800129602 124196.9025613928 0.9692649004 - 3.534500092299 243860.2723378172 1.1435962806 - 0.756900239821 88499.3204878055 0.6990529300 + 3.534500092299 243860.2723378174 1.1435962806 + 0.756900239821 88499.3204878056 0.6990529300 1.413800226716 149018.5114897110 0.7429425962 3.534500162984 279710.5798520815 0.9255636696 0.706900239684 85682.2004379023 0.6917663084 1.413800226074 153609.1623393299 0.7344172188 - 3.534500162886 293023.5797443885 0.8980889554 + 3.534500162886 293023.5797443887 0.8980889554 0.706900239056 88191.2983888774 0.6872152699 1.413800225304 159008.3289324219 0.7245052504 3.534500162753 308523.3144953803 0.8668438741 - 0.708300664205 129029.1915568250 0.4079079216 + 0.708300664205 129029.1915568251 0.4079079216 1.416600633075 228309.3590011577 0.4398346034 3.541000467947 425298.5220324069 0.5533095192 0.708300663977 131777.2812503234 0.4063538386 - 1.416600633292 234161.1352023873 0.4363534309 - 3.541200469745 441807.7126664314 0.5416992611 - 0.708300663701 135039.0160763235 0.4045188679 + 1.416600633292 234161.1352023874 0.4363534309 + 3.541200469745 441807.7126664315 0.5416992611 + 0.708300663701 135039.0160763236 0.4045188679 1.416500633550 241047.3287754697 0.4322775537 3.541000471905 460978.7887282631 0.5283295513 0.710301158729 160114.5371597469 0.3064942048 - 1.420801113801 282801.4706184219 0.3319774895 - 3.550800839667 527040.3924026678 0.4191413591 + 1.420801113801 282801.4706184221 0.3319774895 + 3.550800839667 527040.3924026680 0.4191413591 0.710401159834 163171.0928018421 0.3055590405 - 1.420801116687 289239.0740303576 0.3298624542 + 1.420801116687 289239.0740303578 0.3298624542 3.551000845634 544975.5054211437 0.4120143132 0.710301161155 166757.8873816636 0.3044458344 1.420601120166 296794.8159194021 0.3273779085 3.550700852857 565791.0907316385 0.4037553284 - 0.714301813431 188605.0201917199 0.2431141824 + 0.714301813431 188605.0201917200 0.2431141824 1.429101760304 333231.3696481170 0.2642336639 - 3.570001354261 622876.1316848149 0.3343961368 - 0.714401817518 191830.4502458771 0.2424906666 - 1.428901768871 339977.1811189672 0.2628166440 + 3.570001354261 622876.1316848153 0.3343961368 + 0.714401817518 191830.4502458772 0.2424906666 + 1.428901768871 339977.1811189675 0.2628166440 3.570401368352 641664.7703469995 0.3296477432 0.714401822419 195634.7008110088 0.2417489538 1.428601779190 347920.6317185040 0.2611510807 @@ -157,7 +157,7 @@ 3.605402002372 711121.4700864946 0.2776848126 0.721802605156 217296.9486892846 0.2004152456 1.443702566586 385663.6289535802 0.2179235468 - 3.606002029952 730291.9703430636 0.2742904213 + 3.606002029952 730291.9703430639 0.2742904213 0.721902616322 221201.6267751960 0.1998779186 1.443102588690 393711.1906383655 0.2167091396 - 3.604802063939 752361.7932040036 0.2702875311 + 3.604802063939 752361.7932040039 0.2702875311 diff --git a/mytest/NaMgCl_101.sel b/mytest/NaMgCl_101.sel index b7b555d4f..d2fcfa061 100644 --- a/mytest/NaMgCl_101.sel +++ b/mytest/NaMgCl_101.sel @@ -6,7 +6,7 @@ 10.204218652649 95631.1376794600 12.455539102725 72759.5536051034 15.143439694349 55250.9443435467 - 16.695864293917 47571.1168614422 + 16.695864293917 47571.1168614423 16.695864288280 47571.1168819526 16.695864287490 47571.1168890349 16.695864280403 47571.1169525416 @@ -14,26 +14,26 @@ 6.724229046556 1137228.7363405430 7.952326456055 903961.2734187314 9.348230013987 711674.7715178778 - 11.013841544369 558702.3286080036 - 13.054688253044 437946.7731160737 + 11.013841544369 558702.3286080032 + 13.054688253044 437946.7731160739 15.491147436911 342964.7422134306 18.216567647740 268736.8351145211 21.095783700730 211606.3206781818 23.123582540603 180382.8152662523 - 23.123582497234 180382.8161448453 + 23.123582497234 180382.8161448454 0.000002215556 2.5565477940 - 7.875619321683 2139080.4203827609 + 7.875619321683 2139080.4203827619 9.095375951433 1740982.9781457523 - 10.487949869976 1417068.7667752679 + 10.487949869976 1417068.7667752688 12.108542948893 1156503.1959997970 14.012745019509 942326.1831651209 - 16.228545753250 763736.7387977920 - 18.726508695873 614993.9527093983 - 21.431190448782 493209.5442241065 - 24.264208946716 395671.0413173861 - 27.169962103874 318791.8266982076 - 30.115758423279 258622.1029067723 - 33.083807828867 211531.4544968897 + 16.228545753250 763736.7387977923 + 18.726508695873 614993.9527093985 + 21.431190448782 493209.5442241068 + 24.264208946716 395671.0413173864 + 27.169962103874 318791.8266982077 + 30.115758423279 258622.1029067724 + 33.083807828867 211531.4544968898 36.064620425584 174518.4034459277 39.053115460279 145234.7312540945 42.046566616353 121891.2416191718 diff --git a/mytest/NaNH4K_ClBrSO4.out b/mytest/NaNH4K_ClBrSO4.out index 273ed1b62..a53eef529 100644 --- a/mytest/NaNH4K_ClBrSO4.out +++ b/mytest/NaNH4K_ClBrSO4.out @@ -1,3 +1,4 @@ +WARNING: Database file from DATABASE keyword is used; command line argument ignored. Input file: NaNH4K_ClBrSO4 Output file: NaNH4K_ClBrSO4.out Database file: ../database/Amm.dat diff --git a/mytest/NaOH_density.out b/mytest/NaOH_density.out index 39784766e..c0645114f 100644 --- a/mytest/NaOH_density.out +++ b/mytest/NaOH_density.out @@ -1,3 +1,4 @@ +WARNING: Database file from DATABASE keyword is used; command line argument ignored. Input file: NaOH_density Output file: NaOH_density.out Database file: ../database/phreeqc.dat diff --git a/mytest/Na_MgCl.out b/mytest/Na_MgCl.out index 26c024ad1..864fd8651 100644 --- a/mytest/Na_MgCl.out +++ b/mytest/Na_MgCl.out @@ -1,3 +1,4 @@ +WARNING: Database file from DATABASE keyword is used; command line argument ignored. Input file: Na_MgCl Output file: Na_MgCl.out Database file: ../database/phreeqc.dat @@ -1559,7 +1560,6 @@ O(0) 0.000e+00 Initial solution 26. -AARD for SC of NaCl 0.18 % for 26 samples -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -2954,7 +2954,6 @@ O(0) 0.000e+00 Initial solution 15. -AARD for SC of NaCl:MgCl2 0.83 % for 15 samples -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -4589,7 +4588,6 @@ O(0) 0.000e+00 Initial solution 27. -AARD for SC of MgCl2 0.42 % for 27 samples -----------------------------Solution composition------------------------------ Elements Molality Moles diff --git a/mytest/PR_equil_101.sel b/mytest/PR_equil_101.sel index 7478e2e81..66bc34530 100644 --- a/mytest/PR_equil_101.sel +++ b/mytest/PR_equil_101.sel @@ -1,6 +1,6 @@ Mu SC 0.000379560194 146.0078944292 - 0.000379560194 146.8312046617 + 0.000379560194 146.0078944292 0.000332720731 128.5409657102 0.000380566364 146.4636562581 0.000380566365 146.4636566087 diff --git a/mytest/PR_initial_gas_noredox_101.sel b/mytest/PR_initial_gas_noredox_101.sel index ee22ab773..5874cb88c 100644 --- a/mytest/PR_initial_gas_noredox_101.sel +++ b/mytest/PR_initial_gas_noredox_101.sel @@ -1,13 +1,13 @@ Mu SC 4.635066465994 638588.6015338075 - 4.641997021290 638135.5563394260 + 4.641997021290 638135.5563394262 4.616305300833 655037.7868681931 4.614103932351 611847.7156602101 - 4.612490319789 566932.2722224451 + 4.612490319789 566932.2722224455 4.611328212411 520580.4896699087 - 4.610509417347 473146.0489567893 + 4.610509417347 473146.0489567898 4.609947437063 425038.1739040158 4.609573492285 376710.5029808794 - 4.609333655838 328646.9888776182 + 4.609333655838 328646.9888776183 4.609186504208 281344.8073879601 4.609101035682 235296.7831695349 diff --git a/mytest/P_CO2_Na2SO4_101.sel b/mytest/P_CO2_Na2SO4_101.sel index 21b13a3e9..098158a10 100644 --- a/mytest/P_CO2_Na2SO4_101.sel +++ b/mytest/P_CO2_Na2SO4_101.sel @@ -1,23 +1,23 @@ Mu SC - 2.999977188125 425175.5985736380 - 3.002951997079 421134.9573342924 - 3.002201232106 417197.5652458548 - 3.001811380202 413451.8105760454 + 2.999977188125 425175.5985736381 + 3.002951997079 421134.9573342925 + 3.002201232106 417197.5652458549 + 3.001811380202 413451.8105760455 3.001626119799 409881.5358987752 3.001583267527 406470.1629183175 3.001650044971 403201.5783667839 - 3.001806412039 400060.3115534121 + 3.001806412039 400060.3115534123 3.002038911591 397031.5575438321 - 3.002337895751 394101.1430125076 - 3.002696101946 391255.4668809642 + 3.002337895751 394101.1430125078 + 3.002696101946 391255.4668809643 5.999974691240 632071.6030540612 - 6.007567951325 627840.4867223182 + 6.007567951325 627840.4867223185 6.006875475059 623789.9733927011 - 6.006694390260 619940.4381111347 + 6.006694390260 619940.4381111353 6.006809328404 616275.6454982391 - 6.007134233446 612776.9440854294 - 6.007623600881 609425.8968608794 - 6.008249558121 606204.8523450302 + 6.007134233446 612776.9440854290 + 6.007623600881 609425.8968608796 + 6.008249558121 606204.8523450299 6.008993370997 603097.0565147289 - 6.009841601545 600086.6172986091 + 6.009841601545 600086.6172986093 6.010784126440 597158.4143667455 diff --git a/mytest/Ruby_101.sel b/mytest/Ruby_101.sel index f8ce3c452..85630550f 100644 --- a/mytest/Ruby_101.sel +++ b/mytest/Ruby_101.sel @@ -6,76 +6,76 @@ 0.200000132605 24781.6725881915 0.8897436481 0.200000134161 20182.8319703881 0.9062510571 0.200000000000 42131.0191143932 0.9037215647 - 0.200000000000 53265.1936831903 0.9024177006 + 0.200000000000 53265.1936831904 0.9024177006 0.500000000000 178087.2436705413 0.9131832228 - 0.500000000000 155925.6675536003 0.9081268213 + 0.500000000000 155925.6675536004 0.9081268213 0.500000000000 132863.0637012067 0.9031119775 0.500000000000 108878.9338043566 0.8981542282 0.500000000000 83959.7222863246 0.8932649318 0.500000136409 58097.3311623760 0.8884515332 0.500000137714 53481.8980070673 0.9044315717 0.500000138369 51119.5215282276 0.9127229931 - 0.500000139689 46282.9118502482 0.9299541633 - 0.500000000000 97110.9974136128 0.9232281770 + 0.500000139689 46282.9118502483 0.9299541633 + 0.500000000000 97110.9974136129 0.9232281770 0.500000000000 123444.8465943408 0.9199194480 0.500000000000 94709.6872226384 0.9101013827 - 1.000000000000 325239.6912640300 0.9357011364 + 1.000000000000 325239.6912640301 0.9357011364 1.000000000000 288703.9708394521 0.9254369971 - 1.000000000000 248831.7718846418 0.9155394297 + 1.000000000000 248831.7718846419 0.9155394297 1.000000000000 205607.3933585908 0.9060065568 1.000000000000 159030.6590767232 0.8968414383 1.000000132166 109123.6045689772 0.8880445815 1.000000133141 104449.4592624217 0.9034869683 - 1.000000134121 99633.7012764525 0.9196927923 + 1.000000134121 99633.7012764526 0.9196927923 1.000000135105 94674.3758095566 0.9366934192 1.000000136093 89570.0530382275 0.9545177440 - 1.000000137086 84318.7575446502 0.9732095132 + 1.000000137086 84318.7575446503 0.9732095132 1.000000000000 127777.9082943134 0.9651463167 - 1.000000000000 173600.0715945043 0.9574166921 - 1.000000000000 221763.0419076401 0.9499842125 + 1.000000000000 173600.0715945044 0.9574166921 + 1.000000000000 221763.0419076402 0.9499842125 1.000000000000 272276.6619244544 0.9427856211 - 1.000000000000 234903.3564549562 0.9323505326 + 1.000000000000 234903.3564549563 0.9323505326 1.000000000000 184807.4414644966 0.9394618425 1.000000000000 195155.7706245232 0.9225202802 1.000000000000 152382.9243017275 0.9131960005 1.000000000000 143554.2905786177 0.9294038039 - 1.000000000000 136709.2370007039 0.9467713105 + 1.000000000000 136709.2370007040 0.9467713105 2.000000000000 549420.2583266855 0.9811966666 2.000000000000 500977.1259429642 0.9606849537 2.000000000000 441439.9307609108 0.9418612493 2.000000000000 371009.7290130634 0.9246308840 2.000000000000 290048.7334082749 0.9089462664 2.000000115882 199154.3689622078 0.8947664168 - 2.000000116955 189469.6523334035 0.9251612044 + 2.000000116955 189469.6523334036 0.9251612044 2.000000118026 179229.7580865081 0.9584160984 - 2.000000119098 168440.8850878157 0.9946437131 + 2.000000119098 168440.8850878158 0.9946437131 2.000000120169 157114.9353111415 1.0339484961 2.000000121238 145262.4544013121 1.0764910717 2.000000000000 208849.4494742377 1.0547916213 - 2.000000000000 280942.7848939537 1.0344949983 + 2.000000000000 280942.7848939538 1.0344949983 2.000000000000 361667.2722384952 1.0155476341 2.000000000000 451098.6622749849 0.9978484045 3.000000000000 700751.6858806259 1.0279462446 - 3.000000098898 275105.1901039740 0.9115507639 + 3.000000098898 275105.1901039741 0.9115507639 3.000000102661 189438.0401010527 1.2036758316 4.000000000000 797528.8729247059 1.0764198240 4.000000000000 761982.5154155545 1.0359025345 - 4.000000000000 695235.5863441849 1.0022196093 + 4.000000000000 695235.5863441853 1.0022196093 4.000000000000 599200.4372351837 0.9748818947 - 4.000000000000 477950.1012369822 0.9536149210 + 4.000000000000 477950.1012369824 0.9536149210 4.000000083741 337897.9019093018 0.9381880849 - 4.000000084072 317785.6013685240 1.0003890238 + 4.000000084072 317785.6013685241 1.0003890238 4.000000084370 295713.9392158550 1.0728307234 4.000000084634 271884.4741810100 1.1559048757 4.000000084863 246515.8021154192 1.2499842593 4.000000085057 219798.2343040838 1.3556562500 4.000000000000 283743.7102240762 1.2900642828 4.000000000000 369621.9301041643 1.2294641741 - 4.000000000000 481329.1717610101 1.1737982840 - 4.000000000000 622687.3971019955 1.1229056993 + 4.000000000000 481329.1717610102 1.1737982840 + 4.000000000000 622687.3971019958 1.1229056993 3.999900000000 589499.1831431191 1.0809061740 3.999900000000 451699.8817929410 1.1288434772 4.000000000000 379949.7748917196 1.1071545337 - 4.000000000000 334609.5096996850 1.1888438958 + 4.000000000000 334609.5096996851 1.1888438958 4.000000000000 430971.9368758673 1.0317430057 4.000000000000 525720.3949713121 1.0537075907 diff --git a/mytest/SC_Ohm1_101.sel b/mytest/SC_Ohm1_101.sel index 3cd1901a0..22f53728b 100644 --- a/mytest/SC_Ohm1_101.sel +++ b/mytest/SC_Ohm1_101.sel @@ -9,8 +9,8 @@ 1.800100154272 134522.0122757331 2.400100157494 164777.9500921716 3.000100159641 189441.7322406284 - 3.600100160995 209133.8523601201 - 4.200100161743 224461.7679294011 + 3.600100160995 209133.8523601202 + 4.200100161743 224461.7679294013 4.800100162024 236009.4269240417 5.400100161942 244323.2519219977 6.000100161562 249901.9011781386 @@ -25,12 +25,12 @@ 0.900100146353 77171.4113392711 1.200100149555 98017.9623232016 1.500100152115 117095.9946854428 - 1.800100154224 134522.0122704264 - 2.100100155973 150388.3955170302 + 1.800100154224 134522.0122704265 + 2.100100155973 150388.3955170303 2.400100157419 164777.9500877544 2.700100158605 177769.8019093849 3.000100159565 189441.7322471731 - 3.300100160574 199870.9059813554 + 3.300100160574 199870.9059813555 0.100470125484 10655.6565263405 0.125640127358 13126.5120049151 0.150840128932 15554.8780033244 @@ -39,7 +39,7 @@ 0.251840133498 24931.8660893197 0.302490135171 29461.5434095456 0.404070137844 38265.9072626583 - 0.506030139947 46778.0439073247 + 0.506030139947 46778.0439073248 0.608440141690 55038.7599537198 0.711170143181 63059.6004008349 0.814380144492 70867.6844891755 @@ -48,12 +48,12 @@ 1.231400148575 100088.7518773125 1.442600150153 113570.4605137731 1.655600151511 126328.5371432345 - 1.870500152681 138382.2213263044 + 1.870500152681 138382.2213263045 2.087200153685 149737.1020711032 2.638300155577 175203.9725601534 3.202500156722 196609.6310182117 3.780700157254 214179.4375559148 4.373800157288 228168.6223244359 - 4.982800156910 238859.4571150885 + 4.982800156910 238859.4571150886 5.609200156189 246554.0359316680 6.058700155507 250317.2974124681 diff --git a/mytest/SC_Ohm_101.sel b/mytest/SC_Ohm_101.sel index fc0066970..aa8e3116b 100644 --- a/mytest/SC_Ohm_101.sel +++ b/mytest/SC_Ohm_101.sel @@ -9,9 +9,9 @@ 0.600100142108 54376.1993202661 0.800100145102 69801.7984243117 1.000100147513 84325.8141125338 - 1.200100149551 98017.9623229482 + 1.200100149551 98017.9623229483 1.400100151314 110925.2481496738 1.600100152859 123083.3614673756 1.800100154220 134522.0122702185 2.000100155422 145267.6711412405 - 2.200100156643 155345.0547441496 + 2.200100156643 155345.0547441497 diff --git a/mytest/Tn_M_M2Cl_101.sel b/mytest/Tn_M_M2Cl_101.sel index b87007c37..69b49e8ff 100644 --- a/mytest/Tn_M_M2Cl_101.sel +++ b/mytest/Tn_M_M2Cl_101.sel @@ -2,32 +2,32 @@ 0.005000000002 2068.5052699762 0.010000000001 4102.9602244258 0.020000000001 8118.4432582330 - 0.050000000000 19912.0128965766 + 0.050000000000 19912.0128965767 0.100000000000 39037.8163957789 0.200000000000 75906.1553204265 0.500000000000 178087.2436705413 - 1.000000000000 325239.6912640300 + 1.000000000000 325239.6912640301 2.000000000000 549420.2583266855 3.000000000000 700751.6858806259 4.000000000000 797528.8729247059 5.000000000000 853383.6526788933 6.000000000000 878723.4643783389 7.000000000000 881591.0889628069 - 8.000000000000 868235.3474396096 - 9.000000000000 843511.8349274939 - 10.000000000000 811176.9874107046 + 8.000000000000 868235.3474396099 + 9.000000000000 843511.8349274942 + 10.000000000000 811176.9874107051 0.010000111363 1177.7201637397 0.020000115215 2301.7966457840 0.050000121878 5523.3578401046 0.100000127935 10609.0359444543 0.200000134161 20182.8319703881 0.250000135972 24765.3557430889 - 0.500000139689 46282.9118502482 + 0.500000139689 46282.9118502483 0.750000139309 66025.8253394780 - 1.000000137086 84318.7575446502 + 1.000000137086 84318.7575446503 1.250000133840 101310.2730384669 1.500000129973 117089.9055197655 - 1.750000125722 131722.6701478965 + 1.750000125722 131722.6701478966 2.000000121238 145262.4544013121 2.250000116625 157757.9740730330 2.500000111958 169255.5913832494 @@ -38,7 +38,7 @@ 4.500000077000 230671.0303611087 5.000000069511 239112.8738724286 5.500000062601 245429.2020269395 - 6.000000056261 249901.1881432926 + 6.000000056261 249901.1881432927 0.001000104227 146.2886029574 0.002010105672 291.7432201219 0.005020108402 718.1332673181 @@ -55,12 +55,12 @@ 1.211729676060 59448.7554000176 1.519799627669 71102.3609984999 1.519799627669 71102.3609984999 - 3.080399378439 117620.2908352503 + 3.080399378439 117620.2908352502 4.041149211875 137480.3581312029 6.304798767604 161659.4309629942 7.299448546564 163637.2502065022 10.117497828011 150072.6365010090 - 11.211297513640 140480.4877601082 + 11.211297513640 140480.4877601083 0.007530111670 624.0200492526 0.015040116296 1209.6501241766 0.015040116296 1209.6501241766 diff --git a/mytest/TonyLitharge2a.out b/mytest/TonyLitharge2a.out index 1917714ec..1c77b7978 100644 --- a/mytest/TonyLitharge2a.out +++ b/mytest/TonyLitharge2a.out @@ -14,7 +14,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES - CALCULATE_VALUES + MEAN_GAMMAS RATES END ------------------------------------ @@ -64,25 +64,25 @@ Initial solution 0. Elements Molality Moles C(4) 1.000e-03 1.000e-07 - Ca 9.959e-04 9.959e-08 Equilibrium with Calcite + Ca 9.957e-04 9.957e-08 Equilibrium with Calcite Cl 1.000e-03 1.000e-07 - O(0) 5.109e-04 5.109e-08 Equilibrium with O2(g) + O(0) 5.108e-04 5.108e-08 Equilibrium with O2(g) ----------------------------Description of solution---------------------------- - pH = 8.002 Charge balance + pH = 7.997 Charge balance pe = 4.000 Specific Conductance (µS/cm, 25°C) = 222 Density (g/cm³) = 0.99715 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89160 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.957e-03 + Ionic strength (mol/kgw) = 2.970e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 9.918e-04 + Total alkalinity (eq/kg) = 9.914e-04 Total CO2 (mol/kg) = 1.000e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = -2.200e-20 + Electrical balance (eq) = -2.241e-20 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110134e-02 @@ -92,34 +92,34 @@ Initial solution 0. Redox couple pe Eh (volts) - O(-2)/O(0) 12.6199 0.7465 + O(-2)/O(0) 12.6253 0.7469 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.080e-06 1.017e-06 -5.967 -5.993 -0.026 -4.08 - H+ 1.052e-08 9.954e-09 -7.978 -8.002 -0.024 0.00 + OH- 1.067e-06 1.004e-06 -5.972 -5.998 -0.026 -4.08 + H+ 1.065e-08 1.008e-08 -7.973 -7.997 -0.024 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(4) 1.000e-03 - HCO3- 9.593e-04 9.050e-04 -3.018 -3.043 -0.025 24.60 - CO2 2.025e-05 2.026e-05 -4.694 -4.693 0.000 34.43 - CaHCO3+ 9.500e-06 8.968e-06 -5.022 -5.047 -0.025 9.69 + HCO3- 9.655e-04 9.108e-04 -3.015 -3.041 -0.025 24.60 + CO2 2.063e-05 2.064e-05 -4.685 -4.685 0.000 34.43 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CO3-2 5.383e-06 4.264e-06 -5.269 -5.370 -0.101 -3.85 - (CO2)2 7.526e-12 7.531e-12 -11.123 -11.123 0.000 68.87 -Ca 9.959e-04 - Ca+2 9.808e-04 7.767e-04 -3.008 -3.110 -0.101 -18.07 - CaHCO3+ 9.500e-06 8.968e-06 -5.022 -5.047 -0.025 9.69 + CO3-2 5.353e-06 4.238e-06 -5.271 -5.373 -0.101 -3.85 + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + (CO2)2 7.814e-12 7.819e-12 -11.107 -11.107 0.000 68.87 +Ca 9.957e-04 + Ca+2 9.872e-04 7.814e-04 -3.006 -3.107 -0.102 -18.07 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.374e-08 1.295e-08 -7.862 -7.888 -0.026 (0) + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + CaOH+ 1.366e-08 1.287e-08 -7.865 -7.891 -0.026 (0) Cl 1.000e-03 - Cl- 1.000e-03 9.419e-04 -3.000 -3.026 -0.026 18.10 - HCl 3.220e-12 3.230e-12 -11.492 -11.491 0.001 (0) -H(0) 1.402e-27 - H2 7.010e-28 7.015e-28 -27.154 -27.154 0.000 28.61 -O(0) 5.109e-04 + Cl- 1.000e-03 9.418e-04 -3.000 -3.026 -0.026 18.10 + HCl 3.260e-12 3.270e-12 -11.487 -11.485 0.001 (0) +H(0) 1.437e-27 + H2 7.186e-28 7.191e-28 -27.144 -27.143 0.000 28.61 +O(0) 5.108e-04 O2 2.554e-04 2.556e-04 -3.593 -3.592 0.000 30.40 ------------------------------Saturation indices------------------------------- @@ -128,8 +128,8 @@ O(0) 5.109e-04 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CO2(g) -3.23 -4.69 -1.47 CO2 - H2(g) -24.05 -27.15 -3.10 H2 + CO2(g) -3.22 -4.69 -1.47 CO2 + H2(g) -24.04 -27.14 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 @@ -169,27 +169,27 @@ Surface 1. Diffuse Double Layer Surface-Complexation Model Sura - 5.356e-11 Surface + diffuse layer charge, eq + 5.750e-13 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.752e-01 psi, V - 6.821e+00 -F*psi/RT - 9.170e+02 exp(-F*psi/RT) + -1.751e-01 psi, V + 6.817e+00 -F*psi/RT + 9.131e+02 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.143e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.380e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.135e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.372e+01 (= c_DL / c_free if z is +1). Element Moles - C 2.6299e-07 - Ca 5.0014e-04 - Cl 3.7818e-08 - H 2.4032e-07 - O 1.2309e-06 + C 1.2231e-07 + Ca 5.0007e-04 + Cl 3.7938e-08 + H 9.9287e-08 + O 8.0845e-07 Sura 1.000e-03 moles @@ -244,24 +244,24 @@ Using solution 0. Elements Molality Moles C 1.000e-03 1.000e-07 - Ca 9.959e-04 9.959e-08 + Ca 9.957e-04 9.957e-08 Cl 1.000e-03 1.000e-07 ----------------------------Description of solution---------------------------- - pH = 8.002 Charge balance - pe = 12.620 Adjusted to redox equilibrium + pH = 7.997 Charge balance + pe = 12.625 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 222 Density (g/cm³) = 0.99715 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89160 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.957e-03 + Ionic strength (mol/kgw) = 2.970e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 9.918e-04 + Total alkalinity (eq/kg) = 9.914e-04 Total CO2 (mol/kg) = 1.000e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = -2.198e-20 + Electrical balance (eq) = -2.241e-20 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 Total H = 1.110134e-02 @@ -272,29 +272,29 @@ Using solution 0. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.080e-06 1.017e-06 -5.967 -5.993 -0.026 -4.08 - H+ 1.052e-08 9.954e-09 -7.978 -8.002 -0.024 0.00 + OH- 1.067e-06 1.004e-06 -5.972 -5.998 -0.026 -4.08 + H+ 1.065e-08 1.008e-08 -7.973 -7.997 -0.024 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.279 -145.278 0.000 35.46 + CH4 0.000e+00 0.000e+00 -145.270 -145.270 0.000 35.46 C(4) 1.000e-03 - HCO3- 9.593e-04 9.050e-04 -3.018 -3.043 -0.025 24.60 - CO2 2.025e-05 2.026e-05 -4.694 -4.693 0.000 34.43 - CaHCO3+ 9.500e-06 8.968e-06 -5.022 -5.047 -0.025 9.69 + HCO3- 9.655e-04 9.108e-04 -3.015 -3.041 -0.025 24.60 + CO2 2.063e-05 2.064e-05 -4.685 -4.685 0.000 34.43 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CO3-2 5.383e-06 4.264e-06 -5.269 -5.370 -0.101 -3.85 - (CO2)2 7.526e-12 7.531e-12 -11.123 -11.123 0.000 68.87 -Ca 9.959e-04 - Ca+2 9.808e-04 7.767e-04 -3.008 -3.110 -0.101 -18.07 - CaHCO3+ 9.500e-06 8.968e-06 -5.022 -5.047 -0.025 9.69 + CO3-2 5.353e-06 4.238e-06 -5.271 -5.373 -0.101 -3.85 + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + (CO2)2 7.814e-12 7.819e-12 -11.107 -11.107 0.000 68.87 +Ca 9.957e-04 + Ca+2 9.872e-04 7.814e-04 -3.006 -3.107 -0.102 -18.07 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.374e-08 1.295e-08 -7.862 -7.888 -0.026 (0) + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + CaOH+ 1.366e-08 1.287e-08 -7.865 -7.891 -0.026 (0) Cl 1.000e-03 - Cl- 1.000e-03 9.419e-04 -3.000 -3.026 -0.026 18.10 - HCl 3.220e-12 3.230e-12 -11.492 -11.491 0.001 (0) + Cl- 1.000e-03 9.418e-04 -3.000 -3.026 -0.026 18.10 + HCl 3.260e-12 3.270e-12 -11.487 -11.485 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 -O(0) 5.109e-04 +O(0) 5.108e-04 O2 2.554e-04 2.556e-04 -3.593 -3.592 0.000 30.40 ------------------------------Saturation indices------------------------------- @@ -303,8 +303,8 @@ O(0) 5.109e-04 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -142.48 -145.28 -2.80 CH4 - CO2(g) -3.23 -4.69 -1.47 CO2 + CH4(g) -142.47 -145.27 -2.80 CH4 + CO2(g) -3.22 -4.69 -1.47 CO2 H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O O2(g) -0.70 -3.59 -2.89 O2 @@ -321,7 +321,7 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 0.000e+00 1.073e-12 1.073e-12 +Calcite 0.00 -8.48 -8.48 0.000e+00 1.657e-14 1.657e-14 Cerussite Element not present. 0.000e+00 0.000e+00 Hydrocerussite Element not present. 0.000e+00 0.000e+00 Litharge Element not present. 0.000e+00 0.000e+00 @@ -331,27 +331,27 @@ Litharge Element not present. 0.000e+00 0.000e+00 Diffuse Double Layer Surface-Complexation Model Sura - -5.972e-16 Surface + diffuse layer charge, eq + -1.588e-15 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.752e-01 psi, V - 6.821e+00 -F*psi/RT - 9.169e+02 exp(-F*psi/RT) + -1.751e-01 psi, V + 6.817e+00 -F*psi/RT + 9.131e+02 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.143e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.380e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.135e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.372e+01 (= c_DL / c_free if z is +1). Element Moles - C 2.6300e-07 - Ca 5.0014e-04 - Cl 3.7821e-08 - H 2.4033e-07 - O 1.2309e-06 + C 1.2231e-07 + Ca 5.0007e-04 + Cl 3.7938e-08 + H 9.9287e-08 + O 8.0845e-07 Sura 1.000e-03 moles @@ -364,26 +364,26 @@ Sura Elements Molality Moles - C 9.999e-04 9.999e-08 - Ca 9.961e-04 9.961e-08 + C 1.000e-03 1.000e-07 + Ca 9.957e-04 9.957e-08 Cl 1.000e-03 1.000e-07 ----------------------------Description of solution---------------------------- - pH = 8.002 Charge balance - pe = 12.620 Adjusted to redox equilibrium + pH = 7.997 Charge balance + pe = 12.625 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 222 Density (g/cm³) = 0.99715 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89160 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.958e-03 + Ionic strength (mol/kgw) = 2.970e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 9.917e-04 - Total CO2 (mol/kg) = 9.999e-04 + Total alkalinity (eq/kg) = 9.914e-04 + Total CO2 (mol/kg) = 1.000e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.356e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.01 + Electrical balance (eq) = 5.750e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 1 (34 overall) Total H = 1.110134e-02 Total O = 5.550971e-03 @@ -393,29 +393,29 @@ Sura Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.080e-06 1.017e-06 -5.967 -5.993 -0.026 -4.08 - H+ 1.052e-08 9.955e-09 -7.978 -8.002 -0.024 0.00 + OH- 1.067e-06 1.004e-06 -5.972 -5.998 -0.026 -4.08 + H+ 1.065e-08 1.008e-08 -7.973 -7.997 -0.024 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.279 -145.278 0.000 35.46 -C(4) 9.999e-04 - HCO3- 9.592e-04 9.050e-04 -3.018 -3.043 -0.025 24.60 - CO2 2.025e-05 2.026e-05 -4.694 -4.693 0.000 34.43 - CaHCO3+ 9.502e-06 8.969e-06 -5.022 -5.047 -0.025 9.69 + CH4 0.000e+00 0.000e+00 -145.270 -145.270 0.000 35.46 +C(4) 1.000e-03 + HCO3- 9.655e-04 9.108e-04 -3.015 -3.041 -0.025 24.60 + CO2 2.063e-05 2.064e-05 -4.685 -4.685 0.000 34.43 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CO3-2 5.382e-06 4.263e-06 -5.269 -5.370 -0.101 -3.85 - (CO2)2 7.527e-12 7.532e-12 -11.123 -11.123 0.000 68.87 -Ca 9.961e-04 - Ca+2 9.810e-04 7.768e-04 -3.008 -3.110 -0.101 -18.07 - CaHCO3+ 9.502e-06 8.969e-06 -5.022 -5.047 -0.025 9.69 + CO3-2 5.353e-06 4.238e-06 -5.271 -5.373 -0.101 -3.85 + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + (CO2)2 7.814e-12 7.819e-12 -11.107 -11.107 0.000 68.87 +Ca 9.957e-04 + Ca+2 9.872e-04 7.814e-04 -3.006 -3.107 -0.102 -18.07 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.374e-08 1.295e-08 -7.862 -7.888 -0.026 (0) + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + CaOH+ 1.366e-08 1.287e-08 -7.865 -7.891 -0.026 (0) Cl 1.000e-03 - Cl- 1.000e-03 9.419e-04 -3.000 -3.026 -0.026 18.10 - HCl 3.221e-12 3.230e-12 -11.492 -11.491 0.001 (0) + Cl- 1.000e-03 9.418e-04 -3.000 -3.026 -0.026 18.10 + HCl 3.260e-12 3.270e-12 -11.487 -11.485 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 -O(0) 5.109e-04 +O(0) 5.108e-04 O2 2.554e-04 2.556e-04 -3.593 -3.592 0.000 30.40 ------------------------------Saturation indices------------------------------- @@ -424,8 +424,8 @@ O(0) 5.109e-04 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -142.48 -145.28 -2.80 CH4 - CO2(g) -3.23 -4.69 -1.47 CO2 + CH4(g) -142.47 -145.27 -2.80 CH4 + CO2(g) -3.22 -4.69 -1.47 CO2 H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O O2(g) -0.70 -3.59 -2.89 O2 @@ -442,7 +442,7 @@ Using pure phase assemblage 2. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 0.000e+00 1.073e-12 1.073e-12 +Calcite 0.00 -8.48 -8.48 0.000e+00 1.657e-14 1.657e-14 Cerussite Element not present. 0.000e+00 0.000e+00 Hydrocerussite Element not present. 0.000e+00 0.000e+00 Litharge Element not present. 0.000e+00 0.000e+00 @@ -452,27 +452,27 @@ Litharge Element not present. 0.000e+00 0.000e+00 Diffuse Double Layer Surface-Complexation Model Sura - -5.972e-16 Surface + diffuse layer charge, eq + -1.588e-15 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.752e-01 psi, V - 6.821e+00 -F*psi/RT - 9.169e+02 exp(-F*psi/RT) + -1.751e-01 psi, V + 6.817e+00 -F*psi/RT + 9.131e+02 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.143e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.380e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.135e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.372e+01 (= c_DL / c_free if z is +1). Element Moles - C 2.6300e-07 - Ca 5.0014e-04 - Cl 3.7821e-08 - H 2.4033e-07 - O 1.2309e-06 + C 1.2231e-07 + Ca 5.0007e-04 + Cl 3.7938e-08 + H 9.9287e-08 + O 8.0845e-07 Sura 1.000e-03 moles @@ -485,26 +485,26 @@ Sura Elements Molality Moles - C 9.999e-04 9.999e-08 - Ca 9.961e-04 9.961e-08 + C 1.000e-03 1.000e-07 + Ca 9.957e-04 9.957e-08 Cl 1.000e-03 1.000e-07 ----------------------------Description of solution---------------------------- - pH = 8.002 Charge balance - pe = 12.620 Adjusted to redox equilibrium + pH = 7.997 Charge balance + pe = 12.625 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 222 Density (g/cm³) = 0.99715 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89160 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.958e-03 + Ionic strength (mol/kgw) = 2.970e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 9.917e-04 - Total CO2 (mol/kg) = 9.999e-04 + Total alkalinity (eq/kg) = 9.914e-04 + Total CO2 (mol/kg) = 1.000e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.356e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.01 + Electrical balance (eq) = 5.750e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 1 (53 overall) Total H = 1.110134e-02 Total O = 5.550971e-03 @@ -514,29 +514,29 @@ Sura Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.080e-06 1.017e-06 -5.967 -5.993 -0.026 -4.08 - H+ 1.052e-08 9.955e-09 -7.978 -8.002 -0.024 0.00 + OH- 1.067e-06 1.004e-06 -5.972 -5.998 -0.026 -4.08 + H+ 1.065e-08 1.008e-08 -7.973 -7.997 -0.024 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.279 -145.278 0.000 35.46 -C(4) 9.999e-04 - HCO3- 9.592e-04 9.050e-04 -3.018 -3.043 -0.025 24.60 - CO2 2.025e-05 2.026e-05 -4.694 -4.693 0.000 34.43 - CaHCO3+ 9.502e-06 8.969e-06 -5.022 -5.047 -0.025 9.69 + CH4 0.000e+00 0.000e+00 -145.270 -145.270 0.000 35.46 +C(4) 1.000e-03 + HCO3- 9.655e-04 9.108e-04 -3.015 -3.041 -0.025 24.60 + CO2 2.063e-05 2.064e-05 -4.685 -4.685 0.000 34.43 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CO3-2 5.382e-06 4.263e-06 -5.269 -5.370 -0.101 -3.85 - (CO2)2 7.527e-12 7.532e-12 -11.123 -11.123 0.000 68.87 -Ca 9.961e-04 - Ca+2 9.810e-04 7.768e-04 -3.008 -3.110 -0.101 -18.07 - CaHCO3+ 9.502e-06 8.969e-06 -5.022 -5.047 -0.025 9.69 + CO3-2 5.353e-06 4.238e-06 -5.271 -5.373 -0.101 -3.85 + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + (CO2)2 7.814e-12 7.819e-12 -11.107 -11.107 0.000 68.87 +Ca 9.957e-04 + Ca+2 9.872e-04 7.814e-04 -3.006 -3.107 -0.102 -18.07 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.374e-08 1.295e-08 -7.862 -7.888 -0.026 (0) + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + CaOH+ 1.366e-08 1.287e-08 -7.865 -7.891 -0.026 (0) Cl 1.000e-03 - Cl- 1.000e-03 9.419e-04 -3.000 -3.026 -0.026 18.10 - HCl 3.221e-12 3.230e-12 -11.492 -11.491 0.001 (0) + Cl- 1.000e-03 9.418e-04 -3.000 -3.026 -0.026 18.10 + HCl 3.260e-12 3.270e-12 -11.487 -11.485 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 -O(0) 5.109e-04 +O(0) 5.108e-04 O2 2.554e-04 2.556e-04 -3.593 -3.592 0.000 30.40 ------------------------------Saturation indices------------------------------- @@ -545,8 +545,8 @@ O(0) 5.109e-04 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -142.48 -145.28 -2.80 CH4 - CO2(g) -3.23 -4.69 -1.47 CO2 + CH4(g) -142.47 -145.27 -2.80 CH4 + CO2(g) -3.22 -4.69 -1.47 CO2 H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O O2(g) -0.70 -3.59 -2.89 O2 @@ -563,7 +563,7 @@ Using pure phase assemblage 3. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 0.000e+00 1.073e-12 1.073e-12 +Calcite 0.00 -8.48 -8.48 0.000e+00 1.657e-14 1.657e-14 Cerussite Element not present. 0.000e+00 0.000e+00 Hydrocerussite Element not present. 0.000e+00 0.000e+00 Litharge Element not present. 0.000e+00 0.000e+00 @@ -573,27 +573,27 @@ Litharge Element not present. 0.000e+00 0.000e+00 Diffuse Double Layer Surface-Complexation Model Sura - -5.972e-16 Surface + diffuse layer charge, eq + -1.588e-15 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.752e-01 psi, V - 6.821e+00 -F*psi/RT - 9.169e+02 exp(-F*psi/RT) + -1.751e-01 psi, V + 6.817e+00 -F*psi/RT + 9.131e+02 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.143e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.380e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.135e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.372e+01 (= c_DL / c_free if z is +1). Element Moles - C 2.6300e-07 - Ca 5.0014e-04 - Cl 3.7821e-08 - H 2.4033e-07 - O 1.2309e-06 + C 1.2231e-07 + Ca 5.0007e-04 + Cl 3.7938e-08 + H 9.9287e-08 + O 8.0845e-07 Sura 1.000e-03 moles @@ -606,26 +606,26 @@ Sura Elements Molality Moles - C 9.999e-04 9.999e-08 - Ca 9.961e-04 9.961e-08 + C 1.000e-03 1.000e-07 + Ca 9.957e-04 9.957e-08 Cl 1.000e-03 1.000e-07 ----------------------------Description of solution---------------------------- - pH = 8.002 Charge balance - pe = 12.620 Adjusted to redox equilibrium + pH = 7.997 Charge balance + pe = 12.625 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 222 Density (g/cm³) = 0.99715 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89160 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.958e-03 + Ionic strength (mol/kgw) = 2.970e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 9.917e-04 - Total CO2 (mol/kg) = 9.999e-04 + Total alkalinity (eq/kg) = 9.914e-04 + Total CO2 (mol/kg) = 1.000e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.356e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.01 + Electrical balance (eq) = 5.750e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 1 (72 overall) Total H = 1.110134e-02 Total O = 5.550971e-03 @@ -635,29 +635,29 @@ Sura Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.080e-06 1.017e-06 -5.967 -5.993 -0.026 -4.08 - H+ 1.052e-08 9.955e-09 -7.978 -8.002 -0.024 0.00 + OH- 1.067e-06 1.004e-06 -5.972 -5.998 -0.026 -4.08 + H+ 1.065e-08 1.008e-08 -7.973 -7.997 -0.024 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.279 -145.278 0.000 35.46 -C(4) 9.999e-04 - HCO3- 9.592e-04 9.050e-04 -3.018 -3.043 -0.025 24.60 - CO2 2.025e-05 2.026e-05 -4.694 -4.693 0.000 34.43 - CaHCO3+ 9.502e-06 8.969e-06 -5.022 -5.047 -0.025 9.69 + CH4 0.000e+00 0.000e+00 -145.270 -145.270 0.000 35.46 +C(4) 1.000e-03 + HCO3- 9.655e-04 9.108e-04 -3.015 -3.041 -0.025 24.60 + CO2 2.063e-05 2.064e-05 -4.685 -4.685 0.000 34.43 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CO3-2 5.382e-06 4.263e-06 -5.269 -5.370 -0.101 -3.85 - (CO2)2 7.527e-12 7.532e-12 -11.123 -11.123 0.000 68.87 -Ca 9.961e-04 - Ca+2 9.810e-04 7.768e-04 -3.008 -3.110 -0.101 -18.07 - CaHCO3+ 9.502e-06 8.969e-06 -5.022 -5.047 -0.025 9.69 + CO3-2 5.353e-06 4.238e-06 -5.271 -5.373 -0.101 -3.85 + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + (CO2)2 7.814e-12 7.819e-12 -11.107 -11.107 0.000 68.87 +Ca 9.957e-04 + Ca+2 9.872e-04 7.814e-04 -3.006 -3.107 -0.102 -18.07 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.374e-08 1.295e-08 -7.862 -7.888 -0.026 (0) + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + CaOH+ 1.366e-08 1.287e-08 -7.865 -7.891 -0.026 (0) Cl 1.000e-03 - Cl- 1.000e-03 9.419e-04 -3.000 -3.026 -0.026 18.10 - HCl 3.221e-12 3.230e-12 -11.492 -11.491 0.001 (0) + Cl- 1.000e-03 9.418e-04 -3.000 -3.026 -0.026 18.10 + HCl 3.260e-12 3.270e-12 -11.487 -11.485 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 -O(0) 5.109e-04 +O(0) 5.108e-04 O2 2.554e-04 2.556e-04 -3.593 -3.592 0.000 30.40 ------------------------------Saturation indices------------------------------- @@ -666,8 +666,8 @@ O(0) 5.109e-04 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -142.48 -145.28 -2.80 CH4 - CO2(g) -3.23 -4.69 -1.47 CO2 + CH4(g) -142.47 -145.27 -2.80 CH4 + CO2(g) -3.22 -4.69 -1.47 CO2 H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O O2(g) -0.70 -3.59 -2.89 O2 @@ -684,7 +684,7 @@ Using pure phase assemblage 4. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 0.000e+00 1.073e-12 1.073e-12 +Calcite 0.00 -8.48 -8.48 0.000e+00 1.657e-14 1.657e-14 Cerussite Element not present. 0.000e+00 0.000e+00 Hydrocerussite Element not present. 0.000e+00 0.000e+00 Litharge Element not present. 0.000e+00 0.000e+00 @@ -694,27 +694,27 @@ Litharge Element not present. 0.000e+00 0.000e+00 Diffuse Double Layer Surface-Complexation Model Sura - -5.972e-16 Surface + diffuse layer charge, eq + -1.588e-15 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.752e-01 psi, V - 6.821e+00 -F*psi/RT - 9.169e+02 exp(-F*psi/RT) + -1.751e-01 psi, V + 6.817e+00 -F*psi/RT + 9.131e+02 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.143e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.380e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.135e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.372e+01 (= c_DL / c_free if z is +1). Element Moles - C 2.6300e-07 - Ca 5.0014e-04 - Cl 3.7821e-08 - H 2.4033e-07 - O 1.2309e-06 + C 1.2231e-07 + Ca 5.0007e-04 + Cl 3.7938e-08 + H 9.9287e-08 + O 8.0845e-07 Sura 1.000e-03 moles @@ -727,26 +727,26 @@ Sura Elements Molality Moles - C 9.999e-04 9.999e-08 - Ca 9.961e-04 9.961e-08 + C 1.000e-03 1.000e-07 + Ca 9.957e-04 9.957e-08 Cl 1.000e-03 1.000e-07 ----------------------------Description of solution---------------------------- - pH = 8.002 Charge balance - pe = 12.620 Adjusted to redox equilibrium + pH = 7.997 Charge balance + pe = 12.625 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 222 Density (g/cm³) = 0.99715 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89160 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.958e-03 + Ionic strength (mol/kgw) = 2.970e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 9.917e-04 - Total CO2 (mol/kg) = 9.999e-04 + Total alkalinity (eq/kg) = 9.914e-04 + Total CO2 (mol/kg) = 1.000e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.356e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.01 + Electrical balance (eq) = 5.750e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 1 (91 overall) Total H = 1.110134e-02 Total O = 5.550971e-03 @@ -756,29 +756,29 @@ Sura Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.080e-06 1.017e-06 -5.967 -5.993 -0.026 -4.08 - H+ 1.052e-08 9.955e-09 -7.978 -8.002 -0.024 0.00 + OH- 1.067e-06 1.004e-06 -5.972 -5.998 -0.026 -4.08 + H+ 1.065e-08 1.008e-08 -7.973 -7.997 -0.024 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.279 -145.278 0.000 35.46 -C(4) 9.999e-04 - HCO3- 9.592e-04 9.050e-04 -3.018 -3.043 -0.025 24.60 - CO2 2.025e-05 2.026e-05 -4.694 -4.693 0.000 34.43 - CaHCO3+ 9.502e-06 8.969e-06 -5.022 -5.047 -0.025 9.69 + CH4 0.000e+00 0.000e+00 -145.270 -145.270 0.000 35.46 +C(4) 1.000e-03 + HCO3- 9.655e-04 9.108e-04 -3.015 -3.041 -0.025 24.60 + CO2 2.063e-05 2.064e-05 -4.685 -4.685 0.000 34.43 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CO3-2 5.382e-06 4.263e-06 -5.269 -5.370 -0.101 -3.85 - (CO2)2 7.527e-12 7.532e-12 -11.123 -11.123 0.000 68.87 -Ca 9.961e-04 - Ca+2 9.810e-04 7.768e-04 -3.008 -3.110 -0.101 -18.07 - CaHCO3+ 9.502e-06 8.969e-06 -5.022 -5.047 -0.025 9.69 + CO3-2 5.353e-06 4.238e-06 -5.271 -5.373 -0.101 -3.85 + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + (CO2)2 7.814e-12 7.819e-12 -11.107 -11.107 0.000 68.87 +Ca 9.957e-04 + Ca+2 9.872e-04 7.814e-04 -3.006 -3.107 -0.102 -18.07 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.374e-08 1.295e-08 -7.862 -7.888 -0.026 (0) + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + CaOH+ 1.366e-08 1.287e-08 -7.865 -7.891 -0.026 (0) Cl 1.000e-03 - Cl- 1.000e-03 9.419e-04 -3.000 -3.026 -0.026 18.10 - HCl 3.221e-12 3.230e-12 -11.492 -11.491 0.001 (0) + Cl- 1.000e-03 9.418e-04 -3.000 -3.026 -0.026 18.10 + HCl 3.260e-12 3.270e-12 -11.487 -11.485 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 -O(0) 5.109e-04 +O(0) 5.108e-04 O2 2.554e-04 2.556e-04 -3.593 -3.592 0.000 30.40 ------------------------------Saturation indices------------------------------- @@ -787,8 +787,8 @@ O(0) 5.109e-04 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -142.48 -145.28 -2.80 CH4 - CO2(g) -3.23 -4.69 -1.47 CO2 + CH4(g) -142.47 -145.27 -2.80 CH4 + CO2(g) -3.22 -4.69 -1.47 CO2 H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O O2(g) -0.70 -3.59 -2.89 O2 @@ -805,7 +805,7 @@ Using pure phase assemblage 5. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 0.000e+00 1.073e-12 1.073e-12 +Calcite 0.00 -8.48 -8.48 0.000e+00 1.657e-14 1.657e-14 Cerussite Element not present. 0.000e+00 0.000e+00 Hydrocerussite Element not present. 0.000e+00 0.000e+00 Litharge Element not present. 0.000e+00 0.000e+00 @@ -815,27 +815,27 @@ Litharge Element not present. 0.000e+00 0.000e+00 Diffuse Double Layer Surface-Complexation Model Sura - -5.972e-16 Surface + diffuse layer charge, eq + -1.588e-15 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.752e-01 psi, V - 6.821e+00 -F*psi/RT - 9.169e+02 exp(-F*psi/RT) + -1.751e-01 psi, V + 6.817e+00 -F*psi/RT + 9.131e+02 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.143e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.380e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.135e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.372e+01 (= c_DL / c_free if z is +1). Element Moles - C 2.6300e-07 - Ca 5.0014e-04 - Cl 3.7821e-08 - H 2.4033e-07 - O 1.2309e-06 + C 1.2231e-07 + Ca 5.0007e-04 + Cl 3.7938e-08 + H 9.9287e-08 + O 8.0845e-07 Sura 1.000e-03 moles @@ -848,26 +848,26 @@ Sura Elements Molality Moles - C 9.999e-04 9.999e-08 - Ca 9.961e-04 9.961e-08 + C 1.000e-03 1.000e-07 + Ca 9.957e-04 9.957e-08 Cl 1.000e-03 1.000e-07 ----------------------------Description of solution---------------------------- - pH = 8.002 Charge balance - pe = 12.620 Adjusted to redox equilibrium + pH = 7.997 Charge balance + pe = 12.625 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 222 Density (g/cm³) = 0.99715 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89160 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.958e-03 + Ionic strength (mol/kgw) = 2.970e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 9.917e-04 - Total CO2 (mol/kg) = 9.999e-04 + Total alkalinity (eq/kg) = 9.914e-04 + Total CO2 (mol/kg) = 1.000e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.356e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.01 + Electrical balance (eq) = 5.750e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 1 (110 overall) Total H = 1.110134e-02 Total O = 5.550971e-03 @@ -877,29 +877,29 @@ Sura Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.080e-06 1.017e-06 -5.967 -5.993 -0.026 -4.08 - H+ 1.052e-08 9.955e-09 -7.978 -8.002 -0.024 0.00 + OH- 1.067e-06 1.004e-06 -5.972 -5.998 -0.026 -4.08 + H+ 1.065e-08 1.008e-08 -7.973 -7.997 -0.024 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.279 -145.278 0.000 35.46 -C(4) 9.999e-04 - HCO3- 9.592e-04 9.050e-04 -3.018 -3.043 -0.025 24.60 - CO2 2.025e-05 2.026e-05 -4.694 -4.693 0.000 34.43 - CaHCO3+ 9.502e-06 8.969e-06 -5.022 -5.047 -0.025 9.69 + CH4 0.000e+00 0.000e+00 -145.270 -145.270 0.000 35.46 +C(4) 1.000e-03 + HCO3- 9.655e-04 9.108e-04 -3.015 -3.041 -0.025 24.60 + CO2 2.063e-05 2.064e-05 -4.685 -4.685 0.000 34.43 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CO3-2 5.382e-06 4.263e-06 -5.269 -5.370 -0.101 -3.85 - (CO2)2 7.527e-12 7.532e-12 -11.123 -11.123 0.000 68.87 -Ca 9.961e-04 - Ca+2 9.810e-04 7.768e-04 -3.008 -3.110 -0.101 -18.07 - CaHCO3+ 9.502e-06 8.969e-06 -5.022 -5.047 -0.025 9.69 + CO3-2 5.353e-06 4.238e-06 -5.271 -5.373 -0.101 -3.85 + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + (CO2)2 7.814e-12 7.819e-12 -11.107 -11.107 0.000 68.87 +Ca 9.957e-04 + Ca+2 9.872e-04 7.814e-04 -3.006 -3.107 -0.102 -18.07 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.374e-08 1.295e-08 -7.862 -7.888 -0.026 (0) + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + CaOH+ 1.366e-08 1.287e-08 -7.865 -7.891 -0.026 (0) Cl 1.000e-03 - Cl- 1.000e-03 9.419e-04 -3.000 -3.026 -0.026 18.10 - HCl 3.221e-12 3.230e-12 -11.492 -11.491 0.001 (0) + Cl- 1.000e-03 9.418e-04 -3.000 -3.026 -0.026 18.10 + HCl 3.260e-12 3.270e-12 -11.487 -11.485 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 -O(0) 5.109e-04 +O(0) 5.108e-04 O2 2.554e-04 2.556e-04 -3.593 -3.592 0.000 30.40 ------------------------------Saturation indices------------------------------- @@ -908,8 +908,8 @@ O(0) 5.109e-04 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -142.48 -145.28 -2.80 CH4 - CO2(g) -3.23 -4.69 -1.47 CO2 + CH4(g) -142.47 -145.27 -2.80 CH4 + CO2(g) -3.22 -4.69 -1.47 CO2 H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O O2(g) -0.70 -3.59 -2.89 O2 @@ -926,7 +926,7 @@ Using pure phase assemblage 6. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 0.000e+00 1.073e-12 1.073e-12 +Calcite 0.00 -8.48 -8.48 0.000e+00 1.657e-14 1.657e-14 Cerussite Element not present. 0.000e+00 0.000e+00 Hydrocerussite Element not present. 0.000e+00 0.000e+00 Litharge Element not present. 0.000e+00 0.000e+00 @@ -936,27 +936,27 @@ Litharge Element not present. 0.000e+00 0.000e+00 Diffuse Double Layer Surface-Complexation Model Sura - -5.972e-16 Surface + diffuse layer charge, eq + -1.588e-15 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.752e-01 psi, V - 6.821e+00 -F*psi/RT - 9.169e+02 exp(-F*psi/RT) + -1.751e-01 psi, V + 6.817e+00 -F*psi/RT + 9.131e+02 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.143e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.380e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.135e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.372e+01 (= c_DL / c_free if z is +1). Element Moles - C 2.6300e-07 - Ca 5.0014e-04 - Cl 3.7821e-08 - H 2.4033e-07 - O 1.2309e-06 + C 1.2231e-07 + Ca 5.0007e-04 + Cl 3.7938e-08 + H 9.9287e-08 + O 8.0845e-07 Sura 1.000e-03 moles @@ -969,26 +969,26 @@ Sura Elements Molality Moles - C 9.999e-04 9.999e-08 - Ca 9.961e-04 9.961e-08 + C 1.000e-03 1.000e-07 + Ca 9.957e-04 9.957e-08 Cl 1.000e-03 1.000e-07 ----------------------------Description of solution---------------------------- - pH = 8.002 Charge balance - pe = 12.620 Adjusted to redox equilibrium + pH = 7.997 Charge balance + pe = 12.625 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 222 Density (g/cm³) = 0.99715 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89160 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.958e-03 + Ionic strength (mol/kgw) = 2.970e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 9.917e-04 - Total CO2 (mol/kg) = 9.999e-04 + Total alkalinity (eq/kg) = 9.914e-04 + Total CO2 (mol/kg) = 1.000e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.356e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.01 + Electrical balance (eq) = 5.750e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 1 (129 overall) Total H = 1.110134e-02 Total O = 5.550971e-03 @@ -998,29 +998,29 @@ Sura Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.080e-06 1.017e-06 -5.967 -5.993 -0.026 -4.08 - H+ 1.052e-08 9.955e-09 -7.978 -8.002 -0.024 0.00 + OH- 1.067e-06 1.004e-06 -5.972 -5.998 -0.026 -4.08 + H+ 1.065e-08 1.008e-08 -7.973 -7.997 -0.024 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.279 -145.278 0.000 35.46 -C(4) 9.999e-04 - HCO3- 9.592e-04 9.050e-04 -3.018 -3.043 -0.025 24.60 - CO2 2.025e-05 2.026e-05 -4.694 -4.693 0.000 34.43 - CaHCO3+ 9.502e-06 8.969e-06 -5.022 -5.047 -0.025 9.69 + CH4 0.000e+00 0.000e+00 -145.270 -145.270 0.000 35.46 +C(4) 1.000e-03 + HCO3- 9.655e-04 9.108e-04 -3.015 -3.041 -0.025 24.60 + CO2 2.063e-05 2.064e-05 -4.685 -4.685 0.000 34.43 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CO3-2 5.382e-06 4.263e-06 -5.269 -5.370 -0.101 -3.85 - (CO2)2 7.527e-12 7.532e-12 -11.123 -11.123 0.000 68.87 -Ca 9.961e-04 - Ca+2 9.810e-04 7.768e-04 -3.008 -3.110 -0.101 -18.07 - CaHCO3+ 9.502e-06 8.969e-06 -5.022 -5.047 -0.025 9.69 + CO3-2 5.353e-06 4.238e-06 -5.271 -5.373 -0.101 -3.85 + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + (CO2)2 7.814e-12 7.819e-12 -11.107 -11.107 0.000 68.87 +Ca 9.957e-04 + Ca+2 9.872e-04 7.814e-04 -3.006 -3.107 -0.102 -18.07 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.374e-08 1.295e-08 -7.862 -7.888 -0.026 (0) + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + CaOH+ 1.366e-08 1.287e-08 -7.865 -7.891 -0.026 (0) Cl 1.000e-03 - Cl- 1.000e-03 9.419e-04 -3.000 -3.026 -0.026 18.10 - HCl 3.221e-12 3.230e-12 -11.492 -11.491 0.001 (0) + Cl- 1.000e-03 9.418e-04 -3.000 -3.026 -0.026 18.10 + HCl 3.260e-12 3.270e-12 -11.487 -11.485 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 -O(0) 5.109e-04 +O(0) 5.108e-04 O2 2.554e-04 2.556e-04 -3.593 -3.592 0.000 30.40 ------------------------------Saturation indices------------------------------- @@ -1029,8 +1029,8 @@ O(0) 5.109e-04 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -142.48 -145.28 -2.80 CH4 - CO2(g) -3.23 -4.69 -1.47 CO2 + CH4(g) -142.47 -145.27 -2.80 CH4 + CO2(g) -3.22 -4.69 -1.47 CO2 H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O O2(g) -0.70 -3.59 -2.89 O2 @@ -1047,7 +1047,7 @@ Using pure phase assemblage 7. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 0.000e+00 1.073e-12 1.073e-12 +Calcite 0.00 -8.48 -8.48 0.000e+00 1.657e-14 1.657e-14 Cerussite Element not present. 0.000e+00 0.000e+00 Hydrocerussite Element not present. 0.000e+00 0.000e+00 Litharge Element not present. 0.000e+00 0.000e+00 @@ -1057,27 +1057,27 @@ Litharge Element not present. 0.000e+00 0.000e+00 Diffuse Double Layer Surface-Complexation Model Sura - -5.972e-16 Surface + diffuse layer charge, eq + -1.588e-15 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.752e-01 psi, V - 6.821e+00 -F*psi/RT - 9.169e+02 exp(-F*psi/RT) + -1.751e-01 psi, V + 6.817e+00 -F*psi/RT + 9.131e+02 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.143e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.380e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.135e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.372e+01 (= c_DL / c_free if z is +1). Element Moles - C 2.6300e-07 - Ca 5.0014e-04 - Cl 3.7821e-08 - H 2.4033e-07 - O 1.2309e-06 + C 1.2231e-07 + Ca 5.0007e-04 + Cl 3.7938e-08 + H 9.9287e-08 + O 8.0845e-07 Sura 1.000e-03 moles @@ -1090,26 +1090,26 @@ Sura Elements Molality Moles - C 9.999e-04 9.999e-08 - Ca 9.961e-04 9.961e-08 + C 1.000e-03 1.000e-07 + Ca 9.957e-04 9.957e-08 Cl 1.000e-03 1.000e-07 ----------------------------Description of solution---------------------------- - pH = 8.002 Charge balance - pe = 12.620 Adjusted to redox equilibrium + pH = 7.997 Charge balance + pe = 12.625 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 222 Density (g/cm³) = 0.99715 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89160 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.958e-03 + Ionic strength (mol/kgw) = 2.970e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 9.917e-04 - Total CO2 (mol/kg) = 9.999e-04 + Total alkalinity (eq/kg) = 9.914e-04 + Total CO2 (mol/kg) = 1.000e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.356e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.01 + Electrical balance (eq) = 5.750e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 1 (148 overall) Total H = 1.110134e-02 Total O = 5.550971e-03 @@ -1119,29 +1119,29 @@ Sura Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.080e-06 1.017e-06 -5.967 -5.993 -0.026 -4.08 - H+ 1.052e-08 9.955e-09 -7.978 -8.002 -0.024 0.00 + OH- 1.067e-06 1.004e-06 -5.972 -5.998 -0.026 -4.08 + H+ 1.065e-08 1.008e-08 -7.973 -7.997 -0.024 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.279 -145.278 0.000 35.46 -C(4) 9.999e-04 - HCO3- 9.592e-04 9.050e-04 -3.018 -3.043 -0.025 24.60 - CO2 2.025e-05 2.026e-05 -4.694 -4.693 0.000 34.43 - CaHCO3+ 9.502e-06 8.969e-06 -5.022 -5.047 -0.025 9.69 + CH4 0.000e+00 0.000e+00 -145.270 -145.270 0.000 35.46 +C(4) 1.000e-03 + HCO3- 9.655e-04 9.108e-04 -3.015 -3.041 -0.025 24.60 + CO2 2.063e-05 2.064e-05 -4.685 -4.685 0.000 34.43 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CO3-2 5.382e-06 4.263e-06 -5.269 -5.370 -0.101 -3.85 - (CO2)2 7.527e-12 7.532e-12 -11.123 -11.123 0.000 68.87 -Ca 9.961e-04 - Ca+2 9.810e-04 7.768e-04 -3.008 -3.110 -0.101 -18.07 - CaHCO3+ 9.502e-06 8.969e-06 -5.022 -5.047 -0.025 9.69 + CO3-2 5.353e-06 4.238e-06 -5.271 -5.373 -0.101 -3.85 + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + (CO2)2 7.814e-12 7.819e-12 -11.107 -11.107 0.000 68.87 +Ca 9.957e-04 + Ca+2 9.872e-04 7.814e-04 -3.006 -3.107 -0.102 -18.07 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.374e-08 1.295e-08 -7.862 -7.888 -0.026 (0) + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + CaOH+ 1.366e-08 1.287e-08 -7.865 -7.891 -0.026 (0) Cl 1.000e-03 - Cl- 1.000e-03 9.419e-04 -3.000 -3.026 -0.026 18.10 - HCl 3.221e-12 3.230e-12 -11.492 -11.491 0.001 (0) + Cl- 1.000e-03 9.418e-04 -3.000 -3.026 -0.026 18.10 + HCl 3.260e-12 3.270e-12 -11.487 -11.485 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 -O(0) 5.109e-04 +O(0) 5.108e-04 O2 2.554e-04 2.556e-04 -3.593 -3.592 0.000 30.40 ------------------------------Saturation indices------------------------------- @@ -1150,8 +1150,8 @@ O(0) 5.109e-04 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -142.48 -145.28 -2.80 CH4 - CO2(g) -3.23 -4.69 -1.47 CO2 + CH4(g) -142.47 -145.27 -2.80 CH4 + CO2(g) -3.22 -4.69 -1.47 CO2 H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O O2(g) -0.70 -3.59 -2.89 O2 @@ -1168,39 +1168,39 @@ Using pure phase assemblage 8. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 0.000e+00 3.217e-08 3.217e-08 -Cerussite -1.68 -14.81 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -0.00 -5.82 -5.82 0.000e+00 4.861e-07 4.861e-07 -Litharge -0.48 12.16 12.64 0.000e+00 0.000e+00 -Pb 0.00 47.17 47.17 1.000e+01 1.000e+01 -5.109e-07 +Calcite -0.75 -9.23 -8.48 0.000e+00 0.000e+00 +Cerussite -1.92 -15.05 -13.13 0.000e+00 0.000e+00 +Hydrocerussite 0.00 -5.82 -5.82 0.000e+00 3.317e-07 3.317e-07 +Litharge 0.00 12.64 12.64 0.000e+00 5.382e-08 5.382e-08 +Pb 0.00 47.17 47.17 1.000e+01 1.000e+01 -5.108e-07 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - 3.904e-13 Surface + diffuse layer charge, eq + 4.079e-16 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.782e-01 psi, V - 6.937e+00 -F*psi/RT - 1.030e+03 exp(-F*psi/RT) + -1.784e-01 psi, V + 6.945e+00 -F*psi/RT + 1.038e+03 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.294e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.524e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.303e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.532e+01 (= c_DL / c_free if z is +1). Element Moles - C 5.4194e-09 - Ca 5.0012e-04 - Cl 3.6230e-08 - H 2.4418e-07 - O 2.6005e-07 - Pb 2.2529e-08 + C 9.3920e-10 + Ca 5.0009e-04 + Cl 3.6169e-08 + H 3.7080e-07 + O 3.7359e-07 + Pb 1.1891e-07 Sura 1.000e-03 moles @@ -1213,99 +1213,99 @@ Sura Elements Molality Moles - C 1.312e-05 1.312e-09 - Ca 8.859e-04 8.859e-08 - Cl 1.016e-03 1.016e-07 - Pb 2.182e-05 2.182e-09 + C 2.373e-06 2.372e-10 + Ca 8.749e-04 8.748e-08 + Cl 1.018e-03 1.018e-07 + Pb 6.422e-05 6.422e-09 ----------------------------Description of solution---------------------------- - pH = 10.822 Charge balance - pe = -6.809 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 307 - Density (g/cm³) = 0.99713 + pH = 10.807 Charge balance + pe = -6.556 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 301 + Density (g/cm³) = 0.99714 Volume (L) = 0.00010 - Viscosity (mPa s) = 0.89088 + Viscosity (mPa s) = 0.89087 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.632e-03 + Ionic strength (mol/kgw) = 2.613e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 7.990e-04 - Total CO2 (mol/kg) = 1.312e-05 + Total alkalinity (eq/kg) = 8.605e-04 + Total CO2 (mol/kg) = 2.373e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.356e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.02 - Iterations = 1 (186 overall) - Total H = 1.110101e-02 - Total O = 5.550549e-03 + Electrical balance (eq) = 5.750e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 1 (171 overall) + Total H = 1.110085e-02 + Total O = 5.550467e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 7.112e-04 6.718e-04 -3.148 -3.173 -0.025 -4.09 - H+ 1.587e-11 1.507e-11 -10.799 -10.822 -0.023 0.00 + OH- 6.868e-04 6.490e-04 -3.163 -3.188 -0.025 -4.09 + H+ 1.643e-11 1.560e-11 -10.784 -10.807 -0.023 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -C(-4) 9.974e-19 - CH4 9.974e-19 9.980e-19 -18.001 -18.001 0.000 35.46 -C(4) 1.312e-05 - CO3-2 5.908e-06 4.737e-06 -5.229 -5.324 -0.096 -3.86 - CaCO3 5.560e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - HCO3- 1.608e-06 1.522e-06 -5.794 -5.818 -0.024 24.60 - PbCO3 2.693e-08 2.695e-08 -7.570 -7.569 0.000 (0) - CaHCO3+ 1.434e-08 1.357e-08 -7.844 -7.867 -0.024 9.69 - Pb(CO3)2-2 4.018e-10 3.206e-10 -9.396 -9.494 -0.098 (0) - CO2 5.153e-11 5.155e-11 -10.288 -10.288 0.000 34.43 - PbHCO3+ 4.186e-13 3.957e-13 -12.378 -12.403 -0.024 (0) - (CO2)2 4.874e-23 4.877e-23 -22.312 -22.312 0.000 68.87 -Ca 8.859e-04 - Ca+2 8.722e-04 6.991e-04 -3.059 -3.155 -0.096 -18.08 - CaOH+ 8.147e-06 7.701e-06 -5.089 -5.113 -0.024 (0) - CaCO3 5.560e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 1.434e-08 1.357e-08 -7.844 -7.867 -0.024 9.69 -Cl 1.016e-03 - Cl- 1.016e-03 9.599e-04 -2.993 -3.018 -0.025 18.09 - PbCl+ 1.323e-11 1.251e-11 -10.878 -10.903 -0.024 7.97 - PbCl2 1.902e-14 1.903e-14 -13.721 -13.721 0.000 34.97 - HCl 4.969e-15 4.982e-15 -14.304 -14.303 0.001 (0) - PbCl3- 1.535e-17 1.451e-17 -16.814 -16.838 -0.024 65.97 - PbCl4-2 8.354e-21 6.667e-21 -20.078 -20.176 -0.098 101.42 -H(0) 1.333e-11 - H2 6.666e-12 6.670e-12 -11.176 -11.176 0.000 28.61 +C(-4) 2.387e-21 + CH4 2.387e-21 2.389e-21 -20.622 -20.622 0.000 35.46 +C(4) 2.373e-06 + CO3-2 1.062e-06 8.525e-07 -5.974 -6.069 -0.096 -3.86 + CaCO3 9.942e-07 9.948e-07 -6.003 -6.002 0.000 -14.60 + HCO3- 2.995e-07 2.835e-07 -6.524 -6.547 -0.024 24.60 + PbCO3 1.556e-08 1.557e-08 -7.808 -7.808 0.000 (0) + CaHCO3+ 8.022e-10 7.596e-10 -9.096 -9.119 -0.024 122.65 + Pb(CO3)2-2 4.174e-11 3.334e-11 -10.379 -10.477 -0.098 (0) + CO2 9.936e-12 9.940e-12 -11.003 -11.003 0.000 34.43 + PbHCO3+ 2.503e-13 2.366e-13 -12.602 -12.626 -0.024 (0) + (CO2)2 1.813e-24 1.814e-24 -23.742 -23.741 0.000 68.87 +Ca 8.749e-04 + Ca+2 8.661e-04 6.947e-04 -3.062 -3.158 -0.096 -18.08 + CaOH+ 7.819e-06 7.392e-06 -5.107 -5.131 -0.024 (0) + CaCO3 9.942e-07 9.948e-07 -6.003 -6.002 0.000 -14.60 + CaHCO3+ 8.022e-10 7.596e-10 -9.096 -9.119 -0.024 122.65 +Cl 1.018e-03 + Cl- 1.018e-03 9.618e-04 -2.992 -3.017 -0.025 18.09 + PbCl+ 4.257e-11 4.024e-11 -10.371 -10.395 -0.024 7.97 + PbCl2 6.131e-14 6.134e-14 -13.212 -13.212 0.000 34.97 + HCl 5.154e-15 5.167e-15 -14.288 -14.287 0.001 (0) + PbCl3- 4.958e-17 4.687e-17 -16.305 -16.329 -0.024 65.97 + PbCl4-2 2.701e-20 2.158e-20 -19.568 -19.666 -0.098 101.42 +H(0) 4.450e-12 + H2 2.225e-12 2.226e-12 -11.653 -11.652 0.000 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -70.029 -70.028 0.000 30.40 -Pb 2.182e-05 - Pb(OH)2 1.093e-05 1.094e-05 -4.961 -4.961 0.000 (0) - Pb(OH)3- 8.820e-06 8.337e-06 -5.055 -5.079 -0.024 (0) - Pb(OH)4-2 1.588e-06 1.268e-06 -5.799 -5.897 -0.098 (0) - PbOH+ 4.482e-07 4.236e-07 -6.349 -6.373 -0.024 (0) - PbCO3 2.693e-08 2.695e-08 -7.570 -7.569 0.000 (0) - Pb3(OH)4+2 1.124e-09 8.974e-10 -8.949 -9.047 -0.098 (0) - Pb+2 4.101e-10 3.273e-10 -9.387 -9.485 -0.098 -15.48 - Pb(CO3)2-2 4.018e-10 3.206e-10 -9.396 -9.494 -0.098 (0) - PbCl+ 1.323e-11 1.251e-11 -10.878 -10.903 -0.024 7.97 - PbHCO3+ 4.186e-13 3.957e-13 -12.378 -12.403 -0.024 (0) - PbCl2 1.902e-14 1.903e-14 -13.721 -13.721 0.000 34.97 - Pb2OH+3 5.157e-15 3.104e-15 -14.288 -14.508 -0.220 (0) - PbCl3- 1.535e-17 1.451e-17 -16.814 -16.838 -0.024 65.97 - PbCl4-2 8.354e-21 6.667e-21 -20.078 -20.176 -0.098 101.42 + O2 0.000e+00 0.000e+00 -69.076 -69.075 0.000 30.40 +Pb 6.422e-05 + Pb(OH)2 3.275e-05 3.277e-05 -4.485 -4.484 0.000 (0) + Pb(OH)3- 2.552e-05 2.413e-05 -4.593 -4.617 -0.024 (0) + Pb(OH)4-2 4.437e-06 3.544e-06 -5.353 -5.450 -0.098 (0) + PbOH+ 1.390e-06 1.314e-06 -5.857 -5.881 -0.024 (0) + Pb3(OH)4+2 3.238e-08 2.586e-08 -7.490 -7.587 -0.098 (0) + PbCO3 1.556e-08 1.557e-08 -7.808 -7.808 0.000 (0) + Pb+2 1.316e-09 1.051e-09 -8.881 -8.978 -0.098 -15.48 + PbCl+ 4.257e-11 4.024e-11 -10.371 -10.395 -0.024 7.97 + Pb(CO3)2-2 4.174e-11 3.334e-11 -10.379 -10.477 -0.098 (0) + PbHCO3+ 2.503e-13 2.366e-13 -12.602 -12.626 -0.024 (0) + PbCl2 6.131e-14 6.134e-14 -13.212 -13.212 0.000 34.97 + Pb2OH+3 5.126e-14 3.091e-14 -13.290 -13.510 -0.220 (0) + PbCl3- 4.958e-17 4.687e-17 -16.305 -16.329 -0.024 65.97 + PbCl4-2 2.701e-20 2.158e-20 -19.568 -19.666 -0.098 101.42 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite 0.00 -8.48 -8.48 CaCO3 - Cerussite -1.68 -14.81 -13.13 PbCO3 - CH4(g) -15.20 -18.00 -2.80 CH4 - CO2(g) -8.82 -10.29 -1.47 CO2 - H2(g) -8.07 -11.18 -3.10 H2 + Aragonite -0.89 -9.23 -8.34 CaCO3 + Calcite -0.75 -9.23 -8.48 CaCO3 + Cerussite -1.92 -15.05 -13.13 PbCO3 + CH4(g) -17.82 -20.62 -2.80 CH4 + CO2(g) -9.53 -11.00 -1.47 CO2 + H2(g) -8.55 -11.65 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite -0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -0.48 12.16 12.64 PbO - O2(g) -67.14 -70.03 -2.89 O2 + Hydrocerussite 0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge 0.00 12.64 12.64 PbO + O2(g) -66.18 -69.08 -2.89 O2 Pb 0.00 47.17 47.17 Pb - Pb(OH)2 4.01 12.16 8.15 Pb(OH)2 + Pb(OH)2 4.49 12.64 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1318,20 +1318,20 @@ Using pure phase assemblage 9. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 0.000e+00 4.100e-08 4.100e-08 +Calcite 0.00 -8.48 -8.48 0.000e+00 4.101e-08 4.101e-08 Cerussite -0.46 -13.59 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -0.00 -5.82 -5.82 0.000e+00 6.232e-08 6.232e-08 +Hydrocerussite -0.00 -5.82 -5.82 0.000e+00 6.237e-08 6.237e-08 Litharge -2.92 9.71 12.64 0.000e+00 0.000e+00 -Pb 0.00 47.17 47.17 1.000e+01 1.000e+01 -6.238e-08 +Pb 0.00 47.17 47.17 1.000e+01 1.000e+01 -6.243e-08 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.745e-04 1.745e-08 - Ca 5.859e-04 5.859e-08 + C 1.741e-04 1.741e-08 + Ca 5.856e-04 5.856e-08 Cl 1.000e-03 1.000e-07 - Pb 5.944e-07 5.944e-11 + Pb 5.945e-07 5.946e-11 ----------------------------Description of solution---------------------------- @@ -1344,66 +1344,66 @@ Pb 0.00 47.17 47.17 1.000e+01 1.000e+01 -6.238e-08 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.748e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 1.730e-04 - Total CO2 (mol/kg) = 1.463e-04 + Total alkalinity (eq/kg) = 1.724e-04 + Total CO2 (mol/kg) = 1.457e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = -1.812e-18 + Electrical balance (eq) = -1.874e-20 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 (216 overall) + Iterations = 22 (193 overall) Total H = 1.110130e-02 - Total O = 5.550682e-03 + Total O = 5.550681e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.241e-05 1.184e-05 -4.906 -4.927 -0.020 -4.10 - H+ 8.929e-10 8.547e-10 -9.049 -9.068 -0.019 0.00 + OH- 1.240e-05 1.183e-05 -4.907 -4.927 -0.020 -4.10 + H+ 8.937e-10 8.554e-10 -9.049 -9.068 -0.019 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -C(-4) 2.825e-05 - CH4 2.825e-05 2.826e-05 -4.549 -4.549 0.000 35.46 -C(4) 1.463e-04 - HCO3- 1.309e-04 1.251e-04 -3.883 -3.903 -0.020 24.59 - CO3-2 8.240e-06 6.864e-06 -5.084 -5.163 -0.079 -3.89 +C(-4) 2.837e-05 + CH4 2.837e-05 2.838e-05 -4.547 -4.547 0.000 35.46 +C(4) 1.457e-04 + HCO3- 1.310e-04 1.251e-04 -3.883 -3.903 -0.020 24.59 + CO3-2 8.237e-06 6.860e-06 -5.084 -5.164 -0.079 -3.89 CaCO3 5.561e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 8.058e-07 7.700e-07 -6.094 -6.113 -0.020 9.68 - PbCO3 4.500e-07 4.502e-07 -6.347 -6.347 0.000 (0) - CO2 2.403e-07 2.404e-07 -6.619 -6.619 0.000 34.43 - Pb(CO3)2-2 9.349e-09 7.762e-09 -8.029 -8.110 -0.081 (0) - PbHCO3+ 3.929e-10 3.750e-10 -9.406 -9.426 -0.020 (0) - (CO2)2 1.060e-15 1.061e-15 -14.975 -14.974 0.000 68.87 -Ca 5.859e-04 - Ca+2 5.794e-04 4.825e-04 -3.237 -3.317 -0.080 -18.11 + PbCO3 4.502e-07 4.504e-07 -6.347 -6.346 0.000 (0) + CaHCO3+ 2.438e-07 2.330e-07 -6.613 -6.633 -0.020 122.65 + CO2 2.406e-07 2.407e-07 -6.619 -6.619 0.000 34.43 + Pb(CO3)2-2 9.348e-09 7.761e-09 -8.029 -8.110 -0.081 (0) + PbHCO3+ 3.934e-10 3.755e-10 -9.405 -9.425 -0.020 (0) + (CO2)2 1.063e-15 1.063e-15 -14.973 -14.973 0.000 68.87 +Ca 5.856e-04 + Ca+2 5.797e-04 4.827e-04 -3.237 -3.316 -0.080 -18.11 CaCO3 5.561e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 8.058e-07 7.700e-07 -6.094 -6.113 -0.020 9.68 - CaOH+ 9.814e-08 9.368e-08 -7.008 -7.028 -0.020 (0) + CaHCO3+ 2.438e-07 2.330e-07 -6.613 -6.633 -0.020 122.65 + CaOH+ 9.810e-08 9.365e-08 -7.008 -7.029 -0.020 (0) Cl 1.000e-03 Cl- 1.000e-03 9.544e-04 -3.000 -3.020 -0.020 18.08 - PbCl+ 1.502e-10 1.434e-10 -9.823 -9.843 -0.020 7.96 - HCl 2.805e-13 2.810e-13 -12.552 -12.551 0.001 (0) - PbCl2 2.168e-13 2.169e-13 -12.664 -12.664 0.000 34.97 - PbCl3- 1.723e-16 1.644e-16 -15.764 -15.784 -0.020 65.96 - PbCl4-2 9.047e-20 7.512e-20 -19.043 -19.124 -0.081 101.39 -H(0) 3.722e-09 - H2 1.861e-09 1.862e-09 -8.730 -8.730 0.000 28.61 + PbCl+ 1.504e-10 1.435e-10 -9.823 -9.843 -0.020 7.96 + HCl 2.808e-13 2.812e-13 -12.552 -12.551 0.001 (0) + PbCl2 2.170e-13 2.171e-13 -12.663 -12.663 0.000 34.97 + PbCl3- 1.724e-16 1.646e-16 -15.763 -15.784 -0.020 65.96 + PbCl4-2 9.056e-20 7.518e-20 -19.043 -19.124 -0.081 101.39 +H(0) 3.725e-09 + H2 1.863e-09 1.863e-09 -8.730 -8.730 0.000 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -74.920 -74.920 0.000 30.40 -Pb 5.944e-07 - PbCO3 4.500e-07 4.502e-07 -6.347 -6.347 0.000 (0) - PbOH+ 9.020e-08 8.610e-08 -7.045 -7.065 -0.020 (0) - Pb(OH)2 3.918e-08 3.919e-08 -7.407 -7.407 0.000 (0) - Pb(CO3)2-2 9.349e-09 7.762e-09 -8.029 -8.110 -0.081 (0) - Pb+2 4.546e-09 3.774e-09 -8.342 -8.423 -0.081 -15.51 - Pb(OH)3- 5.515e-10 5.264e-10 -9.258 -9.279 -0.020 (0) - PbHCO3+ 3.929e-10 3.750e-10 -9.406 -9.426 -0.020 (0) - PbCl+ 1.502e-10 1.434e-10 -9.823 -9.843 -0.020 7.96 - Pb(OH)4-2 1.699e-12 1.411e-12 -11.770 -11.850 -0.081 (0) - PbCl2 2.168e-13 2.169e-13 -12.664 -12.664 0.000 34.97 - Pb3(OH)4+2 1.600e-13 1.328e-13 -12.796 -12.877 -0.081 (0) - Pb2OH+3 1.106e-14 7.276e-15 -13.956 -14.138 -0.182 (0) - PbCl3- 1.723e-16 1.644e-16 -15.764 -15.784 -0.020 65.96 - PbCl4-2 9.047e-20 7.512e-20 -19.043 -19.124 -0.081 101.39 + O2 0.000e+00 0.000e+00 -74.921 -74.921 0.000 30.40 +Pb 5.945e-07 + PbCO3 4.502e-07 4.504e-07 -6.347 -6.346 0.000 (0) + PbOH+ 9.021e-08 8.611e-08 -7.045 -7.065 -0.020 (0) + Pb(OH)2 3.914e-08 3.916e-08 -7.407 -7.407 0.000 (0) + Pb(CO3)2-2 9.348e-09 7.761e-09 -8.029 -8.110 -0.081 (0) + Pb+2 4.550e-09 3.778e-09 -8.342 -8.423 -0.081 -15.51 + Pb(OH)3- 5.506e-10 5.256e-10 -9.259 -9.279 -0.020 (0) + PbHCO3+ 3.934e-10 3.755e-10 -9.405 -9.425 -0.020 (0) + PbCl+ 1.504e-10 1.435e-10 -9.823 -9.843 -0.020 7.96 + Pb(OH)4-2 1.695e-12 1.407e-12 -11.771 -11.852 -0.081 (0) + PbCl2 2.170e-13 2.171e-13 -12.663 -12.663 0.000 34.97 + Pb3(OH)4+2 1.598e-13 1.327e-13 -12.796 -12.877 -0.081 (0) + Pb2OH+3 1.107e-14 7.283e-15 -13.956 -14.138 -0.182 (0) + PbCl3- 1.724e-16 1.646e-16 -15.763 -15.784 -0.020 65.96 + PbCl4-2 9.056e-20 7.518e-20 -19.043 -19.124 -0.081 101.39 ------------------------------Saturation indices------------------------------- @@ -1433,20 +1433,20 @@ Using pure phase assemblage 10. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 0.000e+00 4.100e-08 4.100e-08 +Calcite 0.00 -8.48 -8.48 0.000e+00 4.101e-08 4.101e-08 Cerussite -0.46 -13.59 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -0.00 -5.82 -5.82 0.000e+00 6.232e-08 6.232e-08 +Hydrocerussite -0.00 -5.82 -5.82 0.000e+00 6.237e-08 6.237e-08 Litharge -2.92 9.71 12.64 0.000e+00 0.000e+00 -Pb 0.00 47.17 47.17 1.000e+01 1.000e+01 -6.238e-08 +Pb 0.00 47.17 47.17 1.000e+01 1.000e+01 -6.243e-08 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.745e-04 1.745e-08 - Ca 5.859e-04 5.859e-08 + C 1.741e-04 1.741e-08 + Ca 5.856e-04 5.856e-08 Cl 1.000e-03 1.000e-07 - Pb 5.944e-07 5.944e-11 + Pb 5.945e-07 5.946e-11 ----------------------------Description of solution---------------------------- @@ -1459,66 +1459,66 @@ Pb 0.00 47.17 47.17 1.000e+01 1.000e+01 -6.238e-08 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.748e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 1.730e-04 - Total CO2 (mol/kg) = 1.463e-04 + Total alkalinity (eq/kg) = 1.724e-04 + Total CO2 (mol/kg) = 1.457e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = -1.812e-18 + Electrical balance (eq) = -1.874e-20 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 (246 overall) + Iterations = 22 (215 overall) Total H = 1.110130e-02 - Total O = 5.550682e-03 + Total O = 5.550681e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.241e-05 1.184e-05 -4.906 -4.927 -0.020 -4.10 - H+ 8.929e-10 8.547e-10 -9.049 -9.068 -0.019 0.00 + OH- 1.240e-05 1.183e-05 -4.907 -4.927 -0.020 -4.10 + H+ 8.937e-10 8.554e-10 -9.049 -9.068 -0.019 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -C(-4) 2.825e-05 - CH4 2.825e-05 2.826e-05 -4.549 -4.549 0.000 35.46 -C(4) 1.463e-04 - HCO3- 1.309e-04 1.251e-04 -3.883 -3.903 -0.020 24.59 - CO3-2 8.240e-06 6.864e-06 -5.084 -5.163 -0.079 -3.89 +C(-4) 2.837e-05 + CH4 2.837e-05 2.838e-05 -4.547 -4.547 0.000 35.46 +C(4) 1.457e-04 + HCO3- 1.310e-04 1.251e-04 -3.883 -3.903 -0.020 24.59 + CO3-2 8.237e-06 6.860e-06 -5.084 -5.164 -0.079 -3.89 CaCO3 5.561e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 8.058e-07 7.700e-07 -6.094 -6.113 -0.020 9.68 - PbCO3 4.500e-07 4.502e-07 -6.347 -6.347 0.000 (0) - CO2 2.403e-07 2.404e-07 -6.619 -6.619 0.000 34.43 - Pb(CO3)2-2 9.349e-09 7.762e-09 -8.029 -8.110 -0.081 (0) - PbHCO3+ 3.929e-10 3.750e-10 -9.406 -9.426 -0.020 (0) - (CO2)2 1.060e-15 1.061e-15 -14.975 -14.974 0.000 68.87 -Ca 5.859e-04 - Ca+2 5.794e-04 4.825e-04 -3.237 -3.317 -0.080 -18.11 + PbCO3 4.502e-07 4.504e-07 -6.347 -6.346 0.000 (0) + CaHCO3+ 2.438e-07 2.330e-07 -6.613 -6.633 -0.020 122.65 + CO2 2.406e-07 2.407e-07 -6.619 -6.619 0.000 34.43 + Pb(CO3)2-2 9.348e-09 7.761e-09 -8.029 -8.110 -0.081 (0) + PbHCO3+ 3.934e-10 3.755e-10 -9.405 -9.425 -0.020 (0) + (CO2)2 1.063e-15 1.063e-15 -14.973 -14.973 0.000 68.87 +Ca 5.856e-04 + Ca+2 5.797e-04 4.827e-04 -3.237 -3.316 -0.080 -18.11 CaCO3 5.561e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 8.058e-07 7.700e-07 -6.094 -6.113 -0.020 9.68 - CaOH+ 9.814e-08 9.368e-08 -7.008 -7.028 -0.020 (0) + CaHCO3+ 2.438e-07 2.330e-07 -6.613 -6.633 -0.020 122.65 + CaOH+ 9.810e-08 9.365e-08 -7.008 -7.029 -0.020 (0) Cl 1.000e-03 Cl- 1.000e-03 9.544e-04 -3.000 -3.020 -0.020 18.08 - PbCl+ 1.502e-10 1.434e-10 -9.823 -9.843 -0.020 7.96 - HCl 2.805e-13 2.810e-13 -12.552 -12.551 0.001 (0) - PbCl2 2.168e-13 2.169e-13 -12.664 -12.664 0.000 34.97 - PbCl3- 1.723e-16 1.644e-16 -15.764 -15.784 -0.020 65.96 - PbCl4-2 9.047e-20 7.512e-20 -19.043 -19.124 -0.081 101.39 -H(0) 3.722e-09 - H2 1.861e-09 1.862e-09 -8.730 -8.730 0.000 28.61 + PbCl+ 1.504e-10 1.435e-10 -9.823 -9.843 -0.020 7.96 + HCl 2.808e-13 2.812e-13 -12.552 -12.551 0.001 (0) + PbCl2 2.170e-13 2.171e-13 -12.663 -12.663 0.000 34.97 + PbCl3- 1.724e-16 1.646e-16 -15.763 -15.784 -0.020 65.96 + PbCl4-2 9.056e-20 7.518e-20 -19.043 -19.124 -0.081 101.39 +H(0) 3.725e-09 + H2 1.863e-09 1.863e-09 -8.730 -8.730 0.000 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -74.920 -74.920 0.000 30.40 -Pb 5.944e-07 - PbCO3 4.500e-07 4.502e-07 -6.347 -6.347 0.000 (0) - PbOH+ 9.020e-08 8.610e-08 -7.045 -7.065 -0.020 (0) - Pb(OH)2 3.918e-08 3.919e-08 -7.407 -7.407 0.000 (0) - Pb(CO3)2-2 9.349e-09 7.762e-09 -8.029 -8.110 -0.081 (0) - Pb+2 4.546e-09 3.774e-09 -8.342 -8.423 -0.081 -15.51 - Pb(OH)3- 5.515e-10 5.264e-10 -9.258 -9.279 -0.020 (0) - PbHCO3+ 3.929e-10 3.750e-10 -9.406 -9.426 -0.020 (0) - PbCl+ 1.502e-10 1.434e-10 -9.823 -9.843 -0.020 7.96 - Pb(OH)4-2 1.699e-12 1.411e-12 -11.770 -11.850 -0.081 (0) - PbCl2 2.168e-13 2.169e-13 -12.664 -12.664 0.000 34.97 - Pb3(OH)4+2 1.600e-13 1.328e-13 -12.796 -12.877 -0.081 (0) - Pb2OH+3 1.106e-14 7.276e-15 -13.956 -14.138 -0.182 (0) - PbCl3- 1.723e-16 1.644e-16 -15.764 -15.784 -0.020 65.96 - PbCl4-2 9.047e-20 7.512e-20 -19.043 -19.124 -0.081 101.39 + O2 0.000e+00 0.000e+00 -74.921 -74.921 0.000 30.40 +Pb 5.945e-07 + PbCO3 4.502e-07 4.504e-07 -6.347 -6.346 0.000 (0) + PbOH+ 9.021e-08 8.611e-08 -7.045 -7.065 -0.020 (0) + Pb(OH)2 3.914e-08 3.916e-08 -7.407 -7.407 0.000 (0) + Pb(CO3)2-2 9.348e-09 7.761e-09 -8.029 -8.110 -0.081 (0) + Pb+2 4.550e-09 3.778e-09 -8.342 -8.423 -0.081 -15.51 + Pb(OH)3- 5.506e-10 5.256e-10 -9.259 -9.279 -0.020 (0) + PbHCO3+ 3.934e-10 3.755e-10 -9.405 -9.425 -0.020 (0) + PbCl+ 1.504e-10 1.435e-10 -9.823 -9.843 -0.020 7.96 + Pb(OH)4-2 1.695e-12 1.407e-12 -11.771 -11.852 -0.081 (0) + PbCl2 2.170e-13 2.171e-13 -12.663 -12.663 0.000 34.97 + Pb3(OH)4+2 1.598e-13 1.327e-13 -12.796 -12.877 -0.081 (0) + Pb2OH+3 1.107e-14 7.283e-15 -13.956 -14.138 -0.182 (0) + PbCl3- 1.724e-16 1.646e-16 -15.763 -15.784 -0.020 65.96 + PbCl4-2 9.056e-20 7.518e-20 -19.043 -19.124 -0.081 101.39 ------------------------------Saturation indices------------------------------- @@ -1544,18 +1544,6 @@ WARNING: Calculating transport: 10 (mobile) cells, 2 shifts, 75 mixruns... -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - WARNING: Maximum iterations exceeded, 100 WARNING: Numerical method failed with this set of convergence parameters. @@ -1688,6 +1676,18 @@ WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying reduced tolerance 1e-16 ... +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + WARNING: Maximum iterations exceeded, 200 WARNING: Numerical method failed with this set of convergence parameters. @@ -1745,24 +1745,24 @@ Using solution 0. Solution after simulation 3. Elements Molality Moles C 1.000e-03 1.000e-07 - Ca 9.959e-04 9.959e-08 + Ca 9.957e-04 9.957e-08 Cl 1.000e-03 1.000e-07 ----------------------------Description of solution---------------------------- - pH = 8.002 Charge balance - pe = 12.620 Adjusted to redox equilibrium + pH = 7.997 Charge balance + pe = 12.625 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 222 Density (g/cm³) = 0.99715 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89160 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.957e-03 + Ionic strength (mol/kgw) = 2.970e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 9.918e-04 + Total alkalinity (eq/kg) = 9.914e-04 Total CO2 (mol/kg) = 1.000e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = -2.198e-20 + Electrical balance (eq) = -2.241e-20 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 0 Total H = 1.110134e-02 @@ -1773,29 +1773,29 @@ Using solution 0. Solution after simulation 3. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.080e-06 1.017e-06 -5.967 -5.993 -0.026 -4.08 - H+ 1.052e-08 9.954e-09 -7.978 -8.002 -0.024 0.00 + OH- 1.067e-06 1.004e-06 -5.972 -5.998 -0.026 -4.08 + H+ 1.065e-08 1.008e-08 -7.973 -7.997 -0.024 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.279 -145.278 0.000 35.46 + CH4 0.000e+00 0.000e+00 -145.270 -145.270 0.000 35.46 C(4) 1.000e-03 - HCO3- 9.593e-04 9.050e-04 -3.018 -3.043 -0.025 24.60 - CO2 2.025e-05 2.026e-05 -4.694 -4.693 0.000 34.43 - CaHCO3+ 9.500e-06 8.968e-06 -5.022 -5.047 -0.025 9.69 + HCO3- 9.655e-04 9.108e-04 -3.015 -3.041 -0.025 24.60 + CO2 2.063e-05 2.064e-05 -4.685 -4.685 0.000 34.43 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CO3-2 5.383e-06 4.264e-06 -5.269 -5.370 -0.101 -3.85 - (CO2)2 7.526e-12 7.531e-12 -11.123 -11.123 0.000 68.87 -Ca 9.959e-04 - Ca+2 9.808e-04 7.767e-04 -3.008 -3.110 -0.101 -18.07 - CaHCO3+ 9.500e-06 8.968e-06 -5.022 -5.047 -0.025 9.69 + CO3-2 5.353e-06 4.238e-06 -5.271 -5.373 -0.101 -3.85 + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + (CO2)2 7.814e-12 7.819e-12 -11.107 -11.107 0.000 68.87 +Ca 9.957e-04 + Ca+2 9.872e-04 7.814e-04 -3.006 -3.107 -0.102 -18.07 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.374e-08 1.295e-08 -7.862 -7.888 -0.026 (0) + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + CaOH+ 1.366e-08 1.287e-08 -7.865 -7.891 -0.026 (0) Cl 1.000e-03 - Cl- 1.000e-03 9.419e-04 -3.000 -3.026 -0.026 18.10 - HCl 3.220e-12 3.230e-12 -11.492 -11.491 0.001 (0) + Cl- 1.000e-03 9.418e-04 -3.000 -3.026 -0.026 18.10 + HCl 3.260e-12 3.270e-12 -11.487 -11.485 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 -O(0) 5.109e-04 +O(0) 5.108e-04 O2 2.554e-04 2.556e-04 -3.593 -3.592 0.000 30.40 ------------------------------Saturation indices------------------------------- @@ -1804,8 +1804,8 @@ O(0) 5.109e-04 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -142.48 -145.28 -2.80 CH4 - CO2(g) -3.23 -4.69 -1.47 CO2 + CH4(g) -142.47 -145.27 -2.80 CH4 + CO2(g) -3.22 -4.69 -1.47 CO2 H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O O2(g) -0.70 -3.59 -2.89 O2 @@ -1828,38 +1828,38 @@ Mixture 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.073e-12 1.354e-12 2.819e-13 -Cerussite -7.64 -20.77 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -7.82 -13.64 -5.82 0.000e+00 0.000e+00 -Litharge -12.03 0.61 12.64 0.000e+00 0.000e+00 +Calcite -0.00 -8.48 -8.48 1.657e-14 -1.657e-14 +Cerussite -6.95 -20.08 -13.13 0.000e+00 0.000e+00 +Hydrocerussite -7.14 -12.96 -5.82 0.000e+00 0.000e+00 +Litharge -11.35 1.29 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - 3.288e-15 Surface + diffuse layer charge, eq + 1.434e-15 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.752e-01 psi, V - 6.821e+00 -F*psi/RT - 9.169e+02 exp(-F*psi/RT) + -1.751e-01 psi, V + 6.817e+00 -F*psi/RT + 9.131e+02 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.143e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.380e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.135e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.372e+01 (= c_DL / c_free if z is +1). Element Moles - C 2.6300e-07 - Ca 5.0014e-04 - Cl 3.7819e-08 - H 2.4032e-07 - O 1.2309e-06 - Pb 3.1075e-16 + C 1.2231e-07 + Ca 5.0007e-04 + Cl 3.7938e-08 + H 9.9287e-08 + O 8.0845e-07 + Pb 1.5085e-15 Sura 1.000e-03 moles @@ -1872,28 +1872,28 @@ Sura Elements Molality Moles - C 9.999e-04 9.999e-08 - Ca 9.961e-04 9.961e-08 - Cl 9.999e-04 9.999e-08 - Pb 3.178e-14 3.178e-18 + C 1.000e-03 1.000e-07 + Ca 9.957e-04 9.957e-08 + Cl 1.000e-03 1.000e-07 + Pb 1.543e-13 1.543e-17 ----------------------------Description of solution---------------------------- - pH = 8.002 Charge balance - pe = 12.620 Adjusted to redox equilibrium + pH = 7.997 Charge balance + pe = 12.625 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 222 Density (g/cm³) = 0.99715 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89160 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.958e-03 + Ionic strength (mol/kgw) = 2.970e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 9.917e-04 - Total CO2 (mol/kg) = 9.999e-04 + Total alkalinity (eq/kg) = 9.913e-04 + Total CO2 (mol/kg) = 1.000e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.377e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.01 - Iterations = 1 (317 overall) + Electrical balance (eq) = 8.962e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 1 (15 overall) Total H = 1.110134e-02 Total O = 5.550971e-03 @@ -1902,69 +1902,69 @@ Sura Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.080e-06 1.017e-06 -5.967 -5.993 -0.026 -4.08 - H+ 1.052e-08 9.955e-09 -7.978 -8.002 -0.024 0.00 + OH- 1.067e-06 1.004e-06 -5.972 -5.998 -0.026 -4.08 + H+ 1.065e-08 1.008e-08 -7.973 -7.997 -0.024 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.279 -145.278 0.000 35.46 -C(4) 9.999e-04 - HCO3- 9.592e-04 9.050e-04 -3.018 -3.043 -0.025 24.60 - CO2 2.025e-05 2.026e-05 -4.694 -4.693 0.000 34.43 - CaHCO3+ 9.501e-06 8.969e-06 -5.022 -5.047 -0.025 9.69 + CH4 0.000e+00 0.000e+00 -145.270 -145.270 0.000 35.46 +C(4) 1.000e-03 + HCO3- 9.655e-04 9.108e-04 -3.015 -3.041 -0.025 24.60 + CO2 2.063e-05 2.064e-05 -4.685 -4.685 0.000 34.43 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CO3-2 5.382e-06 4.263e-06 -5.269 -5.370 -0.101 -3.85 - (CO2)2 7.526e-12 7.532e-12 -11.123 -11.123 0.000 68.87 - PbCO3 2.968e-14 2.970e-14 -13.527 -13.527 0.000 (0) - Pb(CO3)2-2 4.036e-16 3.181e-16 -15.394 -15.497 -0.103 (0) - PbHCO3+ 3.059e-16 2.882e-16 -15.514 -15.540 -0.026 (0) -Ca 9.961e-04 - Ca+2 9.810e-04 7.768e-04 -3.008 -3.110 -0.101 -18.07 - CaHCO3+ 9.501e-06 8.969e-06 -5.022 -5.047 -0.025 9.69 + CO3-2 5.353e-06 4.238e-06 -5.271 -5.373 -0.101 -3.85 + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + (CO2)2 7.814e-12 7.819e-12 -11.107 -11.107 0.000 68.87 + PbCO3 1.441e-13 1.442e-13 -12.841 -12.841 0.000 (0) + Pb(CO3)2-2 1.949e-15 1.535e-15 -14.710 -14.814 -0.104 (0) + PbHCO3+ 1.504e-15 1.417e-15 -14.823 -14.849 -0.026 (0) +Ca 9.957e-04 + Ca+2 9.872e-04 7.814e-04 -3.006 -3.107 -0.102 -18.07 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.374e-08 1.295e-08 -7.862 -7.888 -0.026 (0) -Cl 9.999e-04 - Cl- 9.999e-04 9.418e-04 -3.000 -3.026 -0.026 18.10 - HCl 3.221e-12 3.230e-12 -11.492 -11.491 0.001 (0) - PbCl+ 1.596e-17 1.503e-17 -16.797 -16.823 -0.026 7.97 - PbCl2 2.242e-20 2.244e-20 -19.649 -19.649 0.000 34.97 - PbCl3- 1.782e-23 1.679e-23 -22.749 -22.775 -0.026 65.97 - PbCl4-2 9.603e-27 7.568e-27 -26.018 -26.121 -0.103 101.43 + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + CaOH+ 1.366e-08 1.287e-08 -7.865 -7.891 -0.026 (0) +Cl 1.000e-03 + Cl- 1.000e-03 9.418e-04 -3.000 -3.026 -0.026 18.10 + HCl 3.260e-12 3.270e-12 -11.487 -11.485 0.001 (0) + PbCl+ 7.793e-17 7.342e-17 -16.108 -16.134 -0.026 7.97 + PbCl2 1.095e-19 1.096e-19 -18.961 -18.960 0.000 34.97 + PbCl3- 8.701e-23 8.198e-23 -22.060 -22.086 -0.026 65.97 + PbCl4-2 4.691e-26 3.695e-26 -25.329 -25.432 -0.104 101.43 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 O(0) 5.108e-04 O2 2.554e-04 2.556e-04 -3.593 -3.592 0.000 30.40 -Pb 3.178e-14 - PbCO3 2.968e-14 2.970e-14 -13.527 -13.527 0.000 (0) - PbOH+ 8.334e-16 7.853e-16 -15.079 -15.105 -0.026 (0) - Pb+2 5.087e-16 4.009e-16 -15.294 -15.397 -0.103 -15.47 - Pb(CO3)2-2 4.036e-16 3.181e-16 -15.394 -15.497 -0.103 (0) - PbHCO3+ 3.059e-16 2.882e-16 -15.514 -15.540 -0.026 (0) - Pb(OH)2 3.066e-17 3.069e-17 -16.513 -16.513 0.000 (0) - PbCl+ 1.596e-17 1.503e-17 -16.797 -16.823 -0.026 7.97 - Pb(OH)3- 3.756e-20 3.539e-20 -19.425 -19.451 -0.026 (0) - PbCl2 2.242e-20 2.244e-20 -19.649 -19.649 0.000 34.97 - PbCl3- 1.782e-23 1.679e-23 -22.749 -22.775 -0.026 65.97 - Pb(OH)4-2 1.033e-23 8.143e-24 -22.986 -23.089 -0.103 (0) - PbCl4-2 9.603e-27 7.568e-27 -26.018 -26.121 -0.103 101.43 - Pb2OH+3 1.204e-29 7.048e-30 -28.919 -29.152 -0.233 (0) - Pb3(OH)4+2 1.097e-38 8.649e-39 -37.960 -38.063 -0.103 (0) +Pb 1.543e-13 + PbCO3 1.441e-13 1.442e-13 -12.841 -12.841 0.000 (0) + PbOH+ 4.021e-15 3.788e-15 -14.396 -14.422 -0.026 (0) + Pb+2 2.486e-15 1.958e-15 -14.605 -14.708 -0.104 -15.47 + Pb(CO3)2-2 1.949e-15 1.535e-15 -14.710 -14.814 -0.104 (0) + PbHCO3+ 1.504e-15 1.417e-15 -14.823 -14.849 -0.026 (0) + Pb(OH)2 1.461e-16 1.462e-16 -15.835 -15.835 0.000 (0) + PbCl+ 7.793e-17 7.342e-17 -16.108 -16.134 -0.026 7.97 + Pb(OH)3- 1.768e-19 1.666e-19 -18.752 -18.778 -0.026 (0) + PbCl2 1.095e-19 1.096e-19 -18.961 -18.960 0.000 34.97 + PbCl3- 8.701e-23 8.198e-23 -22.060 -22.086 -0.026 65.97 + Pb(OH)4-2 4.806e-23 3.786e-23 -22.318 -22.422 -0.104 (0) + PbCl4-2 4.691e-26 3.695e-26 -25.329 -25.432 -0.104 101.43 + Pb2OH+3 2.840e-28 1.661e-28 -27.547 -27.780 -0.233 (0) + Pb3(OH)4+2 1.218e-36 9.591e-37 -35.915 -36.018 -0.104 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite 0.00 -8.48 -8.48 CaCO3 - Cerussite -7.64 -20.77 -13.13 PbCO3 - CH4(g) -142.48 -145.28 -2.80 CH4 - CO2(g) -3.23 -4.69 -1.47 CO2 + Calcite -0.00 -8.48 -8.48 CaCO3 + Cerussite -6.95 -20.08 -13.13 PbCO3 + CH4(g) -142.47 -145.27 -2.80 CH4 + CO2(g) -3.22 -4.69 -1.47 CO2 H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite -7.82 -13.64 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -12.03 0.61 12.64 PbO + Hydrocerussite -7.14 -12.96 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -11.35 1.29 12.64 PbO O2(g) -0.70 -3.59 -2.89 O2 - Pb -44.77 2.40 47.17 Pb - Pb(OH)2 -7.54 0.61 8.15 Pb(OH)2 + Pb -44.09 3.08 47.17 Pb + Pb(OH)2 -6.86 1.29 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1984,38 +1984,38 @@ Mixture 2. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.073e-12 1.211e-12 1.382e-13 -Cerussite -6.19 -19.32 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -6.38 -12.20 -5.82 0.000e+00 0.000e+00 -Litharge -10.59 2.05 12.64 0.000e+00 0.000e+00 +Calcite 0.00 -8.48 -8.48 1.657e-14 1.615e-13 1.449e-13 +Cerussite -5.53 -18.66 -13.13 0.000e+00 0.000e+00 +Hydrocerussite -5.72 -11.54 -5.82 0.000e+00 0.000e+00 +Litharge -9.93 2.71 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - 3.115e-15 Surface + diffuse layer charge, eq + 5.321e-16 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.752e-01 psi, V - 6.821e+00 -F*psi/RT - 9.169e+02 exp(-F*psi/RT) + -1.751e-01 psi, V + 6.817e+00 -F*psi/RT + 9.131e+02 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.143e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.380e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.135e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.372e+01 (= c_DL / c_free if z is +1). Element Moles - C 2.6300e-07 - Ca 5.0014e-04 - Cl 3.7820e-08 - H 2.4032e-07 - O 1.2308e-06 - Pb 8.6111e-15 + C 1.2230e-07 + Ca 5.0007e-04 + Cl 3.7937e-08 + H 9.9285e-08 + O 8.0840e-07 + Pb 4.0009e-14 Sura 1.000e-03 moles @@ -2028,27 +2028,27 @@ Sura Elements Molality Moles - C 9.999e-04 9.999e-08 - Ca 9.961e-04 9.961e-08 - Cl 9.999e-04 9.999e-08 - Pb 8.807e-13 8.807e-17 + C 1.000e-03 1.000e-07 + Ca 9.957e-04 9.957e-08 + Cl 1.000e-03 1.000e-07 + Pb 4.093e-12 4.093e-16 ----------------------------Description of solution---------------------------- - pH = 8.002 Charge balance - pe = 12.620 Adjusted to redox equilibrium + pH = 7.997 Charge balance + pe = 12.625 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 222 Density (g/cm³) = 0.99715 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89160 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.958e-03 + Ionic strength (mol/kgw) = 2.970e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 9.917e-04 - Total CO2 (mol/kg) = 9.999e-04 + Total alkalinity (eq/kg) = 9.913e-04 + Total CO2 (mol/kg) = 1.000e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.376e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.01 + Electrical balance (eq) = 6.040e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 1 (15 overall) Total H = 1.110134e-02 Total O = 5.550971e-03 @@ -2058,52 +2058,52 @@ Sura Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.080e-06 1.017e-06 -5.967 -5.993 -0.026 -4.08 - H+ 1.052e-08 9.955e-09 -7.978 -8.002 -0.024 0.00 + OH- 1.067e-06 1.004e-06 -5.972 -5.998 -0.026 -4.08 + H+ 1.065e-08 1.008e-08 -7.973 -7.997 -0.024 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.279 -145.278 0.000 35.46 -C(4) 9.999e-04 - HCO3- 9.592e-04 9.050e-04 -3.018 -3.043 -0.025 24.60 - CO2 2.025e-05 2.026e-05 -4.694 -4.693 0.000 34.43 - CaHCO3+ 9.501e-06 8.969e-06 -5.022 -5.047 -0.025 9.69 + CH4 0.000e+00 0.000e+00 -145.270 -145.270 0.000 35.46 +C(4) 1.000e-03 + HCO3- 9.655e-04 9.108e-04 -3.015 -3.041 -0.025 24.60 + CO2 2.063e-05 2.064e-05 -4.686 -4.685 0.000 34.43 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CO3-2 5.382e-06 4.263e-06 -5.269 -5.370 -0.101 -3.85 - (CO2)2 7.527e-12 7.532e-12 -11.123 -11.123 0.000 68.87 - PbCO3 8.226e-13 8.231e-13 -12.085 -12.085 0.000 (0) - Pb(CO3)2-2 1.118e-14 8.814e-15 -13.951 -14.055 -0.103 (0) - PbHCO3+ 8.477e-15 7.987e-15 -14.072 -14.098 -0.026 (0) -Ca 9.961e-04 - Ca+2 9.810e-04 7.768e-04 -3.008 -3.110 -0.101 -18.07 - CaHCO3+ 9.501e-06 8.969e-06 -5.022 -5.047 -0.025 9.69 + CO3-2 5.353e-06 4.238e-06 -5.271 -5.373 -0.101 -3.85 + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + (CO2)2 7.814e-12 7.819e-12 -11.107 -11.107 0.000 68.87 + PbCO3 3.823e-12 3.825e-12 -11.418 -11.417 0.000 (0) + Pb(CO3)2-2 5.170e-14 4.072e-14 -13.287 -13.390 -0.104 (0) + PbHCO3+ 3.988e-14 3.757e-14 -13.399 -13.425 -0.026 (0) +Ca 9.957e-04 + Ca+2 9.872e-04 7.813e-04 -3.006 -3.107 -0.102 -18.07 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.374e-08 1.295e-08 -7.862 -7.888 -0.026 (0) -Cl 9.999e-04 - Cl- 9.999e-04 9.418e-04 -3.000 -3.026 -0.026 18.10 - HCl 3.221e-12 3.230e-12 -11.492 -11.491 0.001 (0) - PbCl+ 4.421e-16 4.166e-16 -15.354 -15.380 -0.026 7.97 - PbCl2 6.214e-19 6.219e-19 -18.207 -18.206 0.000 34.97 - PbCl3- 4.938e-22 4.652e-22 -21.306 -21.332 -0.026 65.97 - PbCl4-2 2.661e-25 2.097e-25 -24.575 -24.678 -0.103 101.43 + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + CaOH+ 1.366e-08 1.287e-08 -7.865 -7.891 -0.026 (0) +Cl 1.000e-03 + Cl- 1.000e-03 9.418e-04 -3.000 -3.026 -0.026 18.10 + HCl 3.260e-12 3.270e-12 -11.487 -11.486 0.001 (0) + PbCl+ 2.067e-15 1.947e-15 -14.685 -14.711 -0.026 7.97 + PbCl2 2.904e-18 2.906e-18 -17.537 -17.537 0.000 34.97 + PbCl3- 2.308e-21 2.174e-21 -20.637 -20.663 -0.026 65.97 + PbCl4-2 1.244e-24 9.800e-25 -23.905 -24.009 -0.104 101.43 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 O(0) 5.108e-04 O2 2.554e-04 2.556e-04 -3.593 -3.592 0.000 30.40 -Pb 8.807e-13 - PbCO3 8.226e-13 8.231e-13 -12.085 -12.085 0.000 (0) - PbOH+ 2.309e-14 2.176e-14 -13.636 -13.662 -0.026 (0) - Pb+2 1.410e-14 1.111e-14 -13.851 -13.954 -0.103 -15.47 - Pb(CO3)2-2 1.118e-14 8.814e-15 -13.951 -14.055 -0.103 (0) - PbHCO3+ 8.477e-15 7.987e-15 -14.072 -14.098 -0.026 (0) - Pb(OH)2 8.498e-16 8.503e-16 -15.071 -15.070 0.000 (0) - PbCl+ 4.421e-16 4.166e-16 -15.354 -15.380 -0.026 7.97 - Pb(OH)3- 1.041e-18 9.806e-19 -17.983 -18.008 -0.026 (0) - PbCl2 6.214e-19 6.219e-19 -18.207 -18.206 0.000 34.97 - PbCl3- 4.938e-22 4.652e-22 -21.306 -21.332 -0.026 65.97 - Pb(OH)4-2 2.863e-22 2.257e-22 -21.543 -21.647 -0.103 (0) - PbCl4-2 2.661e-25 2.097e-25 -24.575 -24.678 -0.103 101.43 - Pb2OH+3 9.249e-27 5.413e-27 -26.034 -26.267 -0.233 (0) - Pb3(OH)4+2 2.335e-34 1.840e-34 -33.632 -33.735 -0.103 (0) +Pb 4.093e-12 + PbCO3 3.823e-12 3.825e-12 -11.418 -11.417 0.000 (0) + PbOH+ 1.066e-13 1.005e-13 -12.972 -12.998 -0.026 (0) + Pb+2 6.593e-14 5.193e-14 -13.181 -13.285 -0.104 -15.47 + Pb(CO3)2-2 5.170e-14 4.072e-14 -13.287 -13.390 -0.104 (0) + PbHCO3+ 3.988e-14 3.757e-14 -13.399 -13.425 -0.026 (0) + Pb(OH)2 3.876e-15 3.878e-15 -14.412 -14.411 0.000 (0) + PbCl+ 2.067e-15 1.947e-15 -14.685 -14.711 -0.026 7.97 + Pb(OH)3- 4.690e-18 4.418e-18 -17.329 -17.355 -0.026 (0) + PbCl2 2.904e-18 2.906e-18 -17.537 -17.537 0.000 34.97 + PbCl3- 2.308e-21 2.174e-21 -20.637 -20.663 -0.026 65.97 + Pb(OH)4-2 1.275e-21 1.004e-21 -20.895 -20.998 -0.104 (0) + PbCl4-2 1.244e-24 9.800e-25 -23.905 -24.009 -0.104 101.43 + Pb2OH+3 1.998e-25 1.168e-25 -24.699 -24.932 -0.233 (0) + Pb3(OH)4+2 2.272e-32 1.790e-32 -31.644 -31.747 -0.104 (0) ------------------------------Saturation indices------------------------------- @@ -2111,16 +2111,16 @@ Pb 8.807e-13 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - Cerussite -6.19 -19.32 -13.13 PbCO3 - CH4(g) -142.48 -145.28 -2.80 CH4 - CO2(g) -3.23 -4.69 -1.47 CO2 + Cerussite -5.53 -18.66 -13.13 PbCO3 + CH4(g) -142.47 -145.27 -2.80 CH4 + CO2(g) -3.22 -4.69 -1.47 CO2 H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite -6.38 -12.20 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -10.59 2.05 12.64 PbO + Hydrocerussite -5.72 -11.54 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -9.93 2.71 12.64 PbO O2(g) -0.70 -3.59 -2.89 O2 - Pb -43.33 3.85 47.17 Pb - Pb(OH)2 -6.10 2.05 8.15 Pb(OH)2 + Pb -42.67 4.50 47.17 Pb + Pb(OH)2 -5.44 2.71 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2140,38 +2140,38 @@ Mixture 3. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.073e-12 2.981e-12 1.909e-12 -Cerussite -4.83 -17.96 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -5.01 -10.83 -5.82 0.000e+00 0.000e+00 -Litharge -9.22 3.42 12.64 0.000e+00 0.000e+00 +Calcite 0.00 -8.48 -8.48 1.657e-14 3.114e-12 3.098e-12 +Cerussite -4.19 -17.32 -13.13 0.000e+00 0.000e+00 +Hydrocerussite -4.38 -10.20 -5.82 0.000e+00 0.000e+00 +Litharge -8.59 4.04 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - 5.097e-15 Surface + diffuse layer charge, eq + 6.236e-16 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.752e-01 psi, V - 6.821e+00 -F*psi/RT - 9.169e+02 exp(-F*psi/RT) + -1.751e-01 psi, V + 6.817e+00 -F*psi/RT + 9.133e+02 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.143e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.380e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.135e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.372e+01 (= c_DL / c_free if z is +1). Element Moles - C 2.6298e-07 - Ca 5.0014e-04 - Cl 3.7814e-08 - H 2.4031e-07 - O 1.2305e-06 - Pb 2.0085e-13 + C 1.2228e-07 + Ca 5.0007e-04 + Cl 3.7927e-08 + H 9.9266e-08 + O 8.0801e-07 + Pb 8.6584e-13 Sura 1.000e-03 moles @@ -2185,26 +2185,26 @@ Sura Elements Molality Moles C 9.999e-04 9.999e-08 - Ca 9.960e-04 9.960e-08 + Ca 9.955e-04 9.955e-08 Cl 9.998e-04 9.998e-08 - Pb 2.054e-11 2.054e-15 + Pb 8.857e-11 8.857e-15 ----------------------------Description of solution---------------------------- - pH = 8.002 Charge balance - pe = 12.620 Adjusted to redox equilibrium + pH = 7.997 Charge balance + pe = 12.625 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 222 Density (g/cm³) = 0.99715 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89160 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.957e-03 + Ionic strength (mol/kgw) = 2.969e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 9.917e-04 + Total alkalinity (eq/kg) = 9.912e-04 Total CO2 (mol/kg) = 9.999e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.379e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.01 + Electrical balance (eq) = 5.994e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 1 (15 overall) Total H = 1.110134e-02 Total O = 5.550971e-03 @@ -2214,52 +2214,52 @@ Sura Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.080e-06 1.017e-06 -5.967 -5.993 -0.026 -4.08 - H+ 1.052e-08 9.954e-09 -7.978 -8.002 -0.024 0.00 + OH- 1.067e-06 1.005e-06 -5.972 -5.998 -0.026 -4.08 + H+ 1.065e-08 1.008e-08 -7.973 -7.997 -0.024 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.278 -145.278 0.000 35.46 + CH4 0.000e+00 0.000e+00 -145.270 -145.270 0.000 35.46 C(4) 9.999e-04 - HCO3- 9.592e-04 9.049e-04 -3.018 -3.043 -0.025 24.60 - CO2 2.025e-05 2.025e-05 -4.694 -4.693 0.000 34.43 - CaHCO3+ 9.501e-06 8.968e-06 -5.022 -5.047 -0.025 9.69 + HCO3- 9.654e-04 9.107e-04 -3.015 -3.041 -0.025 24.60 + CO2 2.062e-05 2.063e-05 -4.686 -4.685 0.000 34.43 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CO3-2 5.382e-06 4.263e-06 -5.269 -5.370 -0.101 -3.85 - PbCO3 1.919e-11 1.920e-11 -10.717 -10.717 0.000 (0) - (CO2)2 7.525e-12 7.530e-12 -11.124 -11.123 0.000 68.87 - Pb(CO3)2-2 2.609e-13 2.056e-13 -12.584 -12.687 -0.103 (0) - PbHCO3+ 1.977e-13 1.863e-13 -12.704 -12.730 -0.026 (0) -Ca 9.960e-04 - Ca+2 9.809e-04 7.768e-04 -3.008 -3.110 -0.101 -18.07 - CaHCO3+ 9.501e-06 8.968e-06 -5.022 -5.047 -0.025 9.69 + CO3-2 5.353e-06 4.239e-06 -5.271 -5.373 -0.101 -3.85 + CaHCO3+ 2.908e-06 2.744e-06 -5.536 -5.562 -0.025 122.66 + PbCO3 8.272e-11 8.278e-11 -10.082 -10.082 0.000 (0) + (CO2)2 7.808e-12 7.813e-12 -11.107 -11.107 0.000 68.87 + Pb(CO3)2-2 1.119e-12 8.814e-13 -11.951 -12.055 -0.104 (0) + PbHCO3+ 8.629e-13 8.129e-13 -12.064 -12.090 -0.026 (0) +Ca 9.955e-04 + Ca+2 9.870e-04 7.812e-04 -3.006 -3.107 -0.102 -18.07 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.374e-08 1.295e-08 -7.862 -7.888 -0.026 (0) + CaHCO3+ 2.908e-06 2.744e-06 -5.536 -5.562 -0.025 122.66 + CaOH+ 1.366e-08 1.287e-08 -7.865 -7.891 -0.026 (0) Cl 9.998e-04 - Cl- 9.998e-04 9.417e-04 -3.000 -3.026 -0.026 18.10 - HCl 3.220e-12 3.229e-12 -11.492 -11.491 0.001 (0) - PbCl+ 1.031e-14 9.715e-15 -13.987 -14.013 -0.026 7.97 - PbCl2 1.449e-17 1.450e-17 -16.839 -16.839 0.000 34.97 - PbCl3- 1.151e-20 1.085e-20 -19.939 -19.965 -0.026 65.97 - PbCl4-2 6.204e-24 4.889e-24 -23.207 -23.311 -0.103 101.43 + Cl- 9.998e-04 9.416e-04 -3.000 -3.026 -0.026 18.10 + HCl 3.259e-12 3.268e-12 -11.487 -11.486 0.001 (0) + PbCl+ 4.471e-14 4.212e-14 -13.350 -13.375 -0.026 7.97 + PbCl2 6.282e-17 6.286e-17 -16.202 -16.202 0.000 34.97 + PbCl3- 4.991e-20 4.702e-20 -19.302 -19.328 -0.026 65.97 + PbCl4-2 2.690e-23 2.119e-23 -22.570 -22.674 -0.104 101.43 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 O(0) 5.104e-04 O2 2.552e-04 2.554e-04 -3.593 -3.593 0.000 30.40 -Pb 2.054e-11 - PbCO3 1.919e-11 1.920e-11 -10.717 -10.717 0.000 (0) - PbOH+ 5.387e-13 5.076e-13 -12.269 -12.295 -0.026 (0) - Pb+2 3.288e-13 2.591e-13 -12.483 -12.586 -0.103 -15.47 - Pb(CO3)2-2 2.609e-13 2.056e-13 -12.584 -12.687 -0.103 (0) - PbHCO3+ 1.977e-13 1.863e-13 -12.704 -12.730 -0.026 (0) - Pb(OH)2 1.982e-14 1.984e-14 -13.703 -13.703 0.000 (0) - PbCl+ 1.031e-14 9.715e-15 -13.987 -14.013 -0.026 7.97 - Pb(OH)3- 2.428e-17 2.288e-17 -16.615 -16.641 -0.026 (0) - PbCl2 1.449e-17 1.450e-17 -16.839 -16.839 0.000 34.97 - PbCl3- 1.151e-20 1.085e-20 -19.939 -19.965 -0.026 65.97 - Pb(OH)4-2 6.680e-21 5.265e-21 -20.175 -20.279 -0.103 (0) - PbCl4-2 6.204e-24 4.889e-24 -23.207 -23.311 -0.103 101.43 - Pb2OH+3 5.031e-24 2.944e-24 -23.298 -23.531 -0.233 (0) - Pb3(OH)4+2 2.964e-30 2.336e-30 -29.528 -29.632 -0.103 (0) +Pb 8.857e-11 + PbCO3 8.272e-11 8.278e-11 -10.082 -10.082 0.000 (0) + PbOH+ 2.308e-12 2.175e-12 -11.637 -11.663 -0.026 (0) + Pb+2 1.427e-12 1.124e-12 -11.846 -11.949 -0.104 -15.47 + Pb(CO3)2-2 1.119e-12 8.814e-13 -11.951 -12.055 -0.104 (0) + PbHCO3+ 8.629e-13 8.129e-13 -12.064 -12.090 -0.026 (0) + Pb(OH)2 8.391e-14 8.396e-14 -13.076 -13.076 0.000 (0) + PbCl+ 4.471e-14 4.212e-14 -13.350 -13.375 -0.026 7.97 + Pb(OH)3- 1.016e-16 9.568e-17 -15.993 -16.019 -0.026 (0) + PbCl2 6.282e-17 6.286e-17 -16.202 -16.202 0.000 34.97 + PbCl3- 4.991e-20 4.702e-20 -19.302 -19.328 -0.026 65.97 + Pb(OH)4-2 2.761e-20 2.175e-20 -19.559 -19.662 -0.104 (0) + Pb2OH+3 9.358e-23 5.471e-23 -22.029 -22.262 -0.233 (0) + PbCl4-2 2.690e-23 2.119e-23 -22.570 -22.674 -0.104 101.43 + Pb3(OH)4+2 2.304e-28 1.815e-28 -27.638 -27.741 -0.104 (0) ------------------------------Saturation indices------------------------------- @@ -2267,16 +2267,16 @@ Pb 2.054e-11 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - Cerussite -4.83 -17.96 -13.13 PbCO3 - CH4(g) -142.48 -145.28 -2.80 CH4 - CO2(g) -3.23 -4.69 -1.47 CO2 + Cerussite -4.19 -17.32 -13.13 PbCO3 + CH4(g) -142.47 -145.27 -2.80 CH4 + CO2(g) -3.22 -4.69 -1.47 CO2 H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite -5.01 -10.83 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -9.22 3.42 12.64 PbO + Hydrocerussite -4.38 -10.20 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -8.59 4.04 12.64 PbO O2(g) -0.70 -3.59 -2.89 O2 - Pb -41.96 5.21 47.17 Pb - Pb(OH)2 -4.73 3.42 8.15 Pb(OH)2 + Pb -41.33 5.84 47.17 Pb + Pb(OH)2 -4.11 4.04 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2296,38 +2296,38 @@ Mixture 4. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.073e-12 3.030e-11 2.923e-11 -Cerussite -3.52 -16.65 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -3.71 -9.53 -5.82 0.000e+00 0.000e+00 -Litharge -7.92 4.72 12.64 0.000e+00 0.000e+00 +Calcite 0.00 -8.48 -8.48 1.657e-14 3.785e-11 3.783e-11 +Cerussite -2.95 -16.08 -13.13 0.000e+00 0.000e+00 +Hydrocerussite -3.13 -8.95 -5.82 0.000e+00 0.000e+00 +Litharge -7.34 5.29 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - 1.785e-15 Surface + diffuse layer charge, eq + 1.530e-15 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.753e-01 psi, V - 6.822e+00 -F*psi/RT - 9.175e+02 exp(-F*psi/RT) + -1.752e-01 psi, V + 6.818e+00 -F*psi/RT + 9.145e+02 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.144e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.380e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.137e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.374e+01 (= c_DL / c_free if z is +1). Element Moles - C 2.6275e-07 - Ca 5.0014e-04 - Cl 3.7773e-08 - H 2.4011e-07 - O 1.2277e-06 - Pb 4.0246e-12 + C 1.2200e-07 + Ca 5.0007e-04 + Cl 3.7859e-08 + H 9.9062e-08 + O 8.0513e-07 + Pb 1.5266e-11 Sura 1.000e-03 moles @@ -2340,27 +2340,27 @@ Sura Elements Molality Moles - C 9.993e-04 9.993e-08 - Ca 9.954e-04 9.954e-08 - Cl 9.991e-04 9.991e-08 - Pb 4.116e-10 4.116e-14 + C 9.983e-04 9.983e-08 + Ca 9.942e-04 9.942e-08 + Cl 9.987e-04 9.987e-08 + Pb 1.561e-09 1.561e-13 ----------------------------Description of solution---------------------------- - pH = 8.002 Charge balance - pe = 12.619 Adjusted to redox equilibrium + pH = 7.998 Charge balance + pe = 12.623 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 222 Density (g/cm³) = 0.99715 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89160 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.956e-03 + Ionic strength (mol/kgw) = 2.965e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 9.911e-04 - Total CO2 (mol/kg) = 9.993e-04 + Total alkalinity (eq/kg) = 9.898e-04 + Total CO2 (mol/kg) = 9.983e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.424e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.01 + Electrical balance (eq) = 6.002e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 1 (15 overall) Total H = 1.110134e-02 Total O = 5.550970e-03 @@ -2370,52 +2370,52 @@ Sura Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.081e-06 1.018e-06 -5.966 -5.992 -0.026 -4.08 - H+ 1.051e-08 9.943e-09 -7.979 -8.002 -0.024 0.00 + OH- 1.070e-06 1.007e-06 -5.971 -5.997 -0.026 -4.08 + H+ 1.062e-08 1.005e-08 -7.974 -7.998 -0.024 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.275 -145.274 0.000 35.46 -C(4) 9.993e-04 - HCO3- 9.587e-04 9.044e-04 -3.018 -3.044 -0.025 24.60 - CO2 2.021e-05 2.022e-05 -4.694 -4.694 0.000 34.43 - CaHCO3+ 9.490e-06 8.958e-06 -5.023 -5.048 -0.025 9.69 + CH4 0.000e+00 0.000e+00 -145.268 -145.267 0.000 35.46 +C(4) 9.983e-04 + HCO3- 9.640e-04 9.093e-04 -3.016 -3.041 -0.025 24.60 + CO2 2.054e-05 2.055e-05 -4.687 -4.687 0.000 34.43 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CO3-2 5.385e-06 4.266e-06 -5.269 -5.370 -0.101 -3.85 - PbCO3 3.844e-10 3.847e-10 -9.415 -9.415 0.000 (0) - (CO2)2 7.499e-12 7.505e-12 -11.125 -11.125 0.000 68.87 - Pb(CO3)2-2 5.230e-12 4.122e-12 -11.282 -11.385 -0.103 (0) - PbHCO3+ 3.957e-12 3.728e-12 -11.403 -11.429 -0.026 (0) -Ca 9.954e-04 - Ca+2 9.803e-04 7.763e-04 -3.009 -3.110 -0.101 -18.07 - CaHCO3+ 9.490e-06 8.958e-06 -5.023 -5.048 -0.025 9.69 + CO3-2 5.359e-06 4.244e-06 -5.271 -5.372 -0.101 -3.85 + CaHCO3+ 2.900e-06 2.737e-06 -5.538 -5.563 -0.025 122.66 + PbCO3 1.458e-09 1.459e-09 -8.836 -8.836 0.000 (0) + Pb(CO3)2-2 1.975e-11 1.556e-11 -10.705 -10.808 -0.104 (0) + PbHCO3+ 1.517e-11 1.429e-11 -10.819 -10.845 -0.026 (0) + (CO2)2 7.743e-12 7.748e-12 -11.111 -11.111 0.000 68.87 +Ca 9.942e-04 + Ca+2 9.857e-04 7.803e-04 -3.006 -3.108 -0.101 -18.07 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.375e-08 1.296e-08 -7.862 -7.888 -0.026 (0) -Cl 9.991e-04 - Cl- 9.991e-04 9.410e-04 -3.000 -3.026 -0.026 18.10 - HCl 3.214e-12 3.223e-12 -11.493 -11.492 0.001 (0) - PbCl+ 2.063e-13 1.944e-13 -12.685 -12.711 -0.026 7.97 - PbCl2 2.897e-16 2.899e-16 -15.538 -15.538 0.000 34.97 - PbCl3- 2.300e-19 2.167e-19 -18.638 -18.664 -0.026 65.97 - PbCl4-2 1.238e-22 9.761e-23 -21.907 -22.010 -0.103 101.43 + CaHCO3+ 2.900e-06 2.737e-06 -5.538 -5.563 -0.025 122.66 + CaOH+ 1.368e-08 1.289e-08 -7.864 -7.890 -0.026 (0) +Cl 9.987e-04 + Cl- 9.987e-04 9.406e-04 -3.001 -3.027 -0.026 18.10 + HCl 3.246e-12 3.256e-12 -11.489 -11.487 0.001 (0) + PbCl+ 7.865e-13 7.410e-13 -12.104 -12.130 -0.026 7.97 + PbCl2 1.104e-15 1.105e-15 -14.957 -14.957 0.000 34.97 + PbCl3- 8.759e-19 8.252e-19 -18.058 -18.083 -0.026 65.97 + PbCl4-2 4.715e-22 3.715e-22 -21.326 -21.430 -0.104 101.43 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.393 -44.393 0.000 28.61 O(0) 5.081e-04 - O2 2.541e-04 2.542e-04 -3.595 -3.595 0.000 30.40 -Pb 4.116e-10 - PbCO3 3.844e-10 3.847e-10 -9.415 -9.415 0.000 (0) - PbOH+ 1.080e-11 1.018e-11 -10.967 -10.992 -0.026 (0) - Pb+2 6.584e-12 5.189e-12 -11.182 -11.285 -0.103 -15.47 - Pb(CO3)2-2 5.230e-12 4.122e-12 -11.282 -11.385 -0.103 (0) - PbHCO3+ 3.957e-12 3.728e-12 -11.403 -11.429 -0.026 (0) - Pb(OH)2 3.979e-13 3.981e-13 -12.400 -12.400 0.000 (0) - PbCl+ 2.063e-13 1.944e-13 -12.685 -12.711 -0.026 7.97 - Pb(OH)3- 4.879e-16 4.597e-16 -15.312 -15.338 -0.026 (0) - PbCl2 2.897e-16 2.899e-16 -15.538 -15.538 0.000 34.97 - PbCl3- 2.300e-19 2.167e-19 -18.638 -18.664 -0.026 65.97 - Pb(OH)4-2 1.344e-19 1.059e-19 -18.872 -18.975 -0.103 (0) - Pb2OH+3 2.020e-21 1.182e-21 -20.695 -20.927 -0.233 (0) - PbCl4-2 1.238e-22 9.761e-23 -21.907 -22.010 -0.103 101.43 - Pb3(OH)4+2 2.391e-26 1.884e-26 -25.621 -25.725 -0.103 (0) + O2 2.540e-04 2.542e-04 -3.595 -3.595 0.000 30.40 +Pb 1.561e-09 + PbCO3 1.458e-09 1.459e-09 -8.836 -8.836 0.000 (0) + PbOH+ 4.075e-11 3.840e-11 -10.390 -10.416 -0.026 (0) + Pb+2 2.512e-11 1.979e-11 -10.600 -10.704 -0.104 -15.47 + Pb(CO3)2-2 1.975e-11 1.556e-11 -10.705 -10.808 -0.104 (0) + PbHCO3+ 1.517e-11 1.429e-11 -10.819 -10.845 -0.026 (0) + Pb(OH)2 1.485e-12 1.486e-12 -11.828 -11.828 0.000 (0) + PbCl+ 7.865e-13 7.410e-13 -12.104 -12.130 -0.026 7.97 + Pb(OH)3- 1.803e-15 1.698e-15 -14.744 -14.770 -0.026 (0) + PbCl2 1.104e-15 1.105e-15 -14.957 -14.957 0.000 34.97 + PbCl3- 8.759e-19 8.252e-19 -18.058 -18.083 -0.026 65.97 + Pb(OH)4-2 4.914e-19 3.871e-19 -18.309 -18.412 -0.104 (0) + Pb2OH+3 2.909e-20 1.701e-20 -19.536 -19.769 -0.233 (0) + PbCl4-2 4.715e-22 3.715e-22 -21.326 -21.430 -0.104 101.43 + Pb3(OH)4+2 1.271e-24 1.002e-24 -23.896 -23.999 -0.104 (0) ------------------------------Saturation indices------------------------------- @@ -2423,16 +2423,16 @@ Pb 4.116e-10 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - Cerussite -3.52 -16.65 -13.13 PbCO3 + Cerussite -2.95 -16.08 -13.13 PbCO3 CH4(g) -142.47 -145.27 -2.80 CH4 - CO2(g) -3.23 -4.69 -1.47 CO2 + CO2(g) -3.22 -4.69 -1.47 CO2 H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite -3.71 -9.53 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -7.92 4.72 12.64 PbO + Hydrocerussite -3.13 -8.95 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -7.34 5.29 12.64 PbO O2(g) -0.70 -3.59 -2.89 O2 - Pb -40.66 6.52 47.17 Pb - Pb(OH)2 -3.43 4.72 8.15 Pb(OH)2 + Pb -40.08 7.09 47.17 Pb + Pb(OH)2 -2.86 5.29 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2452,38 +2452,38 @@ Mixture 5. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.073e-12 3.413e-10 3.402e-10 -Cerussite -2.30 -15.43 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -2.48 -8.30 -5.82 0.000e+00 0.000e+00 -Litharge -6.68 5.96 12.64 0.000e+00 0.000e+00 +Calcite 0.00 -8.48 -8.48 1.657e-14 3.324e-10 3.324e-10 +Cerussite -1.82 -14.95 -13.13 0.000e+00 0.000e+00 +Hydrocerussite -2.00 -7.82 -5.82 0.000e+00 0.000e+00 +Litharge -6.20 6.44 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - 2.092e-15 Surface + diffuse layer charge, eq + 1.933e-15 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² -1.754e-01 psi, V - 6.827e+00 -F*psi/RT - 9.223e+02 exp(-F*psi/RT) + 6.828e+00 -F*psi/RT + 9.229e+02 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.150e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.387e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.149e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.385e+01 (= c_DL / c_free if z is +1). Element Moles - C 2.6017e-07 - Ca 5.0014e-04 - Cl 3.7547e-08 - H 2.3787e-07 - O 1.2089e-06 - Pb 6.8121e-11 + C 1.1955e-07 + Ca 5.0007e-04 + Cl 3.7516e-08 + H 9.7280e-08 + O 7.8715e-07 + Pb 2.0622e-10 Sura 1.000e-03 moles @@ -2496,30 +2496,30 @@ Sura Elements Molality Moles - C 9.919e-04 9.919e-08 - Ca 9.902e-04 9.902e-08 - Cl 9.957e-04 9.957e-08 - Pb 6.965e-09 6.965e-13 + C 9.837e-04 9.837e-08 + Ca 9.851e-04 9.851e-08 + Cl 9.942e-04 9.942e-08 + Pb 2.108e-08 2.108e-12 ----------------------------Description of solution---------------------------- pH = 8.008 Charge balance pe = 12.611 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 221 + Specific Conductance (µS/cm, 25°C) = 220 Density (g/cm³) = 0.99715 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89159 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.940e-03 + Ionic strength (mol/kgw) = 2.938e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 9.841e-04 - Total CO2 (mol/kg) = 9.919e-04 + Total alkalinity (eq/kg) = 9.760e-04 + Total CO2 (mol/kg) = 9.837e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.393e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.01 + Electrical balance (eq) = 6.228e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 1 (15 overall) Total H = 1.110134e-02 - Total O = 5.550967e-03 + Total O = 5.550965e-03 ----------------------------Distribution of species---------------------------- @@ -2530,48 +2530,48 @@ Sura H+ 1.038e-08 9.826e-09 -7.984 -8.008 -0.024 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.261 -145.261 0.000 35.46 -C(4) 9.919e-04 - HCO3- 9.517e-04 8.980e-04 -3.022 -3.047 -0.025 24.60 - CO2 1.983e-05 1.984e-05 -4.703 -4.702 0.000 34.43 - CaHCO3+ 9.377e-06 8.853e-06 -5.028 -5.053 -0.025 9.69 + CH4 0.000e+00 0.000e+00 -145.262 -145.262 0.000 35.46 +C(4) 9.837e-04 + HCO3- 9.501e-04 8.965e-04 -3.022 -3.047 -0.025 24.60 + CO2 1.980e-05 1.981e-05 -4.703 -4.703 0.000 34.43 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CO3-2 5.407e-06 4.286e-06 -5.267 -5.368 -0.101 -3.85 - PbCO3 6.505e-09 6.509e-09 -8.187 -8.186 0.000 (0) - Pb(CO3)2-2 8.885e-11 7.007e-11 -10.051 -10.154 -0.103 (0) - PbHCO3+ 6.615e-11 6.234e-11 -10.179 -10.205 -0.026 (0) - (CO2)2 7.220e-12 7.225e-12 -11.141 -11.141 0.000 68.87 -Ca 9.902e-04 - Ca+2 9.752e-04 7.727e-04 -3.011 -3.112 -0.101 -18.07 - CaHCO3+ 9.377e-06 8.853e-06 -5.028 -5.053 -0.025 9.69 + CO3-2 5.398e-06 4.279e-06 -5.268 -5.369 -0.101 -3.85 + CaHCO3+ 2.835e-06 2.676e-06 -5.547 -5.572 -0.025 122.66 + PbCO3 1.969e-08 1.970e-08 -7.706 -7.705 0.000 (0) + Pb(CO3)2-2 2.685e-10 2.118e-10 -9.571 -9.674 -0.103 (0) + PbHCO3+ 2.002e-10 1.887e-10 -9.698 -9.724 -0.026 (0) + (CO2)2 7.196e-12 7.201e-12 -11.143 -11.143 0.000 68.87 +Ca 9.851e-04 + Ca+2 9.767e-04 7.739e-04 -3.010 -3.111 -0.101 -18.07 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.385e-08 1.305e-08 -7.859 -7.884 -0.026 (0) -Cl 9.957e-04 - Cl- 9.957e-04 9.380e-04 -3.002 -3.028 -0.026 18.10 - PbCl+ 3.463e-12 3.263e-12 -11.461 -11.486 -0.026 7.97 - HCl 3.166e-12 3.175e-12 -11.500 -11.498 0.001 (0) - PbCl2 4.848e-15 4.851e-15 -14.314 -14.314 0.000 34.97 - PbCl3- 3.836e-18 3.615e-18 -17.416 -17.442 -0.026 65.97 - PbCl4-2 2.058e-21 1.623e-21 -20.687 -20.790 -0.103 101.43 + CaHCO3+ 2.835e-06 2.676e-06 -5.547 -5.572 -0.025 122.66 + CaOH+ 1.387e-08 1.307e-08 -7.858 -7.884 -0.026 (0) +Cl 9.942e-04 + Cl- 9.942e-04 9.366e-04 -3.003 -3.028 -0.026 18.10 + PbCl+ 1.048e-11 9.879e-12 -10.980 -11.005 -0.026 7.97 + HCl 3.161e-12 3.170e-12 -11.500 -11.499 0.001 (0) + PbCl2 1.465e-14 1.466e-14 -13.834 -13.834 0.000 34.97 + PbCl3- 1.158e-17 1.091e-17 -16.936 -16.962 -0.026 65.97 + PbCl4-2 6.201e-21 4.891e-21 -20.208 -20.311 -0.103 101.43 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.387 -44.387 0.000 28.61 O(0) 4.955e-04 O2 2.478e-04 2.479e-04 -3.606 -3.606 0.000 30.40 -Pb 6.965e-09 - PbCO3 6.505e-09 6.509e-09 -8.187 -8.186 0.000 (0) - PbOH+ 1.840e-10 1.734e-10 -9.735 -9.761 -0.026 (0) - Pb+2 1.108e-10 8.740e-11 -9.955 -10.059 -0.103 -15.47 - Pb(CO3)2-2 8.885e-11 7.007e-11 -10.051 -10.154 -0.103 (0) - PbHCO3+ 6.615e-11 6.234e-11 -10.179 -10.205 -0.026 (0) - Pb(OH)2 6.861e-12 6.866e-12 -11.164 -11.163 0.000 (0) - PbCl+ 3.463e-12 3.263e-12 -11.461 -11.486 -0.026 7.97 - Pb(OH)3- 8.512e-15 8.022e-15 -14.070 -14.096 -0.026 (0) - PbCl2 4.848e-15 4.851e-15 -14.314 -14.314 0.000 34.97 - PbCl3- 3.836e-18 3.615e-18 -17.416 -17.442 -0.026 65.97 - Pb(OH)4-2 2.371e-18 1.870e-18 -17.625 -17.728 -0.103 (0) - Pb2OH+3 5.789e-19 3.393e-19 -18.237 -18.469 -0.232 (0) - PbCl4-2 2.058e-21 1.623e-21 -20.687 -20.790 -0.103 101.43 - Pb3(OH)4+2 1.197e-22 9.437e-23 -21.922 -22.025 -0.103 (0) +Pb 2.108e-08 + PbCO3 1.969e-08 1.970e-08 -7.706 -7.705 0.000 (0) + PbOH+ 5.579e-10 5.258e-10 -9.253 -9.279 -0.026 (0) + Pb+2 3.359e-10 2.650e-10 -9.474 -9.577 -0.103 -15.47 + Pb(CO3)2-2 2.685e-10 2.118e-10 -9.571 -9.674 -0.103 (0) + PbHCO3+ 2.002e-10 1.887e-10 -9.698 -9.724 -0.026 (0) + Pb(OH)2 2.080e-11 2.082e-11 -10.682 -10.682 0.000 (0) + PbCl+ 1.048e-11 9.879e-12 -10.980 -11.005 -0.026 7.97 + Pb(OH)3- 2.581e-14 2.432e-14 -13.588 -13.614 -0.026 (0) + PbCl2 1.465e-14 1.466e-14 -13.834 -13.834 0.000 34.97 + PbCl3- 1.158e-17 1.091e-17 -16.936 -16.962 -0.026 65.97 + Pb(OH)4-2 7.190e-18 5.670e-18 -17.143 -17.246 -0.103 (0) + Pb2OH+3 5.320e-18 3.119e-18 -17.274 -17.506 -0.232 (0) + PbCl4-2 6.201e-21 4.891e-21 -20.208 -20.311 -0.103 101.43 + Pb3(OH)4+2 3.335e-21 2.630e-21 -20.477 -20.580 -0.103 (0) ------------------------------Saturation indices------------------------------- @@ -2579,16 +2579,16 @@ Pb 6.965e-09 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - Cerussite -2.30 -15.43 -13.13 PbCO3 + Cerussite -1.82 -14.95 -13.13 PbCO3 CH4(g) -142.46 -145.26 -2.80 CH4 - CO2(g) -3.23 -4.70 -1.47 CO2 + CO2(g) -3.24 -4.70 -1.47 CO2 H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite -2.48 -8.30 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -6.68 5.96 12.64 PbO + Hydrocerussite -2.00 -7.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -6.20 6.44 12.64 PbO O2(g) -0.71 -3.61 -2.89 O2 - Pb -39.41 7.76 47.17 Pb - Pb(OH)2 -2.19 5.96 8.15 Pb(OH)2 + Pb -38.93 8.24 47.17 Pb + Pb(OH)2 -1.71 6.44 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2608,38 +2608,38 @@ Mixture 6. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.073e-12 2.179e-09 2.178e-09 -Cerussite -1.15 -14.28 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -1.31 -7.13 -5.82 0.000e+00 0.000e+00 -Litharge -5.46 7.18 12.64 0.000e+00 0.000e+00 +Calcite 0.00 -8.48 -8.48 1.657e-14 1.148e-09 1.148e-09 +Cerussite -0.86 -13.99 -13.13 0.000e+00 0.000e+00 +Hydrocerussite -1.00 -6.82 -5.82 0.000e+00 0.000e+00 +Litharge -5.12 7.51 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - 1.655e-15 Surface + diffuse layer charge, eq + 1.711e-15 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.763e-01 psi, V - 6.863e+00 -F*psi/RT - 9.567e+02 exp(-F*psi/RT) + -1.768e-01 psi, V + 6.883e+00 -F*psi/RT + 9.752e+02 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.197e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.431e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.220e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.452e+01 (= c_DL / c_free if z is +1). Element Moles - C 2.3781e-07 - Ca 5.0013e-04 - Cl 3.6648e-08 - H 2.1834e-07 - O 1.0980e-06 - Pb 9.5066e-10 + C 1.0331e-07 + Ca 5.0006e-04 + Cl 3.6261e-08 + H 8.5224e-08 + O 6.9600e-07 + Pb 1.8876e-09 Sura 1.000e-03 moles @@ -2652,82 +2652,82 @@ Sura Elements Molality Moles - C 9.226e-04 9.226e-08 - Ca 9.542e-04 9.542e-08 - Cl 9.898e-04 9.898e-08 - Pb 9.695e-08 9.695e-12 + C 8.792e-04 8.792e-08 + Ca 9.321e-04 9.321e-08 + Cl 9.878e-04 9.878e-08 + Pb 1.922e-07 1.922e-11 ----------------------------Description of solution---------------------------- - pH = 8.052 Charge balance - pe = 12.554 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 214 + pH = 8.077 Charge balance + pe = 12.530 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 210 Density (g/cm³) = 0.99715 Volume (L) = 0.00010 - Viscosity (mPa s) = 0.89153 + Viscosity (mPa s) = 0.89151 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.834e-03 + Ionic strength (mol/kgw) = 2.780e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 9.183e-04 - Total CO2 (mol/kg) = 9.226e-04 + Total alkalinity (eq/kg) = 8.767e-04 + Total CO2 (mol/kg) = 8.792e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.430e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.01 + Electrical balance (eq) = 6.319e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 1 (15 overall) - Total H = 1.110134e-02 - Total O = 5.550943e-03 + Total H = 1.110133e-02 + Total O = 5.550929e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.211e-06 1.142e-06 -5.917 -5.942 -0.026 -4.09 - H+ 9.356e-09 8.864e-09 -8.029 -8.052 -0.023 0.00 + OH- 1.280e-06 1.208e-06 -5.893 -5.918 -0.025 -4.09 + H+ 8.841e-09 8.380e-09 -8.054 -8.077 -0.023 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.240 -145.240 0.000 35.46 -C(4) 9.226e-04 - HCO3- 8.862e-04 8.370e-04 -3.052 -3.077 -0.025 24.60 - CO2 1.667e-05 1.668e-05 -4.778 -4.778 0.000 34.43 - CaHCO3+ 8.451e-06 7.986e-06 -5.073 -5.098 -0.025 9.69 - CO3-2 5.565e-06 4.428e-06 -5.255 -5.354 -0.099 -3.85 - CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - PbCO3 9.046e-08 9.052e-08 -7.044 -7.043 0.000 (0) - Pb(CO3)2-2 1.272e-09 1.007e-09 -8.896 -8.997 -0.101 (0) - PbHCO3+ 8.291e-10 7.821e-10 -9.081 -9.107 -0.025 (0) - (CO2)2 5.105e-12 5.108e-12 -11.292 -11.292 0.000 68.87 -Ca 9.542e-04 - Ca+2 9.402e-04 7.478e-04 -3.027 -3.126 -0.099 -18.07 - CaHCO3+ 8.451e-06 7.986e-06 -5.073 -5.098 -0.025 9.69 - CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.484e-08 1.400e-08 -7.829 -7.854 -0.025 (0) -Cl 9.898e-04 - Cl- 9.898e-04 9.333e-04 -3.004 -3.030 -0.025 18.09 - PbCl+ 4.634e-11 4.371e-11 -10.334 -10.359 -0.025 7.97 - HCl 2.842e-12 2.850e-12 -11.546 -11.545 0.001 (0) - PbCl2 6.461e-14 6.466e-14 -13.190 -13.189 0.000 34.97 - PbCl3- 5.082e-17 4.794e-17 -16.294 -16.319 -0.025 65.97 - PbCl4-2 2.704e-20 2.141e-20 -19.568 -19.669 -0.101 101.43 + CH4 0.000e+00 0.000e+00 -145.282 -145.282 0.000 35.46 +C(4) 8.792e-04 + HCO3- 8.502e-04 8.034e-04 -3.070 -3.095 -0.025 24.60 + CO2 1.513e-05 1.514e-05 -4.820 -4.820 0.000 34.43 + CO3-2 5.639e-06 4.496e-06 -5.249 -5.347 -0.098 -3.85 + CaCO3 5.560e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 + CaHCO3+ 2.414e-06 2.282e-06 -5.617 -5.642 -0.024 122.65 + PbCO3 1.792e-07 1.793e-07 -6.747 -6.746 0.000 (0) + Pb(CO3)2-2 2.553e-09 2.025e-09 -8.593 -8.694 -0.100 (0) + PbHCO3+ 1.552e-09 1.465e-09 -8.809 -8.834 -0.025 (0) + (CO2)2 4.203e-12 4.206e-12 -11.376 -11.376 0.000 68.87 +Ca 9.321e-04 + Ca+2 9.241e-04 7.365e-04 -3.034 -3.133 -0.099 -18.07 + CaCO3 5.560e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 + CaHCO3+ 2.414e-06 2.282e-06 -5.617 -5.642 -0.024 122.65 + CaOH+ 1.545e-08 1.459e-08 -7.811 -7.836 -0.025 (0) +Cl 9.878e-04 + Cl- 9.878e-04 9.320e-04 -3.005 -3.031 -0.025 18.09 + PbCl+ 9.022e-11 8.515e-11 -10.045 -10.070 -0.025 7.97 + HCl 2.683e-12 2.690e-12 -11.571 -11.570 0.001 (0) + PbCl2 1.257e-13 1.258e-13 -12.901 -12.900 0.000 34.97 + PbCl3- 9.866e-17 9.312e-17 -16.006 -16.031 -0.025 65.97 + PbCl4-2 5.235e-20 4.154e-20 -19.281 -19.382 -0.100 101.43 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.363 -44.363 0.000 28.61 O(0) 4.435e-04 O2 2.218e-04 2.219e-04 -3.654 -3.654 0.000 30.40 -Pb 9.695e-08 - PbCO3 9.046e-08 9.052e-08 -7.044 -7.043 0.000 (0) - PbOH+ 2.743e-09 2.587e-09 -8.562 -8.587 -0.025 (0) - Pb+2 1.486e-09 1.176e-09 -8.828 -8.929 -0.101 -15.47 - Pb(CO3)2-2 1.272e-09 1.007e-09 -8.896 -8.997 -0.101 (0) - PbHCO3+ 8.291e-10 7.821e-10 -9.081 -9.107 -0.025 (0) - Pb(OH)2 1.135e-10 1.136e-10 -9.945 -9.945 0.000 (0) - PbCl+ 4.634e-11 4.371e-11 -10.334 -10.359 -0.025 7.97 - Pb(OH)3- 1.559e-13 1.471e-13 -12.807 -12.832 -0.025 (0) - PbCl2 6.461e-14 6.466e-14 -13.190 -13.189 0.000 34.97 - Pb2OH+3 1.152e-16 6.814e-17 -15.938 -16.167 -0.228 (0) - PbCl3- 5.082e-17 4.794e-17 -16.294 -16.319 -0.025 65.97 - Pb(OH)4-2 4.800e-17 3.801e-17 -16.319 -16.420 -0.101 (0) - Pb3(OH)4+2 4.389e-19 3.475e-19 -18.358 -18.459 -0.101 (0) - PbCl4-2 2.704e-20 2.141e-20 -19.568 -19.669 -0.101 101.43 +Pb 1.922e-07 + PbCO3 1.792e-07 1.793e-07 -6.747 -6.746 0.000 (0) + PbOH+ 5.658e-09 5.340e-09 -8.247 -8.272 -0.025 (0) + Pb+2 2.892e-09 2.295e-09 -8.539 -8.639 -0.100 -15.47 + Pb(CO3)2-2 2.553e-09 2.025e-09 -8.593 -8.694 -0.100 (0) + PbHCO3+ 1.552e-09 1.465e-09 -8.809 -8.834 -0.025 (0) + Pb(OH)2 2.477e-10 2.479e-10 -9.606 -9.606 0.000 (0) + PbCl+ 9.022e-11 8.515e-11 -10.045 -10.070 -0.025 7.97 + Pb(OH)3- 3.599e-13 3.396e-13 -12.444 -12.469 -0.025 (0) + PbCl2 1.257e-13 1.258e-13 -12.901 -12.900 0.000 34.97 + Pb2OH+3 4.617e-16 2.743e-16 -15.336 -15.562 -0.226 (0) + Pb(OH)4-2 1.170e-16 9.285e-17 -15.932 -16.032 -0.100 (0) + PbCl3- 9.866e-17 9.312e-17 -16.006 -16.031 -0.025 65.97 + Pb3(OH)4+2 4.072e-18 3.231e-18 -17.390 -17.491 -0.100 (0) + PbCl4-2 5.235e-20 4.154e-20 -19.281 -19.382 -0.100 101.43 ------------------------------Saturation indices------------------------------- @@ -2735,16 +2735,16 @@ Pb 9.695e-08 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - Cerussite -1.15 -14.28 -13.13 PbCO3 - CH4(g) -142.44 -145.24 -2.80 CH4 - CO2(g) -3.31 -4.78 -1.47 CO2 + Cerussite -0.86 -13.99 -13.13 PbCO3 + CH4(g) -142.48 -145.28 -2.80 CH4 + CO2(g) -3.35 -4.82 -1.47 CO2 H2(g) -41.26 -44.36 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite -1.31 -7.13 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -5.46 7.18 12.64 PbO + Hydrocerussite -1.00 -6.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -5.12 7.51 12.64 PbO O2(g) -0.76 -3.65 -2.89 O2 - Pb -38.17 9.00 47.17 Pb - Pb(OH)2 -0.97 7.18 8.15 Pb(OH)2 + Pb -37.83 9.34 47.17 Pb + Pb(OH)2 -0.64 7.51 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2764,38 +2764,38 @@ Mixture 7. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.073e-12 1.900e-07 1.900e-07 -Cerussite -0.13 -13.26 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -0.02 -5.84 -5.82 0.000e+00 0.000e+00 -Litharge -3.66 8.98 12.64 0.000e+00 0.000e+00 +Calcite 0.00 -8.48 -8.48 1.657e-14 1.499e-07 1.499e-07 +Cerussite -0.26 -13.39 -13.13 0.000e+00 0.000e+00 +Hydrocerussite 0.00 -5.82 -5.82 0.000e+00 1.690e-08 1.690e-08 +Litharge -3.31 9.33 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - 6.687e-16 Surface + diffuse layer charge, eq + -2.946e-15 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.827e-01 psi, V - 7.113e+00 -F*psi/RT - 1.227e+03 exp(-F*psi/RT) + -1.852e-01 psi, V + 7.210e+00 -F*psi/RT + 1.353e+03 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.517e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.753e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.643e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.891e+01 (= c_DL / c_free if z is +1). Element Moles - C 9.7779e-08 - Ca 5.0006e-04 - Cl 3.4284e-08 - H 9.1960e-08 - O 5.5425e-07 - Pb 1.0928e-08 + C 2.7143e-08 + Ca 5.0003e-04 + Cl 3.3295e-08 + H 2.4354e-08 + O 3.4518e-07 + Pb 8.8126e-09 Sura 1.000e-03 moles @@ -2808,82 +2808,82 @@ Sura Elements Molality Moles - C 4.224e-04 4.224e-08 - Ca 7.416e-04 7.416e-08 - Cl 1.048e-03 1.048e-07 - Pb 1.065e-06 1.065e-10 + C 2.551e-04 2.551e-08 + Ca 6.708e-04 6.709e-08 + Cl 1.069e-03 1.069e-07 + Pb 8.176e-07 8.176e-11 ----------------------------Description of solution---------------------------- - pH = 8.489 Charge balance - pe = 12.071 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 176 - Density (g/cm³) = 0.99712 + pH = 8.752 Charge balance + pe = 11.809 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 164 + Density (g/cm³) = 0.99711 Volume (L) = 0.00010 - Viscosity (mPa s) = 0.89112 + Viscosity (mPa s) = 0.89095 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.209e-03 + Ionic strength (mol/kgw) = 2.002e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 4.363e-04 - Total CO2 (mol/kg) = 4.224e-04 + Total alkalinity (eq/kg) = 2.740e-04 + Total CO2 (mol/kg) = 2.551e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.368e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.02 - Iterations = 1 (15 overall) - Total H = 1.110167e-02 - Total O = 5.550969e-03 + Electrical balance (eq) = 6.330e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 1 (16 overall) + Total H = 1.110159e-02 + Total O = 5.550891e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 3.289e-06 3.122e-06 -5.483 -5.506 -0.023 -4.09 - H+ 3.403e-09 3.242e-09 -8.468 -8.489 -0.021 0.00 + OH- 6.007e-06 5.715e-06 -5.221 -5.243 -0.022 -4.09 + H+ 1.855e-09 1.771e-09 -8.732 -8.752 -0.020 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.647 -145.647 0.000 35.46 -C(4) 4.224e-04 - HCO3- 4.031e-04 3.831e-04 -3.395 -3.417 -0.022 24.59 - CO3-2 6.794e-06 5.541e-06 -5.168 -5.256 -0.088 -3.87 - CaCO3 5.560e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 3.072e-06 2.921e-06 -5.513 -5.534 -0.022 9.68 - CO2 2.792e-06 2.793e-06 -5.554 -5.554 0.000 34.43 - PbCO3 9.624e-07 9.629e-07 -6.017 -6.016 0.000 (0) - Pb(CO3)2-2 1.650e-08 1.340e-08 -7.783 -7.873 -0.090 (0) - PbHCO3+ 3.205e-09 3.043e-09 -8.494 -8.517 -0.023 (0) - (CO2)2 1.431e-13 1.432e-13 -12.844 -12.844 0.000 68.87 -Ca 7.416e-04 - Ca+2 7.329e-04 5.976e-04 -3.135 -3.224 -0.089 -18.09 - CaCO3 5.560e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 3.072e-06 2.921e-06 -5.513 -5.534 -0.022 9.68 - CaOH+ 3.222e-08 3.059e-08 -7.492 -7.514 -0.023 (0) -Cl 1.048e-03 - Cl- 1.048e-03 9.952e-04 -2.979 -3.002 -0.023 18.09 - PbCl+ 4.173e-10 3.961e-10 -9.380 -9.402 -0.023 7.96 - HCl 1.109e-12 1.112e-12 -11.955 -11.954 0.001 (0) - PbCl2 6.245e-13 6.248e-13 -12.204 -12.204 0.000 34.97 - PbCl3- 5.202e-16 4.939e-16 -15.284 -15.306 -0.023 65.97 - PbCl4-2 2.896e-19 2.352e-19 -18.538 -18.628 -0.090 101.40 + CH4 0.000e+00 0.000e+00 -146.134 -146.133 0.000 35.46 +C(4) 2.551e-04 + HCO3- 2.401e-04 2.287e-04 -3.620 -3.641 -0.021 24.59 + CO3-2 7.357e-06 6.055e-06 -5.133 -5.218 -0.085 -3.88 + CaCO3 5.561e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 + CO2 9.104e-07 9.106e-07 -6.041 -6.041 0.000 34.43 + PbCO3 7.015e-07 7.018e-07 -6.154 -6.154 0.000 (0) + CaHCO3+ 5.063e-07 4.824e-07 -6.296 -6.317 -0.021 122.65 + Pb(CO3)2-2 1.302e-08 1.067e-08 -7.886 -7.972 -0.086 (0) + PbHCO3+ 1.273e-09 1.211e-09 -8.895 -8.917 -0.022 (0) + (CO2)2 1.521e-14 1.522e-14 -13.818 -13.818 0.000 68.87 +Ca 6.708e-04 + Ca+2 6.647e-04 5.469e-04 -3.177 -3.262 -0.085 -18.10 + CaCO3 5.561e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 + CaHCO3+ 5.063e-07 4.824e-07 -6.296 -6.317 -0.021 122.65 + CaOH+ 5.385e-08 5.125e-08 -7.269 -7.290 -0.022 (0) +Cl 1.069e-03 + Cl- 1.069e-03 1.017e-03 -2.971 -2.993 -0.022 18.09 + PbCl+ 2.839e-10 2.701e-10 -9.547 -9.568 -0.022 7.96 + HCl 6.195e-13 6.207e-13 -12.208 -12.207 0.001 (0) + PbCl2 4.353e-13 4.355e-13 -12.361 -12.361 0.000 34.97 + PbCl3- 3.698e-16 3.519e-16 -15.432 -15.454 -0.022 65.96 + PbCl4-2 2.090e-19 1.714e-19 -18.680 -18.766 -0.086 101.40 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.271 -44.271 0.000 28.61 O(0) 2.899e-04 O2 1.450e-04 1.450e-04 -3.839 -3.839 0.000 30.40 -Pb 1.065e-06 - PbCO3 9.624e-07 9.629e-07 -6.017 -6.016 0.000 (0) - PbOH+ 6.333e-08 6.013e-08 -7.198 -7.221 -0.023 (0) - Pb(CO3)2-2 1.650e-08 1.340e-08 -7.783 -7.873 -0.090 (0) - Pb+2 1.231e-08 9.999e-09 -7.910 -8.000 -0.090 -15.49 - Pb(OH)2 7.211e-09 7.214e-09 -8.142 -8.142 0.000 (0) - PbHCO3+ 3.205e-09 3.043e-09 -8.494 -8.517 -0.023 (0) - PbCl+ 4.173e-10 3.961e-10 -9.380 -9.402 -0.023 7.96 - Pb(OH)3- 2.691e-11 2.555e-11 -10.570 -10.593 -0.023 (0) - PbCl2 6.245e-13 6.248e-13 -12.204 -12.204 0.000 34.97 - Pb(OH)4-2 2.222e-14 1.805e-14 -13.653 -13.744 -0.090 (0) - Pb2OH+3 2.148e-14 1.346e-14 -13.668 -13.871 -0.203 (0) - Pb3(OH)4+2 1.467e-14 1.192e-14 -13.833 -13.924 -0.090 (0) - PbCl3- 5.202e-16 4.939e-16 -15.284 -15.306 -0.023 65.97 - PbCl4-2 2.896e-19 2.352e-19 -18.538 -18.628 -0.090 101.40 +Pb 8.176e-07 + PbCO3 7.015e-07 7.018e-07 -6.154 -6.154 0.000 (0) + PbOH+ 7.716e-08 7.342e-08 -7.113 -7.134 -0.022 (0) + Pb(OH)2 1.612e-08 1.613e-08 -7.793 -7.792 0.000 (0) + Pb(CO3)2-2 1.302e-08 1.067e-08 -7.886 -7.972 -0.086 (0) + Pb+2 8.133e-09 6.670e-09 -8.090 -8.176 -0.086 -15.50 + PbHCO3+ 1.273e-09 1.211e-09 -8.895 -8.917 -0.022 (0) + PbCl+ 2.839e-10 2.701e-10 -9.547 -9.568 -0.022 7.96 + Pb(OH)3- 1.099e-10 1.045e-10 -9.959 -9.981 -0.022 (0) + PbCl2 4.353e-13 4.355e-13 -12.361 -12.361 0.000 34.97 + Pb(OH)4-2 1.649e-13 1.352e-13 -12.783 -12.869 -0.086 (0) + Pb3(OH)4+2 4.846e-14 3.974e-14 -13.315 -13.401 -0.086 (0) + Pb2OH+3 1.713e-14 1.096e-14 -13.766 -13.960 -0.194 (0) + PbCl3- 3.698e-16 3.519e-16 -15.432 -15.454 -0.022 65.96 + PbCl4-2 2.090e-19 1.714e-19 -18.680 -18.766 -0.086 101.40 ------------------------------Saturation indices------------------------------- @@ -2891,16 +2891,16 @@ Pb 1.065e-06 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - Cerussite -0.13 -13.26 -13.13 PbCO3 - CH4(g) -142.84 -145.65 -2.80 CH4 - CO2(g) -4.09 -5.55 -1.47 CO2 + Cerussite -0.26 -13.39 -13.13 PbCO3 + CH4(g) -143.33 -146.13 -2.80 CH4 + CO2(g) -4.57 -6.04 -1.47 CO2 H2(g) -41.17 -44.27 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite -0.02 -5.84 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -3.66 8.98 12.64 PbO + Hydrocerussite 0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -3.31 9.33 12.64 PbO O2(g) -0.95 -3.84 -2.89 O2 - Pb -36.28 10.90 47.17 Pb - Pb(OH)2 0.83 8.98 8.15 Pb(OH)2 + Pb -35.93 11.25 47.17 Pb + Pb(OH)2 1.18 9.33 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2920,39 +2920,39 @@ Mixture 8. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite -0.91 -9.39 -8.48 3.217e-08 -3.217e-08 -Cerussite -1.91 -15.04 -13.13 0.000e+00 0.000e+00 -Hydrocerussite 0.00 -5.82 -5.82 4.861e-07 6.470e-07 1.608e-07 -Litharge -0.01 12.63 12.64 0.000e+00 0.000e+00 -Pb 0.00 47.17 47.17 1.000e+01 1.000e+01 -3.056e-07 +Calcite -1.14 -9.62 -8.48 0.000e+00 0.000e+00 +Cerussite -1.92 -15.05 -13.13 0.000e+00 0.000e+00 +Hydrocerussite -0.00 -5.82 -5.82 3.317e-07 3.998e-07 6.810e-08 +Litharge -0.00 12.64 12.64 5.382e-08 1.519e-07 9.810e-08 +Pb 0.00 47.17 47.17 1.000e+01 1.000e+01 -3.055e-07 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - 3.333e-16 Surface + diffuse layer charge, eq + -1.106e-17 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.804e-01 psi, V - 7.020e+00 -F*psi/RT - 1.119e+03 exp(-F*psi/RT) + -1.822e-01 psi, V + 7.090e+00 -F*psi/RT + 1.200e+03 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.399e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.629e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.488e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.721e+01 (= c_DL / c_free if z is +1). Element Moles - C 6.9096e-10 - Ca 5.0005e-04 - Cl 3.4502e-08 - H 3.6774e-07 - O 3.6975e-07 - Pb 1.4722e-07 + C 3.9683e-10 + Ca 5.0001e-04 + Cl 3.3646e-08 + H 4.2376e-07 + O 4.2493e-07 + Pb 2.1963e-07 Sura 1.000e-03 moles @@ -2965,99 +2965,99 @@ Sura Elements Molality Moles - C 1.739e-06 1.739e-10 - Ca 8.104e-04 8.103e-08 - Cl 1.008e-03 1.008e-07 - Pb 5.772e-05 5.771e-09 + C 1.108e-06 1.108e-10 + Ca 7.551e-04 7.550e-08 + Cl 1.017e-03 1.017e-07 + Pb 5.434e-05 5.434e-09 ----------------------------Description of solution---------------------------- - pH = 10.733 Charge balance - pe = -6.487 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 273 + pH = 10.640 Charge balance + pe = -6.389 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 247 Density (g/cm³) = 0.99713 Volume (L) = 0.00010 - Viscosity (mPa s) = 0.89082 + Viscosity (mPa s) = 0.89078 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.422e-03 + Ionic strength (mol/kgw) = 2.259e-03 Mass of water (kg) = 9.999e-05 - Total alkalinity (eq/kg) = 7.276e-04 - Total CO2 (mol/kg) = 1.739e-06 + Total alkalinity (eq/kg) = 6.000e-04 + Total CO2 (mol/kg) = 1.108e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = 8.340e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.03 - Iterations = 1 (16 overall) - Total H = 1.110054e-02 - Total O = 5.550305e-03 + Electrical balance (eq) = 1.630e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.05 + Iterations = 1 (18 overall) + Total H = 1.110050e-02 + Total O = 5.550278e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 5.774e-04 5.467e-04 -3.238 -3.262 -0.024 -4.09 - H+ 1.947e-11 1.851e-11 -10.711 -10.733 -0.022 0.00 + OH- 4.655e-04 4.415e-04 -3.332 -3.355 -0.023 -4.09 + H+ 2.407e-11 2.292e-11 -10.618 -10.640 -0.021 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -C(-4) 2.728e-21 - CH4 2.728e-21 2.730e-21 -20.564 -20.564 0.000 35.46 -C(4) 1.739e-06 - CO3-2 7.760e-07 6.274e-07 -6.110 -6.202 -0.092 -3.87 - CaCO3 6.840e-07 6.844e-07 -6.165 -6.165 0.000 -14.60 - HCO3- 2.612e-07 2.477e-07 -6.583 -6.606 -0.023 24.60 - PbCO3 1.575e-08 1.576e-08 -7.803 -7.802 0.000 (0) - CaHCO3+ 2.163e-09 2.052e-09 -8.665 -8.688 -0.023 9.69 - Pb(CO3)2-2 3.085e-11 2.483e-11 -10.511 -10.605 -0.094 (0) - CO2 1.030e-11 1.031e-11 -10.987 -10.987 0.000 34.43 - PbHCO3+ 3.002e-13 2.843e-13 -12.523 -12.546 -0.024 (0) - (CO2)2 1.949e-24 1.951e-24 -23.710 -23.710 0.000 68.87 -Ca 8.104e-04 - Ca+2 8.036e-04 6.494e-04 -3.095 -3.187 -0.092 -18.08 - CaOH+ 6.146e-06 5.821e-06 -5.211 -5.235 -0.024 (0) - CaCO3 6.840e-07 6.844e-07 -6.165 -6.165 0.000 -14.60 - CaHCO3+ 2.163e-09 2.052e-09 -8.665 -8.688 -0.023 9.69 -Cl 1.008e-03 - Cl- 1.008e-03 9.544e-04 -2.997 -3.020 -0.024 18.09 - PbCl+ 5.798e-11 5.492e-11 -10.237 -10.260 -0.024 7.97 - PbCl2 8.302e-14 8.307e-14 -13.081 -13.081 0.000 34.97 - HCl 6.072e-15 6.087e-15 -14.217 -14.216 0.001 (0) - PbCl3- 6.648e-17 6.298e-17 -16.177 -16.201 -0.024 65.97 - PbCl4-2 3.574e-20 2.877e-20 -19.447 -19.541 -0.094 101.41 -H(0) 4.560e-12 - H2 2.280e-12 2.281e-12 -11.642 -11.642 0.000 28.61 +C(-4) 2.387e-21 + CH4 2.387e-21 2.389e-21 -20.622 -20.622 0.000 35.46 +C(4) 1.108e-06 + CO3-2 4.847e-07 3.945e-07 -6.315 -6.404 -0.089 -3.87 + CaCO3 4.042e-07 4.044e-07 -6.393 -6.393 0.000 -14.60 + HCO3- 2.030e-07 1.928e-07 -6.692 -6.715 -0.022 24.59 + PbCO3 1.556e-08 1.557e-08 -7.808 -7.808 0.000 (0) + CaHCO3+ 4.777e-10 4.539e-10 -9.321 -9.343 -0.022 122.65 + Pb(CO3)2-2 1.903e-11 1.543e-11 -10.721 -10.812 -0.091 (0) + CO2 9.937e-12 9.940e-12 -11.003 -11.003 0.000 34.43 + PbHCO3+ 3.666e-13 3.478e-13 -12.436 -12.459 -0.023 (0) + (CO2)2 1.813e-24 1.814e-24 -23.742 -23.741 0.000 68.87 +Ca 7.551e-04 + Ca+2 7.500e-04 6.103e-04 -3.125 -3.214 -0.090 -18.09 + CaOH+ 4.656e-06 4.418e-06 -5.332 -5.355 -0.023 (0) + CaCO3 4.042e-07 4.044e-07 -6.393 -6.393 0.000 -14.60 + CaHCO3+ 4.777e-10 4.539e-10 -9.321 -9.343 -0.022 122.65 +Cl 1.017e-03 + Cl- 1.017e-03 9.650e-04 -2.993 -3.015 -0.023 18.09 + PbCl+ 9.194e-11 8.724e-11 -10.036 -10.059 -0.023 7.96 + PbCl2 1.334e-13 1.334e-13 -12.875 -12.875 0.000 34.97 + HCl 7.604e-15 7.621e-15 -14.119 -14.118 0.001 (0) + PbCl3- 1.078e-16 1.023e-16 -15.967 -15.990 -0.023 65.97 + PbCl4-2 5.828e-20 4.724e-20 -19.235 -19.326 -0.091 101.41 +H(0) 4.451e-12 + H2 2.225e-12 2.226e-12 -11.653 -11.652 0.000 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -69.097 -69.096 0.000 30.40 -Pb 5.772e-05 - Pb(OH)2 3.197e-05 3.199e-05 -4.495 -4.495 0.000 (0) - Pb(OH)3- 2.094e-05 1.984e-05 -4.679 -4.702 -0.024 (0) - Pb(OH)4-2 3.049e-06 2.455e-06 -5.516 -5.610 -0.094 (0) - PbOH+ 1.607e-06 1.522e-06 -5.794 -5.818 -0.024 (0) - Pb3(OH)4+2 4.209e-08 3.388e-08 -7.376 -7.470 -0.094 (0) - PbCO3 1.575e-08 1.576e-08 -7.803 -7.802 0.000 (0) - Pb+2 1.796e-09 1.445e-09 -8.746 -8.840 -0.094 -15.48 - PbCl+ 5.798e-11 5.492e-11 -10.237 -10.260 -0.024 7.97 - Pb(CO3)2-2 3.085e-11 2.483e-11 -10.511 -10.605 -0.094 (0) - PbHCO3+ 3.002e-13 2.843e-13 -12.523 -12.546 -0.024 (0) - PbCl2 8.302e-14 8.307e-14 -13.081 -13.081 0.000 34.97 - Pb2OH+3 8.025e-14 4.926e-14 -13.096 -13.308 -0.212 (0) - PbCl3- 6.648e-17 6.298e-17 -16.177 -16.201 -0.024 65.97 - PbCl4-2 3.574e-20 2.877e-20 -19.447 -19.541 -0.094 101.41 + O2 0.000e+00 0.000e+00 -69.075 -69.075 0.000 30.40 +Pb 5.434e-05 + Pb(OH)2 3.276e-05 3.277e-05 -4.485 -4.484 0.000 (0) + Pb(OH)3- 1.730e-05 1.641e-05 -4.762 -4.785 -0.023 (0) + PbOH+ 2.035e-06 1.931e-06 -5.691 -5.714 -0.023 (0) + Pb(OH)4-2 2.023e-06 1.640e-06 -5.694 -5.785 -0.091 (0) + Pb3(OH)4+2 6.893e-08 5.588e-08 -7.162 -7.253 -0.091 (0) + PbCO3 1.556e-08 1.557e-08 -7.808 -7.808 0.000 (0) + Pb+2 2.801e-09 2.271e-09 -8.553 -8.644 -0.091 -15.49 + PbCl+ 9.194e-11 8.724e-11 -10.036 -10.059 -0.023 7.96 + Pb(CO3)2-2 1.903e-11 1.543e-11 -10.721 -10.812 -0.091 (0) + PbHCO3+ 3.666e-13 3.478e-13 -12.436 -12.459 -0.023 (0) + Pb2OH+3 1.575e-13 9.818e-14 -12.803 -13.008 -0.205 (0) + PbCl2 1.334e-13 1.334e-13 -12.875 -12.875 0.000 34.97 + PbCl3- 1.078e-16 1.023e-16 -15.967 -15.990 -0.023 65.97 + PbCl4-2 5.828e-20 4.724e-20 -19.235 -19.326 -0.091 101.41 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Aragonite -1.05 -9.39 -8.34 CaCO3 - Calcite -0.91 -9.39 -8.48 CaCO3 - Cerussite -1.91 -15.04 -13.13 PbCO3 - CH4(g) -17.76 -20.56 -2.80 CH4 - CO2(g) -9.52 -10.99 -1.47 CO2 - H2(g) -8.54 -11.64 -3.10 H2 + Aragonite -1.28 -9.62 -8.34 CaCO3 + Calcite -1.14 -9.62 -8.48 CaCO3 + Cerussite -1.92 -15.05 -13.13 PbCO3 + CH4(g) -17.82 -20.62 -2.80 CH4 + CO2(g) -9.53 -11.00 -1.47 CO2 + H2(g) -8.55 -11.65 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite 0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -0.01 12.63 12.64 PbO - O2(g) -66.20 -69.10 -2.89 O2 + Hydrocerussite -0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -0.00 12.64 12.64 PbO + O2(g) -66.18 -69.08 -2.89 O2 Pb 0.00 47.17 47.17 Pb - Pb(OH)2 4.47 12.62 8.15 Pb(OH)2 + Pb(OH)2 4.49 12.64 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3076,92 +3076,92 @@ Mixture 9. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 4.100e-08 6.551e-08 2.451e-08 -Cerussite -1.42 -14.55 -13.13 0.000e+00 0.000e+00 -Hydrocerussite 0.00 -5.82 -5.82 6.232e-08 5.309e-08 -9.230e-09 -Litharge -1.00 11.64 12.64 0.000e+00 0.000e+00 -Pb -0.00 47.17 47.17 1.000e+01 1.000e+01 1.319e-08 +Calcite 0.00 -8.48 -8.48 4.101e-08 6.070e-08 1.969e-08 +Cerussite -1.35 -14.48 -13.13 0.000e+00 0.000e+00 +Hydrocerussite -0.00 -5.82 -5.82 6.237e-08 6.028e-08 -2.095e-09 +Litharge -1.13 11.51 12.64 0.000e+00 0.000e+00 +Pb -0.00 47.17 47.17 1.000e+01 1.000e+01 1.345e-08 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.685e-05 1.685e-09 - Ca 7.265e-04 7.265e-08 - Cl 1.105e-03 1.105e-07 - Pb 4.922e-06 4.922e-10 + C 1.835e-05 1.835e-09 + Ca 6.911e-04 6.911e-08 + Cl 1.093e-03 1.093e-07 + Pb 3.508e-06 3.508e-10 ----------------------------Description of solution---------------------------- - pH = 10.470 Charge balance - pe = -6.717 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 221 + pH = 10.380 Charge balance + pe = -6.694 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 206 Density (g/cm³) = 0.99711 Volume (L) = 0.00010 - Viscosity (mPa s) = 0.89077 + Viscosity (mPa s) = 0.89074 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.164e-03 + Ionic strength (mol/kgw) = 2.059e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 3.577e-04 - Total CO2 (mol/kg) = 1.685e-05 + Total alkalinity (eq/kg) = 2.961e-04 + Total CO2 (mol/kg) = 1.835e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = -4.317e-16 + Electrical balance (eq) = -3.615e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 2 Total H = 1.110138e-02 - Total O = 5.550712e-03 + Total O = 5.550707e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 3.145e-04 2.986e-04 -3.502 -3.525 -0.023 -4.09 - H+ 3.557e-11 3.390e-11 -10.449 -10.470 -0.021 0.00 + OH- 2.552e-04 2.426e-04 -3.593 -3.615 -0.022 -4.09 + H+ 4.372e-11 4.172e-11 -10.359 -10.380 -0.020 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -C(-4) 7.266e-16 - CH4 7.266e-16 7.270e-16 -15.139 -15.138 0.000 35.46 -C(4) 1.685e-05 - CO3-2 6.910e-06 5.647e-06 -5.161 -5.248 -0.088 -3.88 +C(-4) 3.927e-15 + CH4 3.927e-15 3.928e-15 -14.406 -14.406 0.000 35.46 +C(4) 1.835e-05 + CO3-2 7.195e-06 5.906e-06 -5.143 -5.229 -0.086 -3.88 CaCO3 5.560e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - HCO3- 4.293e-06 4.081e-06 -5.367 -5.389 -0.022 24.59 - PbCO3 4.903e-08 4.906e-08 -7.309 -7.309 0.000 (0) - CaHCO3+ 3.211e-08 3.054e-08 -7.493 -7.515 -0.022 9.68 - Pb(CO3)2-2 8.548e-10 6.958e-10 -9.068 -9.158 -0.089 (0) - CO2 3.110e-10 3.111e-10 -9.507 -9.507 0.000 34.43 - PbHCO3+ 1.706e-12 1.621e-12 -11.768 -11.790 -0.022 (0) - (CO2)2 1.775e-21 1.776e-21 -20.751 -20.751 0.000 68.87 -Ca 7.265e-04 - Ca+2 7.179e-04 5.865e-04 -3.144 -3.232 -0.088 -18.09 + HCO3- 5.520e-06 5.254e-06 -5.258 -5.280 -0.021 24.59 + PbCO3 5.716e-08 5.719e-08 -7.243 -7.243 0.000 (0) + CaHCO3+ 1.193e-08 1.136e-08 -7.923 -7.945 -0.021 122.65 + Pb(CO3)2-2 1.037e-09 8.485e-10 -8.984 -9.071 -0.087 (0) + CO2 4.927e-10 4.928e-10 -9.307 -9.307 0.000 34.43 + PbHCO3+ 2.445e-12 2.325e-12 -11.612 -11.634 -0.022 (0) + (CO2)2 4.456e-21 4.458e-21 -20.351 -20.351 0.000 68.87 +Ca 6.911e-04 + Ca+2 6.832e-04 5.607e-04 -3.165 -3.251 -0.086 -18.10 CaCO3 5.560e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 3.023e-06 2.871e-06 -5.520 -5.542 -0.022 (0) - CaHCO3+ 3.211e-08 3.054e-08 -7.493 -7.515 -0.022 9.68 -Cl 1.105e-03 - Cl- 1.105e-03 1.050e-03 -2.957 -2.979 -0.022 18.09 - PbCl+ 2.199e-11 2.089e-11 -10.658 -10.680 -0.022 7.96 - PbCl2 3.473e-14 3.475e-14 -13.459 -13.459 0.000 34.97 - HCl 1.223e-14 1.226e-14 -13.913 -13.912 0.001 (0) - PbCl3- 3.050e-17 2.897e-17 -16.516 -16.538 -0.022 65.97 - PbCl4-2 1.788e-20 1.455e-20 -19.748 -19.837 -0.089 101.40 -H(0) 4.420e-11 - H2 2.210e-11 2.211e-11 -10.656 -10.655 0.000 28.61 + CaOH+ 2.345e-06 2.230e-06 -5.630 -5.652 -0.022 (0) + CaHCO3+ 1.193e-08 1.136e-08 -7.923 -7.945 -0.021 122.65 +Cl 1.093e-03 + Cl- 1.093e-03 1.039e-03 -2.961 -2.983 -0.022 18.09 + PbCl+ 2.424e-11 2.305e-11 -10.615 -10.637 -0.022 7.96 + PbCl2 3.795e-14 3.797e-14 -13.421 -13.421 0.000 34.97 + HCl 1.491e-14 1.494e-14 -13.827 -13.826 0.001 (0) + PbCl3- 3.296e-17 3.135e-17 -16.482 -16.504 -0.022 65.96 + PbCl4-2 1.906e-20 1.559e-20 -19.720 -19.807 -0.087 101.40 +H(0) 6.007e-11 + H2 3.003e-11 3.005e-11 -10.522 -10.522 0.000 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -71.069 -71.069 0.000 30.40 -Pb 4.922e-06 - Pb(OH)2 3.299e-06 3.300e-06 -5.482 -5.481 0.000 (0) - Pb(OH)3- 1.177e-06 1.118e-06 -5.929 -5.952 -0.022 (0) - PbOH+ 3.028e-07 2.876e-07 -6.519 -6.541 -0.022 (0) - Pb(OH)4-2 9.280e-08 7.554e-08 -7.032 -7.122 -0.089 (0) - PbCO3 4.903e-08 4.906e-08 -7.309 -7.309 0.000 (0) - Pb(CO3)2-2 8.548e-10 6.958e-10 -9.068 -9.158 -0.089 (0) - Pb+2 6.142e-10 5.000e-10 -9.212 -9.301 -0.089 -15.49 - Pb3(OH)4+2 1.533e-10 1.248e-10 -9.815 -9.904 -0.089 (0) - PbCl+ 2.199e-11 2.089e-11 -10.658 -10.680 -0.022 7.96 - PbHCO3+ 1.706e-12 1.621e-12 -11.768 -11.790 -0.022 (0) - PbCl2 3.473e-14 3.475e-14 -13.459 -13.459 0.000 34.97 - Pb2OH+3 5.114e-15 3.219e-15 -14.291 -14.492 -0.201 (0) - PbCl3- 3.050e-17 2.897e-17 -16.516 -16.538 -0.022 65.97 - PbCl4-2 1.788e-20 1.455e-20 -19.748 -19.837 -0.089 101.40 + O2 0.000e+00 0.000e+00 -71.336 -71.336 0.000 30.40 +Pb 3.508e-06 + Pb(OH)2 2.427e-06 2.429e-06 -5.615 -5.615 0.000 (0) + Pb(OH)3- 7.028e-07 6.684e-07 -6.153 -6.175 -0.022 (0) + PbOH+ 2.738e-07 2.604e-07 -6.562 -6.584 -0.022 (0) + PbCO3 5.716e-08 5.719e-08 -7.243 -7.243 0.000 (0) + Pb(OH)4-2 4.487e-08 3.670e-08 -7.348 -7.435 -0.087 (0) + Pb(CO3)2-2 1.037e-09 8.485e-10 -8.984 -9.071 -0.087 (0) + Pb+2 6.813e-10 5.572e-10 -9.167 -9.254 -0.087 -15.50 + Pb3(OH)4+2 9.205e-11 7.528e-11 -10.036 -10.123 -0.087 (0) + PbCl+ 2.424e-11 2.305e-11 -10.615 -10.637 -0.022 7.96 + PbHCO3+ 2.445e-12 2.325e-12 -11.612 -11.634 -0.022 (0) + PbCl2 3.795e-14 3.797e-14 -13.421 -13.421 0.000 34.97 + Pb2OH+3 5.106e-15 3.249e-15 -14.292 -14.488 -0.196 (0) + PbCl3- 3.296e-17 3.135e-17 -16.482 -16.504 -0.022 65.96 + PbCl4-2 1.906e-20 1.559e-20 -19.720 -19.807 -0.087 101.40 ------------------------------Saturation indices------------------------------- @@ -3169,16 +3169,16 @@ Pb 4.922e-06 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - Cerussite -1.42 -14.55 -13.13 PbCO3 - CH4(g) -12.34 -15.14 -2.80 CH4 - CO2(g) -8.04 -9.51 -1.47 CO2 - H2(g) -7.55 -10.66 -3.10 H2 + Cerussite -1.35 -14.48 -13.13 PbCO3 + CH4(g) -11.60 -14.41 -2.80 CH4 + CO2(g) -7.84 -9.31 -1.47 CO2 + H2(g) -7.42 -10.52 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite 0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -1.00 11.64 12.64 PbO - O2(g) -68.18 -71.07 -2.89 O2 + Hydrocerussite -0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -1.13 11.51 12.64 PbO + O2(g) -68.44 -71.34 -2.89 O2 Pb -0.00 47.17 47.17 Pb - Pb(OH)2 3.49 11.64 8.15 Pb(OH)2 + Pb(OH)2 3.36 11.51 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3197,92 +3197,92 @@ Mixture 10. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 4.100e-08 5.400e-08 1.300e-08 -Cerussite -0.81 -13.94 -13.13 0.000e+00 0.000e+00 -Hydrocerussite 0.00 -5.82 -5.82 6.232e-08 5.413e-08 -8.192e-09 -Litharge -2.21 10.43 12.64 0.000e+00 0.000e+00 -Pb 0.00 47.17 47.17 1.000e+01 1.000e+01 8.227e-09 +Calcite 0.00 -8.48 -8.48 4.101e-08 5.143e-08 1.042e-08 +Cerussite -0.68 -13.81 -13.13 0.000e+00 0.000e+00 +Hydrocerussite 0.00 -5.82 -5.82 6.237e-08 5.443e-08 -7.942e-09 +Litharge -2.47 10.16 12.64 0.000e+00 0.000e+00 +Pb 0.00 47.17 47.17 1.000e+01 1.000e+01 7.971e-09 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.487e-05 5.487e-09 - Ca 5.260e-04 5.260e-08 - Cl 9.376e-04 9.376e-08 - Pb 5.474e-07 5.474e-11 + C 7.767e-05 7.767e-09 + Ca 5.356e-04 5.356e-08 + Cl 9.513e-04 9.513e-08 + Pb 5.026e-07 5.026e-11 ----------------------------Description of solution---------------------------- - pH = 9.627 Charge balance - pe = -6.479 Adjusted to redox equilibrium + pH = 9.423 Charge balance + pe = -6.408 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 138 Density (g/cm³) = 0.99709 Volume (L) = 0.00010 - Viscosity (mPa s) = 0.89067 + Viscosity (mPa s) = 0.89070 Activity of water = 1.000 - Ionic strength (mol/kgw) = 1.569e-03 + Ionic strength (mol/kgw) = 1.598e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 1.154e-04 - Total CO2 (mol/kg) = 5.487e-05 + Total alkalinity (eq/kg) = 1.208e-04 + Total CO2 (mol/kg) = 7.757e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.227e-17 + Electrical balance (eq) = 6.976e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110132e-02 - Total O = 5.550678e-03 + Total O = 5.550680e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 4.485e-05 4.290e-05 -4.348 -4.368 -0.019 -4.10 - H+ 2.460e-10 2.359e-10 -9.609 -9.627 -0.018 0.00 + OH- 2.804e-05 2.680e-05 -4.552 -4.572 -0.019 -4.10 + H+ 3.938e-10 3.776e-10 -9.405 -9.423 -0.018 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -C(-4) 3.236e-09 - CH4 3.236e-09 3.237e-09 -8.490 -8.490 0.000 35.46 -C(4) 5.487e-05 - HCO3- 3.984e-05 3.815e-05 -4.400 -4.419 -0.019 24.59 - CO3-2 9.022e-06 7.582e-06 -5.045 -5.120 -0.076 -3.90 +C(-4) 9.553e-08 + CH4 9.553e-08 9.557e-08 -7.020 -7.020 0.000 35.46 +C(4) 7.757e-05 + HCO3- 6.269e-05 6.000e-05 -4.203 -4.222 -0.019 24.59 + CO3-2 8.881e-06 7.452e-06 -5.052 -5.128 -0.076 -3.90 CaCO3 5.561e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 2.219e-07 2.126e-07 -6.654 -6.673 -0.019 9.68 - PbCO3 1.972e-07 1.973e-07 -6.705 -6.705 0.000 (0) - CO2 2.023e-08 2.024e-08 -7.694 -7.694 0.000 34.43 - Pb(CO3)2-2 4.484e-09 3.758e-09 -8.348 -8.425 -0.077 (0) - PbHCO3+ 4.742e-11 4.537e-11 -10.324 -10.343 -0.019 (0) - (CO2)2 7.514e-18 7.517e-18 -17.124 -17.124 0.000 68.87 -Ca 5.260e-04 - Ca+2 5.199e-04 4.368e-04 -3.284 -3.360 -0.076 -18.11 + PbCO3 2.683e-07 2.684e-07 -6.571 -6.571 0.000 (0) + CaHCO3+ 1.074e-07 1.028e-07 -6.969 -6.988 -0.019 122.64 + CO2 5.093e-08 5.094e-08 -7.293 -7.293 0.000 34.43 + Pb(CO3)2-2 6.005e-09 5.024e-09 -8.221 -8.299 -0.077 (0) + PbHCO3+ 1.033e-10 9.878e-11 -9.986 -10.005 -0.019 (0) + (CO2)2 4.761e-17 4.763e-17 -16.322 -16.322 0.000 68.87 +Ca 5.356e-04 + Ca+2 5.297e-04 4.444e-04 -3.276 -3.352 -0.076 -18.11 CaCO3 5.561e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 3.211e-07 3.072e-07 -6.493 -6.513 -0.019 (0) - CaHCO3+ 2.219e-07 2.126e-07 -6.654 -6.673 -0.019 9.68 -Cl 9.376e-04 - Cl- 9.376e-04 8.969e-04 -3.028 -3.047 -0.019 18.08 - PbCl+ 5.589e-11 5.347e-11 -10.253 -10.272 -0.019 7.96 - PbCl2 7.599e-14 7.601e-14 -13.119 -13.119 0.000 34.97 - HCl 7.279e-14 7.290e-14 -13.138 -13.137 0.001 (0) - PbCl3- 5.660e-17 5.416e-17 -16.247 -16.266 -0.019 65.96 - PbCl4-2 2.775e-20 2.325e-20 -19.557 -19.634 -0.077 101.38 -H(0) 7.150e-10 - H2 3.575e-10 3.576e-10 -9.447 -9.447 0.000 28.61 + CaOH+ 2.042e-07 1.953e-07 -6.690 -6.709 -0.019 (0) + CaHCO3+ 1.074e-07 1.028e-07 -6.969 -6.988 -0.019 122.64 +Cl 9.513e-04 + Cl- 9.513e-04 9.097e-04 -3.022 -3.041 -0.019 18.08 + PbCl+ 7.848e-11 7.506e-11 -10.105 -10.125 -0.019 7.96 + HCl 1.181e-13 1.183e-13 -12.928 -12.927 0.001 (0) + PbCl2 1.082e-13 1.082e-13 -12.966 -12.966 0.000 34.97 + PbCl3- 8.175e-17 7.819e-17 -16.087 -16.107 -0.019 65.96 + PbCl4-2 4.069e-20 3.404e-20 -19.391 -19.468 -0.077 101.38 +H(0) 1.323e-09 + H2 6.616e-10 6.618e-10 -9.179 -9.179 0.000 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.487 -73.487 0.000 30.40 -Pb 5.474e-07 - Pb(OH)2 2.040e-07 2.040e-07 -6.690 -6.690 0.000 (0) - PbCO3 1.972e-07 1.973e-07 -6.705 -6.705 0.000 (0) - PbOH+ 1.293e-07 1.237e-07 -6.888 -6.907 -0.019 (0) - Pb(OH)3- 1.038e-08 9.929e-09 -7.984 -8.003 -0.019 (0) - Pb(CO3)2-2 4.484e-09 3.758e-09 -8.348 -8.425 -0.077 (0) - Pb+2 1.787e-09 1.497e-09 -8.748 -8.825 -0.077 -15.52 - Pb(OH)4-2 1.150e-10 9.640e-11 -9.939 -10.016 -0.077 (0) - PbCl+ 5.589e-11 5.347e-11 -10.253 -10.272 -0.019 7.96 - PbHCO3+ 4.742e-11 4.537e-11 -10.324 -10.343 -0.019 (0) - Pb3(OH)4+2 1.704e-12 1.428e-12 -11.768 -11.845 -0.077 (0) - PbCl2 7.599e-14 7.601e-14 -13.119 -13.119 0.000 34.97 - Pb2OH+3 6.175e-15 4.149e-15 -14.209 -14.382 -0.173 (0) - PbCl3- 5.660e-17 5.416e-17 -16.247 -16.266 -0.019 65.96 - PbCl4-2 2.775e-20 2.325e-20 -19.557 -19.634 -0.077 101.38 + O2 0.000e+00 0.000e+00 -74.022 -74.021 0.000 30.40 +Pb 5.026e-07 + PbCO3 2.683e-07 2.684e-07 -6.571 -6.571 0.000 (0) + PbOH+ 1.119e-07 1.070e-07 -6.951 -6.971 -0.019 (0) + Pb(OH)2 1.102e-07 1.103e-07 -6.958 -6.958 0.000 (0) + Pb(CO3)2-2 6.005e-09 5.024e-09 -8.221 -8.299 -0.077 (0) + Pb(OH)3- 3.506e-09 3.353e-09 -8.455 -8.475 -0.019 (0) + Pb+2 2.477e-09 2.073e-09 -8.606 -8.684 -0.077 -15.52 + PbHCO3+ 1.033e-10 9.878e-11 -9.986 -10.005 -0.019 (0) + PbCl+ 7.848e-11 7.506e-11 -10.105 -10.125 -0.019 7.96 + Pb(OH)4-2 2.431e-11 2.034e-11 -10.614 -10.692 -0.077 (0) + Pb3(OH)4+2 6.899e-13 5.772e-13 -12.161 -12.239 -0.077 (0) + PbCl2 1.082e-13 1.082e-13 -12.966 -12.966 0.000 34.97 + Pb2OH+3 7.417e-15 4.965e-15 -14.130 -14.304 -0.174 (0) + PbCl3- 8.175e-17 7.819e-17 -16.087 -16.107 -0.019 65.96 + PbCl4-2 4.069e-20 3.404e-20 -19.391 -19.468 -0.077 101.38 ------------------------------Saturation indices------------------------------- @@ -3290,16 +3290,16 @@ Pb 5.474e-07 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - Cerussite -0.81 -13.94 -13.13 PbCO3 - CH4(g) -5.69 -8.49 -2.80 CH4 - CO2(g) -6.23 -7.69 -1.47 CO2 - H2(g) -6.35 -9.45 -3.10 H2 + Cerussite -0.68 -13.81 -13.13 PbCO3 + CH4(g) -4.22 -7.02 -2.80 CH4 + CO2(g) -5.82 -7.29 -1.47 CO2 + H2(g) -6.08 -9.18 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Hydrocerussite 0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -2.21 10.43 12.64 PbO - O2(g) -70.59 -73.49 -2.89 O2 + Litharge -2.47 10.16 12.64 PbO + O2(g) -71.13 -74.02 -2.89 O2 Pb 0.00 47.17 47.17 Pb - Pb(OH)2 2.28 10.43 8.15 Pb(OH)2 + Pb(OH)2 2.01 10.16 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3313,24 +3313,24 @@ Using solution 0. Solution after simulation 3. Elements Molality Moles C 1.000e-03 1.000e-07 - Ca 9.959e-04 9.959e-08 + Ca 9.957e-04 9.957e-08 Cl 1.000e-03 1.000e-07 ----------------------------Description of solution---------------------------- - pH = 8.002 Charge balance - pe = 12.620 Adjusted to redox equilibrium + pH = 7.997 Charge balance + pe = 12.625 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 222 Density (g/cm³) = 0.99715 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89160 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.957e-03 + Ionic strength (mol/kgw) = 2.970e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 9.918e-04 + Total alkalinity (eq/kg) = 9.914e-04 Total CO2 (mol/kg) = 1.000e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = -2.198e-20 + Electrical balance (eq) = -2.241e-20 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 0 Total H = 1.110134e-02 @@ -3341,29 +3341,29 @@ Using solution 0. Solution after simulation 3. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.080e-06 1.017e-06 -5.967 -5.993 -0.026 -4.08 - H+ 1.052e-08 9.954e-09 -7.978 -8.002 -0.024 0.00 + OH- 1.067e-06 1.004e-06 -5.972 -5.998 -0.026 -4.08 + H+ 1.065e-08 1.008e-08 -7.973 -7.997 -0.024 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.279 -145.278 0.000 35.46 + CH4 0.000e+00 0.000e+00 -145.270 -145.270 0.000 35.46 C(4) 1.000e-03 - HCO3- 9.593e-04 9.050e-04 -3.018 -3.043 -0.025 24.60 - CO2 2.025e-05 2.026e-05 -4.694 -4.693 0.000 34.43 - CaHCO3+ 9.500e-06 8.968e-06 -5.022 -5.047 -0.025 9.69 + HCO3- 9.655e-04 9.108e-04 -3.015 -3.041 -0.025 24.60 + CO2 2.063e-05 2.064e-05 -4.685 -4.685 0.000 34.43 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CO3-2 5.383e-06 4.264e-06 -5.269 -5.370 -0.101 -3.85 - (CO2)2 7.526e-12 7.531e-12 -11.123 -11.123 0.000 68.87 -Ca 9.959e-04 - Ca+2 9.808e-04 7.767e-04 -3.008 -3.110 -0.101 -18.07 - CaHCO3+ 9.500e-06 8.968e-06 -5.022 -5.047 -0.025 9.69 + CO3-2 5.353e-06 4.238e-06 -5.271 -5.373 -0.101 -3.85 + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + (CO2)2 7.814e-12 7.819e-12 -11.107 -11.107 0.000 68.87 +Ca 9.957e-04 + Ca+2 9.872e-04 7.814e-04 -3.006 -3.107 -0.102 -18.07 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.374e-08 1.295e-08 -7.862 -7.888 -0.026 (0) + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + CaOH+ 1.366e-08 1.287e-08 -7.865 -7.891 -0.026 (0) Cl 1.000e-03 - Cl- 1.000e-03 9.419e-04 -3.000 -3.026 -0.026 18.10 - HCl 3.220e-12 3.230e-12 -11.492 -11.491 0.001 (0) + Cl- 1.000e-03 9.418e-04 -3.000 -3.026 -0.026 18.10 + HCl 3.260e-12 3.270e-12 -11.487 -11.485 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 -O(0) 5.109e-04 +O(0) 5.108e-04 O2 2.554e-04 2.556e-04 -3.593 -3.592 0.000 30.40 ------------------------------Saturation indices------------------------------- @@ -3372,8 +3372,8 @@ O(0) 5.109e-04 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -142.48 -145.28 -2.80 CH4 - CO2(g) -3.23 -4.69 -1.47 CO2 + CH4(g) -142.47 -145.27 -2.80 CH4 + CO2(g) -3.22 -4.69 -1.47 CO2 H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O O2(g) -0.70 -3.59 -2.89 O2 @@ -3396,38 +3396,38 @@ Mixture 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.354e-12 4.471e-12 3.117e-12 -Cerussite -5.52 -18.65 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -5.70 -11.52 -5.82 0.000e+00 0.000e+00 -Litharge -9.91 2.73 12.64 0.000e+00 0.000e+00 +Calcite 0.00 -8.48 -8.48 0.000e+00 6.971e-13 6.971e-13 +Cerussite -5.06 -18.19 -13.13 0.000e+00 0.000e+00 +Hydrocerussite -5.25 -11.07 -5.82 0.000e+00 0.000e+00 +Litharge -9.46 3.18 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - 1.779e-12 Surface + diffuse layer charge, eq + -2.624e-17 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.752e-01 psi, V - 6.821e+00 -F*psi/RT - 9.167e+02 exp(-F*psi/RT) + -1.751e-01 psi, V + 6.817e+00 -F*psi/RT + 9.132e+02 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.142e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.379e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.135e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.372e+01 (= c_DL / c_free if z is +1). Element Moles - C 2.6300e-07 - Ca 5.0014e-04 - Cl 3.7818e-08 - H 2.4032e-07 - O 1.2307e-06 - Pb 4.0786e-14 + C 1.2230e-07 + Ca 5.0007e-04 + Cl 3.7933e-08 + H 9.9281e-08 + O 8.0826e-07 + Pb 1.1766e-13 Sura 1.000e-03 moles @@ -3440,28 +3440,28 @@ Sura Elements Molality Moles - C 9.998e-04 9.998e-08 - Ca 9.964e-04 9.964e-08 - Cl 9.997e-04 9.997e-08 - Pb 4.171e-12 4.171e-16 + C 1.000e-03 1.000e-07 + Ca 9.956e-04 9.956e-08 + Cl 9.999e-04 9.999e-08 + Pb 1.204e-11 1.204e-15 ----------------------------Description of solution---------------------------- - pH = 8.002 Charge balance - pe = 12.620 Adjusted to redox equilibrium + pH = 7.997 Charge balance + pe = 12.625 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 222 Density (g/cm³) = 0.99715 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89160 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.958e-03 + Ionic strength (mol/kgw) = 2.970e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 9.915e-04 - Total CO2 (mol/kg) = 9.998e-04 + Total alkalinity (eq/kg) = 9.913e-04 + Total CO2 (mol/kg) = 1.000e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.622e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.04 - Iterations = 1 (13 overall) + Electrical balance (eq) = 9.208e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 1 (14 overall) Total H = 1.110134e-02 Total O = 5.550971e-03 @@ -3470,52 +3470,52 @@ Sura Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.079e-06 1.016e-06 -5.967 -5.993 -0.026 -4.08 - H+ 1.052e-08 9.957e-09 -7.978 -8.002 -0.024 0.00 + OH- 1.067e-06 1.004e-06 -5.972 -5.998 -0.026 -4.08 + H+ 1.065e-08 1.008e-08 -7.973 -7.997 -0.024 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.278 -145.278 0.000 35.46 -C(4) 9.998e-04 - HCO3- 9.591e-04 9.048e-04 -3.018 -3.043 -0.025 24.60 - CO2 2.025e-05 2.026e-05 -4.694 -4.693 0.000 34.43 - CaHCO3+ 9.503e-06 8.970e-06 -5.022 -5.047 -0.025 9.69 + CH4 0.000e+00 0.000e+00 -145.270 -145.270 0.000 35.46 +C(4) 1.000e-03 + HCO3- 9.655e-04 9.108e-04 -3.015 -3.041 -0.025 24.60 + CO2 2.063e-05 2.064e-05 -4.686 -4.685 0.000 34.43 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CO3-2 5.380e-06 4.262e-06 -5.269 -5.370 -0.101 -3.85 - (CO2)2 7.527e-12 7.532e-12 -11.123 -11.123 0.000 68.87 - PbCO3 3.896e-12 3.899e-12 -11.409 -11.409 0.000 (0) - Pb(CO3)2-2 5.296e-14 4.173e-14 -13.276 -13.380 -0.103 (0) - PbHCO3+ 4.016e-14 3.783e-14 -13.396 -13.422 -0.026 (0) -Ca 9.964e-04 - Ca+2 9.814e-04 7.771e-04 -3.008 -3.110 -0.101 -18.07 - CaHCO3+ 9.503e-06 8.970e-06 -5.022 -5.047 -0.025 9.69 + CO3-2 5.353e-06 4.239e-06 -5.271 -5.373 -0.101 -3.85 + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + PbCO3 1.124e-11 1.125e-11 -10.949 -10.949 0.000 (0) + (CO2)2 7.812e-12 7.817e-12 -11.107 -11.107 0.000 68.87 + Pb(CO3)2-2 1.520e-13 1.198e-13 -12.818 -12.922 -0.104 (0) + PbHCO3+ 1.173e-13 1.105e-13 -12.931 -12.957 -0.026 (0) +Ca 9.956e-04 + Ca+2 9.871e-04 7.813e-04 -3.006 -3.107 -0.102 -18.07 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.375e-08 1.295e-08 -7.862 -7.888 -0.026 (0) -Cl 9.997e-04 - Cl- 9.997e-04 9.416e-04 -3.000 -3.026 -0.026 18.10 - HCl 3.220e-12 3.230e-12 -11.492 -11.491 0.001 (0) - PbCl+ 2.094e-15 1.973e-15 -14.679 -14.705 -0.026 7.97 - PbCl2 2.943e-18 2.945e-18 -17.531 -17.531 0.000 34.97 - PbCl3- 2.338e-21 2.203e-21 -20.631 -20.657 -0.026 65.97 - PbCl4-2 1.260e-24 9.928e-25 -23.900 -24.003 -0.103 101.43 + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + CaOH+ 1.366e-08 1.287e-08 -7.865 -7.891 -0.026 (0) +Cl 9.999e-04 + Cl- 9.999e-04 9.417e-04 -3.000 -3.026 -0.026 18.10 + HCl 3.260e-12 3.269e-12 -11.487 -11.486 0.001 (0) + PbCl+ 6.077e-15 5.725e-15 -14.216 -14.242 -0.026 7.97 + PbCl2 8.539e-18 8.545e-18 -17.069 -17.068 0.000 34.97 + PbCl3- 6.784e-21 6.392e-21 -20.168 -20.194 -0.026 65.97 + PbCl4-2 3.657e-24 2.881e-24 -23.437 -23.540 -0.104 101.43 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 O(0) 5.107e-04 O2 2.553e-04 2.555e-04 -3.593 -3.593 0.000 30.40 -Pb 4.171e-12 - PbCO3 3.896e-12 3.899e-12 -11.409 -11.409 0.000 (0) - PbOH+ 1.094e-13 1.031e-13 -12.961 -12.987 -0.026 (0) - Pb+2 6.680e-14 5.264e-14 -13.175 -13.279 -0.103 -15.47 - Pb(CO3)2-2 5.296e-14 4.173e-14 -13.276 -13.380 -0.103 (0) - PbHCO3+ 4.016e-14 3.783e-14 -13.396 -13.422 -0.026 (0) - Pb(OH)2 4.025e-15 4.027e-15 -14.395 -14.395 0.000 (0) - PbCl+ 2.094e-15 1.973e-15 -14.679 -14.705 -0.026 7.97 - Pb(OH)3- 4.929e-18 4.644e-18 -17.307 -17.333 -0.026 (0) - PbCl2 2.943e-18 2.945e-18 -17.531 -17.531 0.000 34.97 - PbCl3- 2.338e-21 2.203e-21 -20.631 -20.657 -0.026 65.97 - Pb(OH)4-2 1.356e-21 1.068e-21 -20.868 -20.971 -0.103 (0) - PbCl4-2 1.260e-24 9.928e-25 -23.900 -24.003 -0.103 101.43 - Pb2OH+3 2.076e-25 1.215e-25 -24.683 -24.915 -0.233 (0) - Pb3(OH)4+2 2.482e-32 1.956e-32 -31.605 -31.709 -0.103 (0) +Pb 1.204e-11 + PbCO3 1.124e-11 1.125e-11 -10.949 -10.949 0.000 (0) + PbOH+ 3.136e-13 2.955e-13 -12.504 -12.529 -0.026 (0) + Pb+2 1.939e-13 1.527e-13 -12.712 -12.816 -0.104 -15.47 + Pb(CO3)2-2 1.520e-13 1.198e-13 -12.818 -12.922 -0.104 (0) + PbHCO3+ 1.173e-13 1.105e-13 -12.931 -12.957 -0.026 (0) + Pb(OH)2 1.140e-14 1.141e-14 -13.943 -13.943 0.000 (0) + PbCl+ 6.077e-15 5.725e-15 -14.216 -14.242 -0.026 7.97 + Pb(OH)3- 1.379e-17 1.300e-17 -16.860 -16.886 -0.026 (0) + PbCl2 8.539e-18 8.545e-18 -17.069 -17.068 0.000 34.97 + PbCl3- 6.784e-21 6.392e-21 -20.168 -20.194 -0.026 65.97 + Pb(OH)4-2 3.750e-21 2.954e-21 -20.426 -20.530 -0.104 (0) + PbCl4-2 3.657e-24 2.881e-24 -23.437 -23.540 -0.104 101.43 + Pb2OH+3 1.728e-24 1.010e-24 -23.762 -23.996 -0.233 (0) + Pb3(OH)4+2 5.778e-31 4.552e-31 -30.238 -30.342 -0.104 (0) ------------------------------Saturation indices------------------------------- @@ -3523,16 +3523,16 @@ Pb 4.171e-12 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - Cerussite -5.52 -18.65 -13.13 PbCO3 - CH4(g) -142.48 -145.28 -2.80 CH4 - CO2(g) -3.23 -4.69 -1.47 CO2 + Cerussite -5.06 -18.19 -13.13 PbCO3 + CH4(g) -142.47 -145.27 -2.80 CH4 + CO2(g) -3.22 -4.69 -1.47 CO2 H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite -5.70 -11.52 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -9.91 2.73 12.64 PbO + Hydrocerussite -5.25 -11.07 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -9.46 3.18 12.64 PbO O2(g) -0.70 -3.59 -2.89 O2 - Pb -42.65 4.52 47.17 Pb - Pb(OH)2 -5.42 2.73 8.15 Pb(OH)2 + Pb -42.20 4.97 47.17 Pb + Pb(OH)2 -4.97 3.18 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3552,38 +3552,38 @@ Mixture 2. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.211e-12 5.091e-12 3.880e-12 -Cerussite -4.36 -17.49 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -4.55 -10.37 -5.82 0.000e+00 0.000e+00 -Litharge -8.75 3.88 12.64 0.000e+00 0.000e+00 +Calcite 0.00 -8.48 -8.48 1.615e-13 7.069e-12 6.908e-12 +Cerussite -3.96 -17.09 -13.13 0.000e+00 0.000e+00 +Hydrocerussite -4.15 -9.97 -5.82 0.000e+00 0.000e+00 +Litharge -8.36 4.28 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - 8.885e-15 Surface + diffuse layer charge, eq + 4.103e-16 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.752e-01 psi, V - 6.821e+00 -F*psi/RT - 9.171e+02 exp(-F*psi/RT) + -1.751e-01 psi, V + 6.817e+00 -F*psi/RT + 9.135e+02 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.143e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.380e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.136e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.373e+01 (= c_DL / c_free if z is +1). Element Moles - C 2.6296e-07 - Ca 5.0014e-04 - Cl 3.7801e-08 - H 2.4029e-07 - O 1.2298e-06 - Pb 5.8771e-13 + C 1.2224e-07 + Ca 5.0007e-04 + Cl 3.7905e-08 + H 9.9237e-08 + O 8.0728e-07 + Pb 1.4784e-12 Sura 1.000e-03 moles @@ -3596,27 +3596,27 @@ Sura Elements Molality Moles - C 9.999e-04 9.999e-08 - Ca 9.959e-04 9.959e-08 - Cl 9.996e-04 9.996e-08 - Pb 6.011e-11 6.011e-15 + C 9.997e-04 9.997e-08 + Ca 9.952e-04 9.952e-08 + Cl 9.994e-04 9.994e-08 + Pb 1.512e-10 1.512e-14 ----------------------------Description of solution---------------------------- - pH = 8.002 Charge balance - pe = 12.620 Adjusted to redox equilibrium + pH = 7.997 Charge balance + pe = 12.625 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 222 Density (g/cm³) = 0.99715 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89160 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.957e-03 + Ionic strength (mol/kgw) = 2.968e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 9.917e-04 - Total CO2 (mol/kg) = 9.999e-04 + Total alkalinity (eq/kg) = 9.911e-04 + Total CO2 (mol/kg) = 9.997e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.410e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.01 + Electrical balance (eq) = 6.335e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 1 (15 overall) Total H = 1.110134e-02 Total O = 5.550971e-03 @@ -3626,52 +3626,52 @@ Sura Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.080e-06 1.017e-06 -5.967 -5.993 -0.026 -4.08 - H+ 1.052e-08 9.953e-09 -7.978 -8.002 -0.024 0.00 + OH- 1.067e-06 1.005e-06 -5.972 -5.998 -0.026 -4.08 + H+ 1.064e-08 1.007e-08 -7.973 -7.997 -0.024 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.277 -145.277 0.000 35.46 -C(4) 9.999e-04 - HCO3- 9.592e-04 9.049e-04 -3.018 -3.043 -0.025 24.60 - CO2 2.024e-05 2.025e-05 -4.694 -4.694 0.000 34.43 - CaHCO3+ 9.499e-06 8.967e-06 -5.022 -5.047 -0.025 9.69 + CH4 0.000e+00 0.000e+00 -145.269 -145.269 0.000 35.46 +C(4) 9.997e-04 + HCO3- 9.653e-04 9.105e-04 -3.015 -3.041 -0.025 24.60 + CO2 2.061e-05 2.062e-05 -4.686 -4.686 0.000 34.43 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CO3-2 5.383e-06 4.264e-06 -5.269 -5.370 -0.101 -3.85 - PbCO3 5.614e-11 5.618e-11 -10.251 -10.250 0.000 (0) - (CO2)2 7.522e-12 7.527e-12 -11.124 -11.123 0.000 68.87 - Pb(CO3)2-2 7.634e-13 6.017e-13 -12.117 -12.221 -0.103 (0) - PbHCO3+ 5.784e-13 5.450e-13 -12.238 -12.264 -0.026 (0) -Ca 9.959e-04 - Ca+2 9.808e-04 7.767e-04 -3.008 -3.110 -0.101 -18.07 - CaHCO3+ 9.499e-06 8.967e-06 -5.022 -5.047 -0.025 9.69 + CO3-2 5.355e-06 4.240e-06 -5.271 -5.373 -0.101 -3.85 + CaHCO3+ 2.906e-06 2.743e-06 -5.537 -5.562 -0.025 122.66 + PbCO3 1.412e-10 1.413e-10 -9.850 -9.850 0.000 (0) + (CO2)2 7.798e-12 7.804e-12 -11.108 -11.108 0.000 68.87 + Pb(CO3)2-2 1.911e-12 1.505e-12 -11.719 -11.822 -0.104 (0) + PbHCO3+ 1.473e-12 1.387e-12 -11.832 -11.858 -0.026 (0) +Ca 9.952e-04 + Ca+2 9.867e-04 7.810e-04 -3.006 -3.107 -0.102 -18.07 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.374e-08 1.295e-08 -7.862 -7.888 -0.026 (0) -Cl 9.996e-04 - Cl- 9.996e-04 9.415e-04 -3.000 -3.026 -0.026 18.10 - HCl 3.219e-12 3.228e-12 -11.492 -11.491 0.001 (0) - PbCl+ 3.016e-14 2.842e-14 -13.521 -13.546 -0.026 7.97 - PbCl2 4.237e-17 4.240e-17 -16.373 -16.373 0.000 34.97 - PbCl3- 3.365e-20 3.171e-20 -19.473 -19.499 -0.026 65.97 - PbCl4-2 1.813e-23 1.429e-23 -22.742 -22.845 -0.103 101.43 + CaHCO3+ 2.906e-06 2.743e-06 -5.537 -5.562 -0.025 122.66 + CaOH+ 1.366e-08 1.287e-08 -7.865 -7.890 -0.026 (0) +Cl 9.994e-04 + Cl- 9.994e-04 9.412e-04 -3.000 -3.026 -0.026 18.10 + HCl 3.256e-12 3.265e-12 -11.487 -11.486 0.001 (0) + PbCl+ 7.629e-14 7.188e-14 -13.118 -13.143 -0.026 7.97 + PbCl2 1.071e-16 1.072e-16 -15.970 -15.970 0.000 34.97 + PbCl3- 8.508e-20 8.016e-20 -19.070 -19.096 -0.026 65.97 + PbCl4-2 4.584e-23 3.611e-23 -22.339 -22.442 -0.104 101.43 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.393 0.000 28.61 O(0) 5.098e-04 O2 2.549e-04 2.551e-04 -3.594 -3.593 0.000 30.40 -Pb 6.011e-11 - PbCO3 5.614e-11 5.618e-11 -10.251 -10.250 0.000 (0) - PbOH+ 1.576e-12 1.485e-12 -11.802 -11.828 -0.026 (0) - Pb+2 9.620e-13 7.581e-13 -12.017 -12.120 -0.103 -15.47 - Pb(CO3)2-2 7.634e-13 6.017e-13 -12.117 -12.221 -0.103 (0) - PbHCO3+ 5.784e-13 5.450e-13 -12.238 -12.264 -0.026 (0) - Pb(OH)2 5.801e-14 5.805e-14 -13.236 -13.236 0.000 (0) - PbCl+ 3.016e-14 2.842e-14 -13.521 -13.546 -0.026 7.97 - Pb(OH)3- 7.107e-17 6.697e-17 -16.148 -16.174 -0.026 (0) - PbCl2 4.237e-17 4.240e-17 -16.373 -16.373 0.000 34.97 - PbCl3- 3.365e-20 3.171e-20 -19.473 -19.499 -0.026 65.97 - Pb(OH)4-2 1.956e-20 1.541e-20 -19.709 -19.812 -0.103 (0) - Pb2OH+3 4.307e-23 2.521e-23 -22.366 -22.598 -0.233 (0) - PbCl4-2 1.813e-23 1.429e-23 -22.742 -22.845 -0.103 101.43 - Pb3(OH)4+2 7.427e-29 5.853e-29 -28.129 -28.233 -0.103 (0) +Pb 1.512e-10 + PbCO3 1.412e-10 1.413e-10 -9.850 -9.850 0.000 (0) + PbOH+ 3.942e-12 3.714e-12 -11.404 -11.430 -0.026 (0) + Pb+2 2.435e-12 1.918e-12 -11.614 -11.717 -0.104 -15.47 + Pb(CO3)2-2 1.911e-12 1.505e-12 -11.719 -11.822 -0.104 (0) + PbHCO3+ 1.473e-12 1.387e-12 -11.832 -11.858 -0.026 (0) + Pb(OH)2 1.433e-13 1.434e-13 -12.844 -12.843 0.000 (0) + PbCl+ 7.629e-14 7.188e-14 -13.118 -13.143 -0.026 7.97 + Pb(OH)3- 1.736e-16 1.635e-16 -15.761 -15.786 -0.026 (0) + PbCl2 1.071e-16 1.072e-16 -15.970 -15.970 0.000 34.97 + PbCl3- 8.508e-20 8.016e-20 -19.070 -19.096 -0.026 65.97 + Pb(OH)4-2 4.721e-20 3.719e-20 -19.326 -19.430 -0.104 (0) + Pb2OH+3 2.728e-22 1.595e-22 -21.564 -21.797 -0.233 (0) + PbCl4-2 4.584e-23 3.611e-23 -22.339 -22.442 -0.104 101.43 + Pb3(OH)4+2 1.148e-27 9.042e-28 -26.940 -27.044 -0.104 (0) ------------------------------Saturation indices------------------------------- @@ -3679,16 +3679,16 @@ Pb 6.011e-11 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - Cerussite -4.36 -17.49 -13.13 PbCO3 - CH4(g) -142.47 -145.28 -2.80 CH4 - CO2(g) -3.23 -4.69 -1.47 CO2 + Cerussite -3.96 -17.09 -13.13 PbCO3 + CH4(g) -142.47 -145.27 -2.80 CH4 + CO2(g) -3.22 -4.69 -1.47 CO2 H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite -4.55 -10.37 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -8.75 3.88 12.64 PbO + Hydrocerussite -4.15 -9.97 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -8.36 4.28 12.64 PbO O2(g) -0.70 -3.59 -2.89 O2 - Pb -41.49 5.68 47.17 Pb - Pb(OH)2 -4.27 3.88 8.15 Pb(OH)2 + Pb -41.10 6.07 47.17 Pb + Pb(OH)2 -3.87 4.28 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3708,38 +3708,38 @@ Mixture 3. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 2.981e-12 3.834e-11 3.536e-11 -Cerussite -3.30 -16.43 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -3.48 -9.30 -5.82 0.000e+00 0.000e+00 -Litharge -7.69 4.95 12.64 0.000e+00 0.000e+00 +Calcite 0.00 -8.48 -8.48 3.114e-12 5.201e-11 4.890e-11 +Cerussite -2.97 -16.10 -13.13 0.000e+00 0.000e+00 +Hydrocerussite -3.16 -8.98 -5.82 0.000e+00 0.000e+00 +Litharge -7.37 5.26 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - 1.503e-15 Surface + diffuse layer charge, eq + 1.441e-15 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.753e-01 psi, V - 6.822e+00 -F*psi/RT - 9.180e+02 exp(-F*psi/RT) + -1.752e-01 psi, V + 6.819e+00 -F*psi/RT + 9.153e+02 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.144e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.381e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.138e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.375e+01 (= c_DL / c_free if z is +1). Element Moles - C 2.6267e-07 - Ca 5.0014e-04 - Cl 3.7733e-08 - H 2.4004e-07 - O 1.2257e-06 - Pb 6.7777e-12 + C 1.2187e-07 + Ca 5.0007e-04 + Cl 3.7799e-08 + H 9.8966e-08 + O 8.0306e-07 + Pb 1.4287e-11 Sura 1.000e-03 moles @@ -3752,27 +3752,27 @@ Sura Elements Molality Moles - C 9.992e-04 9.992e-08 - Ca 9.949e-04 9.949e-08 - Cl 9.982e-04 9.982e-08 - Pb 6.932e-10 6.932e-14 + C 9.977e-04 9.977e-08 + Ca 9.934e-04 9.934e-08 + Cl 9.975e-04 9.975e-08 + Pb 1.461e-09 1.461e-13 ----------------------------Description of solution---------------------------- - pH = 8.003 Charge balance - pe = 12.618 Adjusted to redox equilibrium + pH = 7.998 Charge balance + pe = 12.622 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 222 Density (g/cm³) = 0.99715 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89160 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.954e-03 + Ionic strength (mol/kgw) = 2.963e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 9.910e-04 - Total CO2 (mol/kg) = 9.992e-04 + Total alkalinity (eq/kg) = 9.892e-04 + Total CO2 (mol/kg) = 9.977e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.474e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.01 + Electrical balance (eq) = 6.289e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 1 (15 overall) Total H = 1.110134e-02 Total O = 5.550970e-03 @@ -3782,52 +3782,52 @@ Sura Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.081e-06 1.018e-06 -5.966 -5.992 -0.026 -4.08 - H+ 1.050e-08 9.938e-09 -7.979 -8.003 -0.024 0.00 + OH- 1.071e-06 1.009e-06 -5.970 -5.996 -0.026 -4.08 + H+ 1.060e-08 1.004e-08 -7.975 -7.998 -0.024 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.272 -145.271 0.000 35.46 -C(4) 9.992e-04 - HCO3- 9.586e-04 9.043e-04 -3.018 -3.044 -0.025 24.60 - CO2 2.020e-05 2.021e-05 -4.695 -4.694 0.000 34.43 - CaHCO3+ 9.485e-06 8.953e-06 -5.023 -5.048 -0.025 9.69 + CH4 0.000e+00 0.000e+00 -145.265 -145.265 0.000 35.46 +C(4) 9.977e-04 + HCO3- 9.634e-04 9.088e-04 -3.016 -3.042 -0.025 24.60 + CO2 2.050e-05 2.051e-05 -4.688 -4.688 0.000 34.43 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CO3-2 5.387e-06 4.268e-06 -5.269 -5.370 -0.101 -3.85 - PbCO3 6.474e-10 6.478e-10 -9.189 -9.189 0.000 (0) - Pb(CO3)2-2 8.811e-12 6.945e-12 -11.055 -11.158 -0.103 (0) - (CO2)2 7.490e-12 7.495e-12 -11.126 -11.125 0.000 68.87 - PbHCO3+ 6.660e-12 6.275e-12 -11.177 -11.202 -0.026 (0) -Ca 9.949e-04 - Ca+2 9.798e-04 7.760e-04 -3.009 -3.110 -0.101 -18.07 - CaHCO3+ 9.485e-06 8.953e-06 -5.023 -5.048 -0.025 9.69 + CO3-2 5.363e-06 4.247e-06 -5.271 -5.372 -0.101 -3.85 + CaHCO3+ 2.896e-06 2.733e-06 -5.538 -5.563 -0.025 122.66 + PbCO3 1.365e-09 1.366e-09 -8.865 -8.865 0.000 (0) + Pb(CO3)2-2 1.849e-11 1.457e-11 -10.733 -10.837 -0.104 (0) + PbHCO3+ 1.418e-11 1.336e-11 -10.848 -10.874 -0.026 (0) + (CO2)2 7.713e-12 7.719e-12 -11.113 -11.112 0.000 68.87 +Ca 9.934e-04 + Ca+2 9.849e-04 7.797e-04 -3.007 -3.108 -0.101 -18.07 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.375e-08 1.296e-08 -7.862 -7.887 -0.026 (0) -Cl 9.982e-04 - Cl- 9.982e-04 9.403e-04 -3.001 -3.027 -0.026 18.10 - HCl 3.210e-12 3.219e-12 -11.494 -11.492 0.001 (0) - PbCl+ 3.470e-13 3.270e-13 -12.460 -12.485 -0.026 7.97 - PbCl2 4.869e-16 4.873e-16 -15.313 -15.312 0.000 34.97 - PbCl3- 3.863e-19 3.639e-19 -18.413 -18.439 -0.026 65.97 - PbCl4-2 2.078e-22 1.638e-22 -21.682 -21.786 -0.103 101.43 + CaHCO3+ 2.896e-06 2.733e-06 -5.538 -5.563 -0.025 122.66 + CaOH+ 1.369e-08 1.289e-08 -7.864 -7.890 -0.026 (0) +Cl 9.975e-04 + Cl- 9.975e-04 9.395e-04 -3.001 -3.027 -0.026 18.10 + HCl 3.238e-12 3.248e-12 -11.490 -11.488 0.001 (0) + PbCl+ 7.346e-13 6.921e-13 -12.134 -12.160 -0.026 7.97 + PbCl2 1.030e-15 1.031e-15 -14.987 -14.987 0.000 34.97 + PbCl3- 8.163e-19 7.691e-19 -18.088 -18.114 -0.026 65.97 + PbCl4-2 4.389e-22 3.458e-22 -21.358 -21.461 -0.104 101.43 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.392 -44.392 0.000 28.61 O(0) 5.062e-04 O2 2.531e-04 2.533e-04 -3.597 -3.596 0.000 30.40 -Pb 6.932e-10 - PbCO3 6.474e-10 6.478e-10 -9.189 -9.189 0.000 (0) - PbOH+ 1.819e-11 1.714e-11 -10.740 -10.766 -0.026 (0) - Pb+2 1.108e-11 8.735e-12 -10.955 -11.059 -0.103 -15.47 - Pb(CO3)2-2 8.811e-12 6.945e-12 -11.055 -11.158 -0.103 (0) - PbHCO3+ 6.660e-12 6.275e-12 -11.177 -11.202 -0.026 (0) - Pb(OH)2 6.704e-13 6.709e-13 -12.174 -12.173 0.000 (0) - PbCl+ 3.470e-13 3.270e-13 -12.460 -12.485 -0.026 7.97 - Pb(OH)3- 8.226e-16 7.750e-16 -15.085 -15.111 -0.026 (0) - PbCl2 4.869e-16 4.873e-16 -15.313 -15.312 0.000 34.97 - PbCl3- 3.863e-19 3.639e-19 -18.413 -18.439 -0.026 65.97 - Pb(OH)4-2 2.267e-19 1.787e-19 -18.645 -18.748 -0.103 (0) - Pb2OH+3 5.725e-21 3.352e-21 -20.242 -20.475 -0.233 (0) - PbCl4-2 2.078e-22 1.638e-22 -21.682 -21.786 -0.103 101.43 - Pb3(OH)4+2 1.143e-25 9.007e-26 -24.942 -25.045 -0.103 (0) +Pb 1.461e-09 + PbCO3 1.365e-09 1.366e-09 -8.865 -8.865 0.000 (0) + PbOH+ 3.816e-11 3.595e-11 -10.418 -10.444 -0.026 (0) + Pb+2 2.348e-11 1.850e-11 -10.629 -10.733 -0.104 -15.47 + Pb(CO3)2-2 1.849e-11 1.457e-11 -10.733 -10.837 -0.104 (0) + PbHCO3+ 1.418e-11 1.336e-11 -10.848 -10.874 -0.026 (0) + Pb(OH)2 1.393e-12 1.394e-12 -11.856 -11.856 0.000 (0) + PbCl+ 7.346e-13 6.921e-13 -12.134 -12.160 -0.026 7.97 + Pb(OH)3- 1.692e-15 1.595e-15 -14.771 -14.797 -0.026 (0) + PbCl2 1.030e-15 1.031e-15 -14.987 -14.987 0.000 34.97 + PbCl3- 8.163e-19 7.691e-19 -18.088 -18.114 -0.026 65.97 + Pb(OH)4-2 4.619e-19 3.640e-19 -18.335 -18.439 -0.104 (0) + Pb2OH+3 2.546e-20 1.489e-20 -19.594 -19.827 -0.233 (0) + PbCl4-2 4.389e-22 3.458e-22 -21.358 -21.461 -0.104 101.43 + Pb3(OH)4+2 1.045e-24 8.234e-25 -23.981 -24.084 -0.104 (0) ------------------------------Saturation indices------------------------------- @@ -3835,16 +3835,16 @@ Pb 6.932e-10 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - Cerussite -3.30 -16.43 -13.13 PbCO3 - CH4(g) -142.47 -145.27 -2.80 CH4 - CO2(g) -3.23 -4.69 -1.47 CO2 + Cerussite -2.97 -16.10 -13.13 PbCO3 + CH4(g) -142.46 -145.27 -2.80 CH4 + CO2(g) -3.22 -4.69 -1.47 CO2 H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite -3.48 -9.30 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -7.69 4.95 12.64 PbO + Hydrocerussite -3.16 -8.98 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -7.37 5.26 12.64 PbO O2(g) -0.70 -3.60 -2.89 O2 - Pb -40.43 6.74 47.17 Pb - Pb(OH)2 -3.20 4.95 8.15 Pb(OH)2 + Pb -40.11 7.06 47.17 Pb + Pb(OH)2 -2.89 5.26 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3864,38 +3864,38 @@ Mixture 4. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 3.030e-11 2.785e-10 2.482e-10 -Cerussite -2.32 -15.45 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -2.50 -8.32 -5.82 0.000e+00 0.000e+00 -Litharge -6.71 5.93 12.64 0.000e+00 0.000e+00 +Calcite 0.00 -8.48 -8.48 3.785e-11 3.025e-10 2.647e-10 +Cerussite -2.09 -15.22 -13.13 0.000e+00 0.000e+00 +Hydrocerussite -2.27 -8.09 -5.82 0.000e+00 0.000e+00 +Litharge -6.47 6.16 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - 2.343e-15 Surface + diffuse layer charge, eq + 1.293e-15 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² -1.754e-01 psi, V 6.827e+00 -F*psi/RT - 9.222e+02 exp(-F*psi/RT) + 9.228e+02 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.150e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.387e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.149e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.385e+01 (= c_DL / c_free if z is +1). Element Moles - C 2.6067e-07 - Ca 5.0014e-04 - Cl 3.7492e-08 - H 2.3830e-07 - O 1.2088e-06 - Pb 6.4208e-11 + C 1.1984e-07 + Ca 5.0007e-04 + Cl 3.7446e-08 + H 9.7487e-08 + O 7.8638e-07 + Pb 1.0939e-10 Sura 1.000e-03 moles @@ -3908,82 +3908,82 @@ Sura Elements Molality Moles - C 9.937e-04 9.937e-08 - Ca 9.903e-04 9.903e-08 - Cl 9.942e-04 9.942e-08 - Pb 6.565e-09 6.565e-13 + C 9.859e-04 9.859e-08 + Ca 9.852e-04 9.852e-08 + Cl 9.923e-04 9.923e-08 + Pb 1.118e-08 1.118e-12 ----------------------------Description of solution---------------------------- pH = 8.007 Charge balance - pe = 12.611 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 221 + pe = 12.612 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 220 Density (g/cm³) = 0.99715 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89159 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.940e-03 + Ionic strength (mol/kgw) = 2.939e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 9.858e-04 - Total CO2 (mol/kg) = 9.937e-04 + Total alkalinity (eq/kg) = 9.781e-04 + Total CO2 (mol/kg) = 9.859e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.436e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.01 + Electrical balance (eq) = 6.517e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 1 (15 overall) Total H = 1.110134e-02 - Total O = 5.550968e-03 + Total O = 5.550965e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.092e-06 1.028e-06 -5.962 -5.988 -0.026 -4.08 - H+ 1.040e-08 9.845e-09 -7.983 -8.007 -0.024 0.00 + OH- 1.091e-06 1.028e-06 -5.962 -5.988 -0.026 -4.08 + H+ 1.040e-08 9.848e-09 -7.983 -8.007 -0.024 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.257 -145.256 0.000 35.46 -C(4) 9.937e-04 - HCO3- 9.534e-04 8.996e-04 -3.021 -3.046 -0.025 24.60 - CO2 1.990e-05 1.991e-05 -4.701 -4.701 0.000 34.43 - CaHCO3+ 9.394e-06 8.869e-06 -5.027 -5.052 -0.025 9.69 + CH4 0.000e+00 0.000e+00 -145.257 -145.257 0.000 35.46 +C(4) 9.859e-04 + HCO3- 9.522e-04 8.985e-04 -3.021 -3.046 -0.025 24.60 + CO2 1.989e-05 1.990e-05 -4.701 -4.701 0.000 34.43 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CO3-2 5.406e-06 4.285e-06 -5.267 -5.368 -0.101 -3.85 - PbCO3 6.131e-09 6.136e-09 -8.212 -8.212 0.000 (0) - Pb(CO3)2-2 8.375e-11 6.605e-11 -10.077 -10.180 -0.103 (0) - PbHCO3+ 6.247e-11 5.887e-11 -10.204 -10.230 -0.026 (0) - (CO2)2 7.273e-12 7.278e-12 -11.138 -11.138 0.000 68.87 -Ca 9.903e-04 - Ca+2 9.753e-04 7.728e-04 -3.011 -3.112 -0.101 -18.07 - CaHCO3+ 9.394e-06 8.869e-06 -5.027 -5.052 -0.025 9.69 + CO3-2 5.398e-06 4.279e-06 -5.268 -5.369 -0.101 -3.85 + CaHCO3+ 2.841e-06 2.682e-06 -5.547 -5.571 -0.025 122.66 + PbCO3 1.044e-08 1.045e-08 -7.981 -7.981 0.000 (0) + Pb(CO3)2-2 1.424e-10 1.123e-10 -9.846 -9.950 -0.103 (0) + PbHCO3+ 1.065e-10 1.003e-10 -9.973 -9.999 -0.026 (0) + (CO2)2 7.260e-12 7.265e-12 -11.139 -11.139 0.000 68.87 +Ca 9.852e-04 + Ca+2 9.768e-04 7.740e-04 -3.010 -3.111 -0.101 -18.07 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.382e-08 1.303e-08 -7.859 -7.885 -0.026 (0) -Cl 9.942e-04 - Cl- 9.942e-04 9.366e-04 -3.003 -3.028 -0.026 18.10 - PbCl+ 3.260e-12 3.072e-12 -11.487 -11.513 -0.026 7.97 - HCl 3.167e-12 3.176e-12 -11.499 -11.498 0.001 (0) - PbCl2 4.557e-15 4.560e-15 -14.341 -14.341 0.000 34.97 - PbCl3- 3.600e-18 3.392e-18 -17.444 -17.470 -0.026 65.97 - PbCl4-2 1.928e-21 1.521e-21 -20.715 -20.818 -0.103 101.43 + CaHCO3+ 2.841e-06 2.682e-06 -5.547 -5.571 -0.025 122.66 + CaOH+ 1.384e-08 1.304e-08 -7.859 -7.885 -0.026 (0) +Cl 9.923e-04 + Cl- 9.923e-04 9.348e-04 -3.003 -3.029 -0.026 18.10 + PbCl+ 5.551e-12 5.231e-12 -11.256 -11.281 -0.026 7.97 + HCl 3.162e-12 3.171e-12 -11.500 -11.499 0.001 (0) + PbCl2 7.745e-15 7.750e-15 -14.111 -14.111 0.000 34.97 + PbCl3- 6.106e-18 5.755e-18 -17.214 -17.240 -0.026 65.97 + PbCl4-2 3.265e-21 2.575e-21 -20.486 -20.589 -0.103 101.43 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.387 -44.386 0.000 28.61 O(0) 4.938e-04 O2 2.469e-04 2.471e-04 -3.607 -3.607 0.000 30.40 -Pb 6.565e-09 - PbCO3 6.131e-09 6.136e-09 -8.212 -8.212 0.000 (0) - PbOH+ 1.732e-10 1.632e-10 -9.762 -9.787 -0.026 (0) - Pb+2 1.045e-10 8.239e-11 -9.981 -10.084 -0.103 -15.47 - Pb(CO3)2-2 8.375e-11 6.605e-11 -10.077 -10.180 -0.103 (0) - PbHCO3+ 6.247e-11 5.887e-11 -10.204 -10.230 -0.026 (0) - Pb(OH)2 6.444e-12 6.448e-12 -11.191 -11.191 0.000 (0) - PbCl+ 3.260e-12 3.072e-12 -11.487 -11.513 -0.026 7.97 - Pb(OH)3- 7.980e-15 7.520e-15 -14.098 -14.124 -0.026 (0) - PbCl2 4.557e-15 4.560e-15 -14.341 -14.341 0.000 34.97 - PbCl3- 3.600e-18 3.392e-18 -17.444 -17.470 -0.026 65.97 - Pb(OH)4-2 2.219e-18 1.750e-18 -17.654 -17.757 -0.103 (0) - Pb2OH+3 5.135e-19 3.010e-19 -18.289 -18.521 -0.232 (0) - PbCl4-2 1.928e-21 1.521e-21 -20.715 -20.818 -0.103 101.43 - Pb3(OH)4+2 9.951e-23 7.848e-23 -22.002 -22.105 -0.103 (0) +Pb 1.118e-08 + PbCO3 1.044e-08 1.045e-08 -7.981 -7.981 0.000 (0) + PbOH+ 2.953e-10 2.783e-10 -9.530 -9.555 -0.026 (0) + Pb+2 1.782e-10 1.406e-10 -9.749 -9.852 -0.103 -15.47 + Pb(CO3)2-2 1.424e-10 1.123e-10 -9.846 -9.950 -0.103 (0) + PbHCO3+ 1.065e-10 1.003e-10 -9.973 -9.999 -0.026 (0) + Pb(OH)2 1.099e-11 1.099e-11 -10.959 -10.959 0.000 (0) + PbCl+ 5.551e-12 5.231e-12 -11.256 -11.281 -0.026 7.97 + Pb(OH)3- 1.360e-14 1.282e-14 -13.866 -13.892 -0.026 (0) + PbCl2 7.745e-15 7.750e-15 -14.111 -14.111 0.000 34.97 + PbCl3- 6.106e-18 5.755e-18 -17.214 -17.240 -0.026 65.97 + Pb(OH)4-2 3.780e-18 2.981e-18 -17.422 -17.526 -0.103 (0) + Pb2OH+3 1.494e-18 8.758e-19 -17.826 -18.058 -0.232 (0) + PbCl4-2 3.265e-21 2.575e-21 -20.486 -20.589 -0.103 101.43 + Pb3(OH)4+2 4.935e-22 3.892e-22 -21.307 -21.410 -0.103 (0) ------------------------------Saturation indices------------------------------- @@ -3991,16 +3991,16 @@ Pb 6.565e-09 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - Cerussite -2.32 -15.45 -13.13 PbCO3 + Cerussite -2.09 -15.22 -13.13 PbCO3 CH4(g) -142.45 -145.26 -2.80 CH4 CO2(g) -3.23 -4.70 -1.47 CO2 H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite -2.50 -8.32 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -6.71 5.93 12.64 PbO + Hydrocerussite -2.27 -8.09 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -6.47 6.16 12.64 PbO O2(g) -0.71 -3.61 -2.89 O2 - Pb -39.44 7.73 47.17 Pb - Pb(OH)2 -2.22 5.93 8.15 Pb(OH)2 + Pb -39.21 7.96 47.17 Pb + Pb(OH)2 -1.99 6.16 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4020,38 +4020,38 @@ Mixture 5. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 3.413e-10 1.533e-09 1.192e-09 -Cerussite -1.46 -14.59 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -1.63 -7.45 -5.82 0.000e+00 0.000e+00 -Litharge -5.81 6.83 12.64 0.000e+00 0.000e+00 +Calcite 0.00 -8.48 -8.48 3.324e-10 1.219e-09 8.871e-10 +Cerussite -1.34 -14.47 -13.13 0.000e+00 0.000e+00 +Hydrocerussite -1.50 -7.32 -5.82 0.000e+00 0.000e+00 +Litharge -5.66 6.97 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - 7.510e-14 Surface + diffuse layer charge, eq + 6.412e-16 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.759e-01 psi, V - 6.847e+00 -F*psi/RT - 9.414e+02 exp(-F*psi/RT) + -1.762e-01 psi, V + 6.860e+00 -F*psi/RT + 9.531e+02 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.177e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.411e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.190e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.424e+01 (= c_DL / c_free if z is +1). Element Moles - C 2.4921e-07 - Ca 5.0014e-04 - Cl 3.6805e-08 - H 2.2833e-07 - O 1.1436e-06 - Pb 4.6741e-10 + C 1.1068e-07 + Ca 5.0007e-04 + Cl 3.6525e-08 + H 9.0737e-08 + O 7.2892e-07 + Pb 6.1731e-10 Sura 1.000e-03 moles @@ -4064,82 +4064,82 @@ Sura Elements Molality Moles - C 9.592e-04 9.592e-08 - Ca 9.699e-04 9.699e-08 - Cl 9.861e-04 9.861e-08 - Pb 4.773e-08 4.773e-12 + C 9.289e-04 9.289e-08 + Ca 9.538e-04 9.538e-08 + Cl 9.837e-04 9.837e-08 + Pb 6.298e-08 6.298e-12 ----------------------------Description of solution---------------------------- - pH = 8.030 Charge balance - pe = 12.580 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 217 + pH = 8.044 Charge balance + pe = 12.566 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 214 Density (g/cm³) = 0.99715 Volume (L) = 0.00010 - Viscosity (mPa s) = 0.89156 + Viscosity (mPa s) = 0.89154 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.880e-03 + Ionic strength (mol/kgw) = 2.845e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 9.532e-04 - Total CO2 (mol/kg) = 9.592e-04 + Total alkalinity (eq/kg) = 9.240e-04 + Total CO2 (mol/kg) = 9.289e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.447e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.01 - Iterations = 1 (14 overall) + Electrical balance (eq) = 6.862e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 1 (15 overall) Total H = 1.110134e-02 - Total O = 5.550955e-03 + Total O = 5.550946e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.150e-06 1.083e-06 -5.939 -5.965 -0.026 -4.08 - H+ 9.863e-09 9.341e-09 -8.006 -8.030 -0.024 0.00 + OH- 1.189e-06 1.121e-06 -5.925 -5.950 -0.026 -4.08 + H+ 9.530e-09 9.029e-09 -8.021 -8.044 -0.023 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.228 -145.228 0.000 35.46 -C(4) 9.592e-04 - HCO3- 9.210e-04 8.695e-04 -3.036 -3.061 -0.025 24.60 - CO2 1.825e-05 1.826e-05 -4.739 -4.738 0.000 34.43 - CaHCO3+ 8.909e-06 8.416e-06 -5.050 -5.075 -0.025 9.69 + CH4 0.000e+00 0.000e+00 -145.254 -145.254 0.000 35.46 +C(4) 9.289e-04 + HCO3- 8.979e-04 8.480e-04 -3.047 -3.072 -0.025 24.60 + CO2 1.721e-05 1.721e-05 -4.764 -4.764 0.000 34.43 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CO3-2 5.495e-06 4.365e-06 -5.260 -5.360 -0.100 -3.85 - PbCO3 4.456e-08 4.459e-08 -7.351 -7.351 0.000 (0) - Pb(CO3)2-2 6.186e-10 4.889e-10 -9.209 -9.311 -0.102 (0) - PbHCO3+ 4.306e-10 4.060e-10 -9.366 -9.391 -0.026 (0) - (CO2)2 6.118e-12 6.122e-12 -11.213 -11.213 0.000 68.87 -Ca 9.699e-04 - Ca+2 9.554e-04 7.586e-04 -3.020 -3.120 -0.100 -18.07 - CaHCO3+ 8.909e-06 8.416e-06 -5.050 -5.075 -0.025 9.69 + CO3-2 5.538e-06 4.405e-06 -5.257 -5.356 -0.099 -3.85 + CaHCO3+ 2.603e-06 2.459e-06 -5.585 -5.609 -0.025 122.65 + PbCO3 5.878e-08 5.881e-08 -7.231 -7.231 0.000 (0) + Pb(CO3)2-2 8.222e-10 6.507e-10 -9.085 -9.187 -0.102 (0) + PbHCO3+ 5.487e-10 5.176e-10 -9.261 -9.286 -0.025 (0) + (CO2)2 5.435e-12 5.439e-12 -11.265 -11.264 0.000 68.87 +Ca 9.538e-04 + Ca+2 9.456e-04 7.518e-04 -3.024 -3.124 -0.100 -18.07 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.429e-08 1.348e-08 -7.845 -7.870 -0.026 (0) -Cl 9.861e-04 - Cl- 9.861e-04 9.295e-04 -3.006 -3.032 -0.026 18.10 - PbCl+ 2.307e-11 2.175e-11 -10.637 -10.663 -0.026 7.97 - HCl 2.982e-12 2.991e-12 -11.525 -11.524 0.001 (0) - PbCl2 3.202e-14 3.204e-14 -13.495 -13.494 0.000 34.97 - PbCl3- 2.509e-17 2.366e-17 -16.601 -16.626 -0.026 65.97 - PbCl4-2 1.331e-20 1.052e-20 -19.876 -19.978 -0.102 101.43 + CaHCO3+ 2.603e-06 2.459e-06 -5.585 -5.609 -0.025 122.65 + CaOH+ 1.465e-08 1.382e-08 -7.834 -7.860 -0.025 (0) +Cl 9.837e-04 + Cl- 9.837e-04 9.275e-04 -3.007 -3.033 -0.026 18.09 + PbCl+ 3.008e-11 2.837e-11 -10.522 -10.547 -0.025 7.97 + HCl 2.877e-12 2.885e-12 -11.541 -11.540 0.001 (0) + PbCl2 4.168e-14 4.171e-14 -13.380 -13.380 0.000 34.97 + PbCl3- 3.258e-17 3.073e-17 -16.487 -16.512 -0.025 65.97 + PbCl4-2 1.724e-20 1.364e-20 -19.764 -19.865 -0.102 101.43 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.370 -44.370 0.000 28.61 -O(0) 4.578e-04 +O(0) 4.577e-04 O2 2.289e-04 2.290e-04 -3.640 -3.640 0.000 30.40 -Pb 4.773e-08 - PbCO3 4.456e-08 4.459e-08 -7.351 -7.351 0.000 (0) - PbOH+ 1.301e-09 1.227e-09 -8.886 -8.911 -0.026 (0) - Pb+2 7.437e-10 5.878e-10 -9.129 -9.231 -0.102 -15.47 - Pb(CO3)2-2 6.186e-10 4.889e-10 -9.209 -9.311 -0.102 (0) - PbHCO3+ 4.306e-10 4.060e-10 -9.366 -9.391 -0.026 (0) - Pb(OH)2 5.106e-11 5.110e-11 -10.292 -10.292 0.000 (0) - PbCl+ 2.307e-11 2.175e-11 -10.637 -10.663 -0.026 7.97 - Pb(OH)3- 6.661e-14 6.280e-14 -13.176 -13.202 -0.026 (0) - PbCl2 3.202e-14 3.204e-14 -13.495 -13.494 0.000 34.97 - Pb2OH+3 2.741e-17 1.615e-17 -16.562 -16.792 -0.230 (0) - PbCl3- 2.509e-17 2.366e-17 -16.601 -16.626 -0.026 65.97 - Pb(OH)4-2 1.948e-17 1.540e-17 -16.710 -16.812 -0.102 (0) - Pb3(OH)4+2 4.449e-20 3.516e-20 -19.352 -19.454 -0.102 (0) - PbCl4-2 1.331e-20 1.052e-20 -19.876 -19.978 -0.102 101.43 +Pb 6.298e-08 + PbCO3 5.878e-08 5.881e-08 -7.231 -7.231 0.000 (0) + PbOH+ 1.759e-09 1.659e-09 -8.755 -8.780 -0.025 (0) + Pb+2 9.708e-10 7.684e-10 -9.013 -9.114 -0.102 -15.47 + Pb(CO3)2-2 8.222e-10 6.507e-10 -9.085 -9.187 -0.102 (0) + PbHCO3+ 5.487e-10 5.176e-10 -9.261 -9.286 -0.025 (0) + Pb(OH)2 7.145e-11 7.150e-11 -10.146 -10.146 0.000 (0) + PbCl+ 3.008e-11 2.837e-11 -10.522 -10.547 -0.025 7.97 + Pb(OH)3- 9.639e-14 9.092e-14 -13.016 -13.041 -0.025 (0) + PbCl2 4.168e-14 4.171e-14 -13.380 -13.380 0.000 34.97 + Pb2OH+3 4.831e-17 2.854e-17 -16.316 -16.544 -0.229 (0) + PbCl3- 3.258e-17 3.073e-17 -16.487 -16.512 -0.025 65.97 + Pb(OH)4-2 2.915e-17 2.307e-17 -16.535 -16.637 -0.102 (0) + Pb3(OH)4+2 1.137e-19 8.999e-20 -18.944 -19.046 -0.102 (0) + PbCl4-2 1.724e-20 1.364e-20 -19.764 -19.865 -0.102 101.43 ------------------------------Saturation indices------------------------------- @@ -4147,16 +4147,16 @@ Pb 4.773e-08 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - Cerussite -1.46 -14.59 -13.13 PbCO3 - CH4(g) -142.43 -145.23 -2.80 CH4 - CO2(g) -3.27 -4.74 -1.47 CO2 + Cerussite -1.34 -14.47 -13.13 PbCO3 + CH4(g) -142.45 -145.25 -2.80 CH4 + CO2(g) -3.30 -4.76 -1.47 CO2 H2(g) -41.27 -44.37 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite -1.63 -7.45 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -5.81 6.83 12.64 PbO + Hydrocerussite -1.50 -7.32 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -5.66 6.97 12.64 PbO O2(g) -0.75 -3.64 -2.89 O2 - Pb -38.52 8.65 47.17 Pb - Pb(OH)2 -1.32 6.83 8.15 Pb(OH)2 + Pb -38.38 8.79 47.17 Pb + Pb(OH)2 -1.18 6.97 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4176,38 +4176,38 @@ Mixture 6. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 2.179e-09 4.313e-09 2.134e-09 -Cerussite -0.77 -13.90 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -0.88 -6.70 -5.82 0.000e+00 0.000e+00 -Litharge -4.92 7.71 12.64 0.000e+00 0.000e+00 +Calcite 0.00 -8.48 -8.48 1.148e-09 7.190e-09 6.042e-09 +Cerussite -0.78 -13.91 -13.13 0.000e+00 0.000e+00 +Hydrocerussite -0.85 -6.67 -5.82 0.000e+00 0.000e+00 +Litharge -4.81 7.82 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - -6.444e-16 Surface + diffuse layer charge, eq + 6.588e-15 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.781e-01 psi, V - 6.931e+00 -F*psi/RT - 1.024e+03 exp(-F*psi/RT) + -1.793e-01 psi, V + 6.977e+00 -F*psi/RT + 1.072e+03 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.285e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.515e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.342e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.571e+01 (= c_DL / c_free if z is +1). Element Moles - C 1.9756e-07 - Ca 5.0011e-04 - Cl 3.5392e-08 - H 1.8268e-07 - O 9.1838e-07 - Pb 2.3056e-09 + C 7.7292e-08 + Ca 5.0005e-04 + Cl 3.4837e-08 + H 6.5067e-08 + O 5.6026e-07 + Pb 2.2686e-09 Sura 1.000e-03 moles @@ -4220,82 +4220,82 @@ Sura Elements Molality Moles - C 7.914e-04 7.914e-08 - Ca 8.909e-04 8.909e-08 - Cl 9.888e-04 9.888e-08 - Pb 2.337e-07 2.337e-11 + C 6.956e-04 6.956e-08 + Ca 8.476e-04 8.476e-08 + Cl 9.952e-04 9.952e-08 + Pb 2.286e-07 2.286e-11 ----------------------------Description of solution---------------------------- - pH = 8.144 Charge balance - pe = 12.444 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 202 - Density (g/cm³) = 0.99714 + pH = 8.214 Charge balance + pe = 12.374 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 195 + Density (g/cm³) = 0.99713 Volume (L) = 0.00010 - Viscosity (mPa s) = 0.89143 + Viscosity (mPa s) = 0.89136 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.648e-03 + Ionic strength (mol/kgw) = 2.529e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 7.930e-04 - Total CO2 (mol/kg) = 7.914e-04 + Total alkalinity (eq/kg) = 7.005e-04 + Total CO2 (mol/kg) = 6.956e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.435e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.02 + Electrical balance (eq) = 1.010e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 1 (15 overall) - Total H = 1.110133e-02 - Total O = 5.550899e-03 + Total H = 1.110132e-02 + Total O = 5.550874e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.493e-06 1.410e-06 -5.826 -5.851 -0.025 -4.09 - H+ 7.564e-09 7.178e-09 -8.121 -8.144 -0.023 0.00 + OH- 1.753e-06 1.657e-06 -5.756 -5.781 -0.024 -4.09 + H+ 6.429e-09 6.107e-09 -8.192 -8.214 -0.022 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.246 -145.246 0.000 35.46 -C(4) 7.914e-04 - HCO3- 7.613e-04 7.203e-04 -3.118 -3.142 -0.024 24.60 - CO2 1.162e-05 1.163e-05 -4.935 -4.935 0.000 34.43 - CaHCO3+ 6.831e-06 6.467e-06 -5.165 -5.189 -0.024 9.69 - CO3-2 5.873e-06 4.706e-06 -5.231 -5.327 -0.096 -3.86 + CH4 0.000e+00 0.000e+00 -145.369 -145.369 0.000 35.46 +C(4) 6.956e-04 + HCO3- 6.732e-04 6.377e-04 -3.172 -3.195 -0.024 24.60 + CO2 8.753e-06 8.756e-06 -5.058 -5.058 0.000 34.43 + CO3-2 6.083e-06 4.897e-06 -5.216 -5.310 -0.094 -3.86 CaCO3 5.560e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - PbCO3 2.174e-07 2.175e-07 -6.663 -6.663 0.000 (0) - Pb(CO3)2-2 3.224e-09 2.571e-09 -8.492 -8.590 -0.098 (0) - PbHCO3+ 1.610e-09 1.522e-09 -8.793 -8.818 -0.025 (0) - (CO2)2 2.479e-12 2.481e-12 -11.606 -11.605 0.000 68.87 -Ca 8.909e-04 - Ca+2 8.785e-04 7.037e-04 -3.056 -3.153 -0.096 -18.08 - CaHCO3+ 6.831e-06 6.467e-06 -5.165 -5.189 -0.024 9.69 + CaHCO3+ 1.755e-06 1.663e-06 -5.756 -5.779 -0.023 122.65 + PbCO3 2.119e-07 2.120e-07 -6.674 -6.674 0.000 (0) + Pb(CO3)2-2 3.254e-09 2.608e-09 -8.488 -8.584 -0.096 (0) + PbHCO3+ 1.334e-09 1.262e-09 -8.875 -8.899 -0.024 (0) + (CO2)2 1.406e-12 1.407e-12 -11.852 -11.852 0.000 68.87 +Ca 8.476e-04 + Ca+2 8.403e-04 6.762e-04 -3.076 -3.170 -0.094 -18.08 CaCO3 5.560e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.722e-08 1.627e-08 -7.764 -7.789 -0.025 (0) -Cl 9.888e-04 - Cl- 9.888e-04 9.342e-04 -3.005 -3.030 -0.025 18.09 - PbCl+ 1.047e-10 9.891e-11 -9.980 -10.005 -0.025 7.97 - HCl 2.304e-12 2.310e-12 -11.638 -11.636 0.001 (0) - PbCl2 1.464e-13 1.464e-13 -12.835 -12.834 0.000 34.97 - PbCl3- 1.150e-16 1.087e-16 -15.939 -15.964 -0.025 65.97 - PbCl4-2 6.092e-20 4.859e-20 -19.215 -19.313 -0.098 101.42 + CaHCO3+ 1.755e-06 1.663e-06 -5.756 -5.779 -0.023 122.65 + CaOH+ 1.942e-08 1.838e-08 -7.712 -7.736 -0.024 (0) +Cl 9.952e-04 + Cl- 9.952e-04 9.414e-04 -3.002 -3.026 -0.024 18.09 + PbCl+ 9.868e-11 9.337e-11 -10.006 -10.030 -0.024 7.97 + HCl 1.975e-12 1.980e-12 -11.704 -11.703 0.001 (0) + PbCl2 1.392e-13 1.393e-13 -12.856 -12.856 0.000 34.97 + PbCl3- 1.101e-16 1.042e-16 -15.958 -15.982 -0.024 65.97 + PbCl4-2 5.856e-20 4.693e-20 -19.232 -19.329 -0.096 101.42 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.326 -44.325 0.000 28.61 O(0) 3.728e-04 O2 1.864e-04 1.865e-04 -3.730 -3.729 0.000 30.40 -Pb 2.337e-07 - PbCO3 2.174e-07 2.175e-07 -6.663 -6.663 0.000 (0) - PbOH+ 7.645e-09 7.225e-09 -8.117 -8.141 -0.025 (0) - Pb+2 3.335e-09 2.660e-09 -8.477 -8.575 -0.098 -15.48 - Pb(CO3)2-2 3.224e-09 2.571e-09 -8.492 -8.590 -0.098 (0) - PbHCO3+ 1.610e-09 1.522e-09 -8.793 -8.818 -0.025 (0) - Pb(OH)2 3.913e-10 3.916e-10 -9.407 -9.407 0.000 (0) - PbCl+ 1.047e-10 9.891e-11 -9.980 -10.005 -0.025 7.97 - Pb(OH)3- 6.627e-13 6.263e-13 -12.179 -12.203 -0.025 (0) - PbCl2 1.464e-13 1.464e-13 -12.835 -12.834 0.000 34.97 - Pb2OH+3 7.156e-16 4.302e-16 -15.145 -15.366 -0.221 (0) - Pb(OH)4-2 2.506e-16 1.999e-16 -15.601 -15.699 -0.098 (0) - PbCl3- 1.150e-16 1.087e-16 -15.939 -15.964 -0.025 65.97 - Pb3(OH)4+2 1.171e-17 9.342e-18 -16.931 -17.030 -0.098 (0) - PbCl4-2 6.092e-20 4.859e-20 -19.215 -19.313 -0.098 101.42 +Pb 2.286e-07 + PbCO3 2.119e-07 2.120e-07 -6.674 -6.674 0.000 (0) + PbOH+ 8.407e-09 7.954e-09 -8.075 -8.099 -0.024 (0) + Pb(CO3)2-2 3.254e-09 2.608e-09 -8.488 -8.584 -0.096 (0) + Pb+2 3.109e-09 2.491e-09 -8.507 -8.604 -0.096 -15.48 + PbHCO3+ 1.334e-09 1.262e-09 -8.875 -8.899 -0.024 (0) + Pb(OH)2 5.064e-10 5.067e-10 -9.295 -9.295 0.000 (0) + PbCl+ 9.868e-11 9.337e-11 -10.006 -10.030 -0.024 7.97 + Pb(OH)3- 1.007e-12 9.526e-13 -11.997 -12.021 -0.024 (0) + PbCl2 1.392e-13 1.393e-13 -12.856 -12.856 0.000 34.97 + Pb2OH+3 7.300e-16 4.436e-16 -15.137 -15.353 -0.216 (0) + Pb(OH)4-2 4.459e-16 3.574e-16 -15.351 -15.447 -0.096 (0) + PbCl3- 1.101e-16 1.042e-16 -15.958 -15.982 -0.024 65.97 + Pb3(OH)4+2 1.828e-17 1.465e-17 -16.738 -16.834 -0.096 (0) + PbCl4-2 5.856e-20 4.693e-20 -19.232 -19.329 -0.096 101.42 ------------------------------Saturation indices------------------------------- @@ -4303,16 +4303,16 @@ Pb 2.337e-07 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - Cerussite -0.77 -13.90 -13.13 PbCO3 - CH4(g) -142.44 -145.25 -2.80 CH4 - CO2(g) -3.47 -4.93 -1.47 CO2 + Cerussite -0.78 -13.91 -13.13 PbCO3 + CH4(g) -142.57 -145.37 -2.80 CH4 + CO2(g) -3.59 -5.06 -1.47 CO2 H2(g) -41.22 -44.33 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite -0.88 -6.70 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -4.92 7.71 12.64 PbO + Hydrocerussite -0.85 -6.67 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -4.81 7.82 12.64 PbO O2(g) -0.84 -3.73 -2.89 O2 - Pb -37.60 9.58 47.17 Pb - Pb(OH)2 -0.44 7.71 8.15 Pb(OH)2 + Pb -37.48 9.69 47.17 Pb + Pb(OH)2 -0.33 7.82 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4332,126 +4332,126 @@ Mixture 7. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.900e-07 3.161e-07 1.261e-07 -Cerussite -0.54 -13.67 -13.13 0.000e+00 0.000e+00 -Hydrocerussite 0.00 -5.82 -5.82 0.000e+00 3.513e-08 3.513e-08 -Litharge -2.75 9.88 12.64 0.000e+00 0.000e+00 +Calcite 0.00 -8.48 -8.48 1.499e-07 2.114e-07 6.145e-08 +Cerussite -1.03 -14.16 -13.13 0.000e+00 0.000e+00 +Hydrocerussite 0.00 -5.82 -5.82 1.690e-08 6.300e-08 4.610e-08 +Litharge -1.78 10.85 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - -7.312e-16 Surface + diffuse layer charge, eq + -1.313e-15 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² -1.871e-01 psi, V 7.283e+00 -F*psi/RT - 1.455e+03 exp(-F*psi/RT) + 1.456e+03 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.737e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.998e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.738e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 3.000e+01 (= c_DL / c_free if z is +1). Element Moles - C 2.5106e-08 + C 6.6030e-09 Ca 5.0003e-04 - Cl 3.3300e-08 - H 2.6664e-08 - O 2.7693e-07 - Pb 6.3964e-09 + Cl 3.3479e-08 + H 2.9536e-08 + O 2.4259e-07 + Pb 6.5190e-09 Sura 1.000e-03 moles Mole Log Species Moles Fraction Molality Molality - Sura- 1.000e-03 1.000 9.999e+00 1.000 + Sura- 1.000e-03 1.000 1.000e+01 1.000 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.097e-04 1.098e-08 - Ca 6.243e-04 6.243e-08 - Cl 1.109e-03 1.109e-07 - Pb 5.438e-07 5.438e-11 + C 3.129e-05 3.129e-09 + Ca 6.238e-04 6.238e-08 + Cl 1.116e-03 1.116e-07 + Pb 9.009e-07 9.009e-11 ----------------------------Description of solution---------------------------- - pH = 9.181 Charge balance - pe = 11.347 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 158 + pH = 9.912 Charge balance + pe = 10.617 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 169 Density (g/cm³) = 0.99710 Volume (L) = 0.00010 - Viscosity (mPa s) = 0.89079 + Viscosity (mPa s) = 0.89071 Activity of water = 1.000 - Ionic strength (mol/kgw) = 1.862e-03 + Ionic strength (mol/kgw) = 1.861e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 1.399e-04 - Total CO2 (mol/kg) = 1.097e-04 + Total alkalinity (eq/kg) = 1.336e-04 + Total CO2 (mol/kg) = 3.129e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.359e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.02 + Electrical balance (eq) = 5.184e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 1 (16 overall) - Total H = 1.110194e-02 - Total O = 5.551020e-03 + Total H = 1.110177e-02 + Total O = 5.550918e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.613e-05 1.537e-05 -4.792 -4.813 -0.021 -4.10 - H+ 6.887e-10 6.584e-10 -9.162 -9.181 -0.020 0.00 + OH- 8.664e-05 8.255e-05 -4.062 -4.083 -0.021 -4.10 + H+ 1.282e-10 1.226e-10 -9.892 -9.912 -0.020 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -146.710 -146.710 0.000 35.46 -C(4) 1.097e-04 - HCO3- 9.524e-05 9.086e-05 -4.021 -4.042 -0.020 24.59 - CO3-2 7.812e-06 6.471e-06 -5.107 -5.189 -0.082 -3.89 + CH4 0.000e+00 0.000e+00 -148.170 -148.169 0.000 35.46 +C(4) 3.129e-05 + HCO3- 1.775e-05 1.693e-05 -4.751 -4.771 -0.020 24.59 + CO3-2 7.817e-06 6.476e-06 -5.107 -5.189 -0.082 -3.89 CaCO3 5.561e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 6.216e-07 5.932e-07 -6.207 -6.227 -0.020 9.68 - PbCO3 3.708e-07 3.710e-07 -6.431 -6.431 0.000 (0) - CO2 1.345e-07 1.345e-07 -6.871 -6.871 0.000 34.43 - Pb(CO3)2-2 7.304e-09 6.030e-09 -8.136 -8.220 -0.083 (0) - PbHCO3+ 2.498e-10 2.381e-10 -9.602 -9.623 -0.021 (0) - (CO2)2 3.320e-16 3.321e-16 -15.479 -15.479 0.000 68.87 -Ca 6.243e-04 - Ca+2 6.180e-04 5.118e-04 -3.209 -3.291 -0.082 -18.10 + PbCO3 1.209e-07 1.210e-07 -6.917 -6.917 0.000 (0) + CaHCO3+ 3.499e-08 3.339e-08 -7.456 -7.476 -0.020 122.65 + CO2 4.666e-09 4.667e-09 -8.331 -8.331 0.000 34.43 + Pb(CO3)2-2 2.384e-09 1.968e-09 -8.623 -8.706 -0.083 (0) + PbHCO3+ 1.517e-11 1.446e-11 -10.819 -10.840 -0.021 (0) + (CO2)2 3.996e-19 3.998e-19 -18.398 -18.398 0.000 68.87 +Ca 6.238e-04 + Ca+2 6.175e-04 5.114e-04 -3.209 -3.291 -0.082 -18.10 CaCO3 5.561e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 6.216e-07 5.932e-07 -6.207 -6.227 -0.020 9.68 - CaOH+ 1.353e-07 1.290e-07 -6.869 -6.889 -0.021 (0) -Cl 1.109e-03 - Cl- 1.109e-03 1.057e-03 -2.955 -2.976 -0.021 18.09 - PbCl+ 1.457e-10 1.388e-10 -9.837 -9.857 -0.021 7.96 - HCl 2.393e-13 2.398e-13 -12.621 -12.620 0.001 (0) - PbCl2 2.325e-13 2.326e-13 -12.634 -12.633 0.000 34.97 - PbCl3- 2.049e-16 1.953e-16 -15.688 -15.709 -0.021 65.96 - PbCl4-2 1.197e-19 9.883e-20 -18.922 -19.005 -0.083 101.39 + CaOH+ 7.262e-07 6.922e-07 -6.139 -6.160 -0.021 (0) + CaHCO3+ 3.499e-08 3.339e-08 -7.456 -7.476 -0.020 122.65 +Cl 1.116e-03 + Cl- 1.116e-03 1.063e-03 -2.952 -2.973 -0.021 18.09 + PbCl+ 4.775e-11 4.551e-11 -10.321 -10.342 -0.021 7.96 + PbCl2 7.667e-14 7.671e-14 -13.115 -13.115 0.000 34.97 + HCl 4.483e-14 4.491e-14 -13.348 -13.348 0.001 (0) + PbCl3- 6.797e-17 6.479e-17 -16.168 -16.188 -0.021 65.96 + PbCl4-2 3.994e-20 3.298e-20 -19.399 -19.482 -0.083 101.39 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.207 -44.207 0.000 28.61 O(0) 2.164e-04 O2 1.082e-04 1.082e-04 -3.966 -3.966 0.000 30.40 -Pb 5.438e-07 - PbCO3 3.708e-07 3.710e-07 -6.431 -6.431 0.000 (0) - PbOH+ 1.025e-07 9.769e-08 -6.989 -7.010 -0.021 (0) - Pb(OH)2 5.769e-08 5.772e-08 -7.239 -7.239 0.000 (0) - Pb(CO3)2-2 7.304e-09 6.030e-09 -8.136 -8.220 -0.083 (0) - Pb+2 3.996e-09 3.299e-09 -8.398 -8.482 -0.083 -15.50 - Pb(OH)3- 1.056e-09 1.006e-09 -8.976 -8.997 -0.021 (0) - PbHCO3+ 2.498e-10 2.381e-10 -9.602 -9.623 -0.021 (0) - PbCl+ 1.457e-10 1.388e-10 -9.837 -9.857 -0.021 7.96 - Pb(OH)4-2 4.241e-12 3.501e-12 -11.373 -11.456 -0.083 (0) - Pb3(OH)4+2 3.050e-13 2.518e-13 -12.516 -12.599 -0.083 (0) - PbCl2 2.325e-13 2.326e-13 -12.634 -12.633 0.000 34.97 - Pb2OH+3 1.111e-14 7.215e-15 -13.954 -14.142 -0.187 (0) - PbCl3- 2.049e-16 1.953e-16 -15.688 -15.709 -0.021 65.96 - PbCl4-2 1.197e-19 9.883e-20 -18.922 -19.005 -0.083 101.39 +Pb 9.009e-07 + Pb(OH)2 5.423e-07 5.426e-07 -6.266 -6.266 0.000 (0) + PbOH+ 1.794e-07 1.710e-07 -6.746 -6.767 -0.021 (0) + PbCO3 1.209e-07 1.210e-07 -6.917 -6.917 0.000 (0) + Pb(OH)3- 5.330e-08 5.081e-08 -7.273 -7.294 -0.021 (0) + Pb(CO3)2-2 2.384e-09 1.968e-09 -8.623 -8.706 -0.083 (0) + Pb+2 1.302e-09 1.075e-09 -8.885 -8.969 -0.083 -15.50 + Pb(OH)4-2 1.150e-09 9.494e-10 -8.939 -9.023 -0.083 (0) + PbCl+ 4.775e-11 4.551e-11 -10.321 -10.342 -0.021 7.96 + PbHCO3+ 1.517e-11 1.446e-11 -10.819 -10.840 -0.021 (0) + Pb3(OH)4+2 8.782e-12 7.250e-12 -11.056 -11.140 -0.083 (0) + PbCl2 7.667e-14 7.671e-14 -13.115 -13.115 0.000 34.97 + Pb2OH+3 6.334e-15 4.115e-15 -14.198 -14.386 -0.187 (0) + PbCl3- 6.797e-17 6.479e-17 -16.168 -16.188 -0.021 65.96 + PbCl4-2 3.994e-20 3.298e-20 -19.399 -19.482 -0.083 101.39 ------------------------------Saturation indices------------------------------- @@ -4459,16 +4459,16 @@ Pb 5.438e-07 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - Cerussite -0.54 -13.67 -13.13 PbCO3 - CH4(g) -143.91 -146.71 -2.80 CH4 - CO2(g) -5.40 -6.87 -1.47 CO2 + Cerussite -1.03 -14.16 -13.13 PbCO3 + CH4(g) -145.37 -148.17 -2.80 CH4 + CO2(g) -6.86 -8.33 -1.47 CO2 H2(g) -41.11 -44.21 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Hydrocerussite 0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -2.75 9.88 12.64 PbO + Litharge -1.78 10.85 12.64 PbO O2(g) -1.07 -3.97 -2.89 O2 - Pb -35.31 11.86 47.17 Pb - Pb(OH)2 1.73 9.88 8.15 Pb(OH)2 + Pb -34.34 12.84 47.17 Pb + Pb(OH)2 2.70 10.85 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4488,39 +4488,39 @@ Mixture 8. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite -1.18 -9.66 -8.48 0.000e+00 0.000e+00 +Calcite -1.30 -9.78 -8.48 0.000e+00 0.000e+00 Cerussite -1.92 -15.05 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -0.00 -5.82 -5.82 6.470e-07 6.804e-07 3.342e-08 -Litharge -0.00 12.64 12.64 0.000e+00 3.422e-08 3.422e-08 -Pb -0.00 47.17 47.17 1.000e+01 1.000e+01 -2.019e-07 +Hydrocerussite 0.00 -5.82 -5.82 3.998e-07 4.102e-07 1.044e-08 +Litharge 0.00 12.64 12.64 1.519e-07 2.049e-07 5.302e-08 +Pb 0.00 47.17 47.17 1.000e+01 1.000e+01 -2.019e-07 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - 1.588e-13 Surface + diffuse layer charge, eq + 1.193e-17 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.822e-01 psi, V - 7.092e+00 -F*psi/RT - 1.202e+03 exp(-F*psi/RT) + -1.831e-01 psi, V + 7.127e+00 -F*psi/RT + 1.246e+03 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.490e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.724e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.535e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.772e+01 (= c_DL / c_free if z is +1). Element Moles - C 3.9053e-10 - Ca 5.0000e-04 - Cl 3.4232e-08 - H 4.3759e-07 - O 4.3872e-07 - Pb 2.3503e-07 + C 2.7976e-10 + Ca 4.9997e-04 + Cl 3.3768e-08 + H 4.9526e-07 + O 4.9608e-07 + Pb 2.9337e-07 Sura 1.000e-03 moles @@ -4533,98 +4533,98 @@ Sura Elements Molality Moles - C 1.025e-06 1.025e-10 - Ca 7.533e-04 7.532e-08 - Cl 1.036e-03 1.036e-07 - Pb 5.354e-05 5.353e-09 + C 8.082e-07 8.081e-11 + Ca 7.269e-04 7.268e-08 + Cl 1.040e-03 1.040e-07 + Pb 5.148e-05 5.148e-09 ----------------------------Description of solution---------------------------- - pH = 10.621 Charge balance - pe = -6.369 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 244 - Density (g/cm³) = 0.99713 + pH = 10.566 Charge balance + pe = -6.314 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 231 + Density (g/cm³) = 0.99712 Volume (L) = 0.00010 - Viscosity (mPa s) = 0.89078 + Viscosity (mPa s) = 0.89076 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.254e-03 + Ionic strength (mol/kgw) = 2.176e-03 Mass of water (kg) = 9.999e-05 - Total alkalinity (eq/kg) = 5.768e-04 - Total CO2 (mol/kg) = 1.025e-06 + Total alkalinity (eq/kg) = 5.151e-04 + Total CO2 (mol/kg) = 8.082e-07 Temperature (°C) = 25.00 - Electrical balance (eq) = 8.549e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.03 + Electrical balance (eq) = 1.641e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 Iterations = 1 (17 overall) - Total H = 1.110023e-02 - Total O = 5.550143e-03 + Total H = 1.110020e-02 + Total O = 5.550126e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 4.454e-04 4.225e-04 -3.351 -3.374 -0.023 -4.09 - H+ 2.516e-11 2.396e-11 -10.599 -10.621 -0.021 0.00 + OH- 3.921e-04 3.722e-04 -3.407 -3.429 -0.023 -4.09 + H+ 2.853e-11 2.719e-11 -10.545 -10.566 -0.021 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 2.387e-21 CH4 2.387e-21 2.389e-21 -20.622 -20.622 0.000 35.46 -C(4) 1.025e-06 - CO3-2 4.438e-07 3.613e-07 -6.353 -6.442 -0.089 -3.87 - CaCO3 3.695e-07 3.697e-07 -6.432 -6.432 0.000 -14.60 - HCO3- 1.943e-07 1.845e-07 -6.712 -6.734 -0.022 24.59 +C(4) 8.082e-07 + CO3-2 3.433e-07 2.804e-07 -6.464 -6.552 -0.088 -3.88 + CaCO3 2.779e-07 2.780e-07 -6.556 -6.556 0.000 -14.60 + HCO3- 1.710e-07 1.626e-07 -6.767 -6.789 -0.022 24.59 PbCO3 1.556e-08 1.557e-08 -7.808 -7.808 0.000 (0) - CaHCO3+ 1.509e-09 1.434e-09 -8.821 -8.843 -0.022 9.69 - Pb(CO3)2-2 1.743e-11 1.413e-11 -10.759 -10.850 -0.091 (0) + CaHCO3+ 3.892e-10 3.701e-10 -9.410 -9.432 -0.022 122.65 + Pb(CO3)2-2 1.348e-11 1.097e-11 -10.870 -10.960 -0.090 (0) CO2 9.937e-12 9.940e-12 -11.003 -11.003 0.000 34.43 - PbHCO3+ 3.830e-13 3.635e-13 -12.417 -12.440 -0.023 (0) + PbHCO3+ 4.344e-13 4.126e-13 -12.362 -12.384 -0.022 (0) (CO2)2 1.813e-24 1.814e-24 -23.742 -23.741 0.000 68.87 -Ca 7.533e-04 - Ca+2 7.485e-04 6.091e-04 -3.126 -3.215 -0.089 -18.09 - CaOH+ 4.447e-06 4.220e-06 -5.352 -5.375 -0.023 (0) - CaCO3 3.695e-07 3.697e-07 -6.432 -6.432 0.000 -14.60 - CaHCO3+ 1.509e-09 1.434e-09 -8.821 -8.843 -0.022 9.69 -Cl 1.036e-03 - Cl- 1.036e-03 9.829e-04 -2.985 -3.007 -0.023 18.09 - PbCl+ 1.022e-10 9.702e-11 -9.990 -10.013 -0.023 7.96 - PbCl2 1.511e-13 1.511e-13 -12.821 -12.821 0.000 34.97 - HCl 8.093e-15 8.111e-15 -14.092 -14.091 0.001 (0) - PbCl3- 1.244e-16 1.180e-16 -15.905 -15.928 -0.023 65.97 - PbCl4-2 6.847e-20 5.551e-20 -19.165 -19.256 -0.091 101.41 +Ca 7.269e-04 + Ca+2 7.228e-04 5.902e-04 -3.141 -3.229 -0.088 -18.09 + CaOH+ 3.793e-06 3.602e-06 -5.421 -5.443 -0.022 (0) + CaCO3 2.779e-07 2.780e-07 -6.556 -6.556 0.000 -14.60 + CaHCO3+ 3.892e-10 3.701e-10 -9.410 -9.432 -0.022 122.65 +Cl 1.040e-03 + Cl- 1.040e-03 9.875e-04 -2.983 -3.005 -0.023 18.09 + PbCl+ 1.322e-10 1.256e-10 -9.879 -9.901 -0.022 7.96 + PbCl2 1.965e-13 1.966e-13 -12.707 -12.707 0.000 34.97 + HCl 9.230e-15 9.250e-15 -14.035 -14.034 0.001 (0) + PbCl3- 1.623e-16 1.542e-16 -15.790 -15.812 -0.022 65.97 + PbCl4-2 8.956e-20 7.287e-20 -19.048 -19.137 -0.090 101.40 H(0) 4.451e-12 H2 2.225e-12 2.226e-12 -11.653 -11.652 0.000 28.61 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -69.075 -69.075 0.000 30.40 -Pb 5.354e-05 +Pb 5.148e-05 Pb(OH)2 3.276e-05 3.277e-05 -4.485 -4.484 0.000 (0) - Pb(OH)3- 1.655e-05 1.571e-05 -4.781 -4.804 -0.023 (0) - PbOH+ 2.127e-06 2.018e-06 -5.672 -5.695 -0.023 (0) - Pb(OH)4-2 1.853e-06 1.502e-06 -5.732 -5.823 -0.091 (0) - Pb3(OH)4+2 7.526e-08 6.102e-08 -7.123 -7.215 -0.091 (0) + Pb(OH)3- 1.457e-05 1.384e-05 -4.837 -4.859 -0.022 (0) + PbOH+ 2.412e-06 2.291e-06 -5.618 -5.640 -0.022 (0) + Pb(OH)4-2 1.433e-06 1.166e-06 -5.844 -5.933 -0.090 (0) + Pb3(OH)4+2 9.663e-08 7.862e-08 -7.015 -7.104 -0.090 (0) PbCO3 1.556e-08 1.557e-08 -7.808 -7.808 0.000 (0) - Pb+2 3.058e-09 2.480e-09 -8.515 -8.606 -0.091 -15.49 - PbCl+ 1.022e-10 9.702e-11 -9.990 -10.013 -0.023 7.96 - Pb(CO3)2-2 1.743e-11 1.413e-11 -10.759 -10.850 -0.091 (0) - PbHCO3+ 3.830e-13 3.635e-13 -12.417 -12.440 -0.023 (0) - Pb2OH+3 1.796e-13 1.120e-13 -12.746 -12.951 -0.205 (0) - PbCl2 1.511e-13 1.511e-13 -12.821 -12.821 0.000 34.97 - PbCl3- 1.244e-16 1.180e-16 -15.905 -15.928 -0.023 65.97 - PbCl4-2 6.847e-20 5.551e-20 -19.165 -19.256 -0.091 101.41 + Pb+2 3.927e-09 3.195e-09 -8.406 -8.496 -0.090 -15.49 + PbCl+ 1.322e-10 1.256e-10 -9.879 -9.901 -0.022 7.96 + Pb(CO3)2-2 1.348e-11 1.097e-11 -10.870 -10.960 -0.090 (0) + PbHCO3+ 4.344e-13 4.126e-13 -12.362 -12.384 -0.022 (0) + Pb2OH+3 2.606e-13 1.638e-13 -12.584 -12.786 -0.202 (0) + PbCl2 1.965e-13 1.966e-13 -12.707 -12.707 0.000 34.97 + PbCl3- 1.623e-16 1.542e-16 -15.790 -15.812 -0.022 65.97 + PbCl4-2 8.956e-20 7.287e-20 -19.048 -19.137 -0.090 101.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Aragonite -1.32 -9.66 -8.34 CaCO3 - Calcite -1.18 -9.66 -8.48 CaCO3 + Aragonite -1.45 -9.78 -8.34 CaCO3 + Calcite -1.30 -9.78 -8.48 CaCO3 Cerussite -1.92 -15.05 -13.13 PbCO3 CH4(g) -17.82 -20.62 -2.80 CH4 CO2(g) -9.53 -11.00 -1.47 CO2 H2(g) -8.55 -11.65 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite -0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -0.00 12.64 12.64 PbO + Hydrocerussite 0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge 0.00 12.64 12.64 PbO O2(g) -66.18 -69.08 -2.89 O2 - Pb -0.00 47.17 47.17 Pb + Pb 0.00 47.17 47.17 Pb Pb(OH)2 4.49 12.64 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -4644,92 +4644,92 @@ Mixture 9. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 6.551e-08 5.636e-08 -9.148e-09 -Cerussite -1.49 -14.62 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -0.00 -5.82 -5.82 5.309e-08 6.728e-08 1.419e-08 -Litharge -0.86 11.78 12.64 0.000e+00 0.000e+00 -Pb 0.00 47.17 47.17 1.000e+01 1.000e+01 3.375e-14 +Calcite 0.00 -8.48 -8.48 6.070e-08 4.798e-08 -1.272e-08 +Cerussite -1.44 -14.57 -13.13 0.000e+00 0.000e+00 +Hydrocerussite 0.00 -5.82 -5.82 6.028e-08 8.028e-08 2.000e-08 +Litharge -0.95 11.69 12.64 0.000e+00 0.000e+00 +Pb 0.00 47.17 47.17 1.000e+01 1.000e+01 1.002e-12 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.562e-05 1.562e-09 - Ca 7.574e-04 7.574e-08 - Cl 1.087e-03 1.087e-07 - Pb 7.178e-06 7.178e-10 + C 1.645e-05 1.645e-09 + Ca 7.300e-04 7.300e-08 + Cl 1.086e-03 1.086e-07 + Pb 5.576e-06 5.576e-10 ----------------------------Description of solution---------------------------- - pH = 10.567 Charge balance - pe = -6.744 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 238 - Density (g/cm³) = 0.99712 + pH = 10.504 Charge balance + pe = -6.728 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 225 + Density (g/cm³) = 0.99711 Volume (L) = 0.00010 - Viscosity (mPa s) = 0.89079 + Viscosity (mPa s) = 0.89077 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.255e-03 + Ionic strength (mol/kgw) = 2.174e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 4.422e-04 - Total CO2 (mol/kg) = 1.562e-05 + Total alkalinity (eq/kg) = 3.850e-04 + Total CO2 (mol/kg) = 1.645e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = -4.590e-16 + Electrical balance (eq) = -3.773e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 2 Total H = 1.110139e-02 - Total O = 5.550721e-03 + Total O = 5.550716e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 3.940e-04 3.737e-04 -3.405 -3.428 -0.023 -4.09 - H+ 2.844e-11 2.709e-11 -10.546 -10.567 -0.021 0.00 + OH- 3.404e-04 3.232e-04 -3.468 -3.491 -0.023 -4.09 + H+ 3.286e-11 3.132e-11 -10.483 -10.504 -0.021 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -C(-4) 1.224e-16 - CH4 1.224e-16 1.225e-16 -15.912 -15.912 0.000 35.46 -C(4) 1.562e-05 - CO3-2 6.684e-06 5.441e-06 -5.175 -5.264 -0.089 -3.87 +C(-4) 4.008e-16 + CH4 4.008e-16 4.010e-16 -15.397 -15.397 0.000 35.46 +C(4) 1.645e-05 + CO3-2 6.885e-06 5.624e-06 -5.162 -5.250 -0.088 -3.88 CaCO3 5.560e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - HCO3- 3.308e-06 3.143e-06 -5.480 -5.503 -0.022 24.59 - PbCO3 4.170e-08 4.173e-08 -7.380 -7.380 0.000 (0) - CaHCO3+ 2.568e-08 2.440e-08 -7.590 -7.613 -0.022 9.69 - Pb(CO3)2-2 7.034e-10 5.703e-10 -9.153 -9.244 -0.091 (0) - CO2 1.913e-10 1.914e-10 -9.718 -9.718 0.000 34.43 - PbHCO3+ 1.161e-12 1.102e-12 -11.935 -11.958 -0.023 (0) - (CO2)2 6.720e-22 6.723e-22 -21.173 -21.172 0.000 68.87 -Ca 7.574e-04 - Ca+2 7.479e-04 6.086e-04 -3.126 -3.216 -0.089 -18.09 + HCO3- 3.951e-06 3.756e-06 -5.403 -5.425 -0.022 24.59 + PbCO3 4.645e-08 4.648e-08 -7.333 -7.333 0.000 (0) + CaHCO3+ 8.970e-09 8.531e-09 -8.047 -8.069 -0.022 122.65 + Pb(CO3)2-2 8.069e-10 6.565e-10 -9.093 -9.183 -0.090 (0) + CO2 2.644e-10 2.645e-10 -9.578 -9.578 0.000 34.43 + PbHCO3+ 1.494e-12 1.419e-12 -11.826 -11.848 -0.022 (0) + (CO2)2 1.283e-21 1.284e-21 -20.892 -20.891 0.000 68.87 +Ca 7.300e-04 + Ca+2 7.211e-04 5.889e-04 -3.142 -3.230 -0.088 -18.09 CaCO3 5.560e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 3.930e-06 3.729e-06 -5.406 -5.428 -0.023 (0) - CaHCO3+ 2.568e-08 2.440e-08 -7.590 -7.613 -0.022 9.69 -Cl 1.087e-03 - Cl- 1.087e-03 1.031e-03 -2.964 -2.987 -0.023 18.09 - PbCl+ 1.909e-11 1.812e-11 -10.719 -10.742 -0.023 7.96 - PbCl2 2.959e-14 2.961e-14 -13.529 -13.529 0.000 34.97 - HCl 9.600e-15 9.622e-15 -14.018 -14.017 0.001 (0) - PbCl3- 2.556e-17 2.425e-17 -16.592 -16.615 -0.023 65.97 - PbCl4-2 1.476e-20 1.197e-20 -19.831 -19.922 -0.091 101.41 -H(0) 3.197e-11 - H2 1.599e-11 1.599e-11 -10.796 -10.796 0.000 28.61 + CaOH+ 3.285e-06 3.120e-06 -5.483 -5.506 -0.022 (0) + CaHCO3+ 8.970e-09 8.531e-09 -8.047 -8.069 -0.022 122.65 +Cl 1.086e-03 + Cl- 1.086e-03 1.031e-03 -2.964 -2.987 -0.022 18.09 + PbCl+ 2.056e-11 1.952e-11 -10.687 -10.709 -0.022 7.96 + PbCl2 3.190e-14 3.191e-14 -13.496 -13.496 0.000 34.97 + HCl 1.110e-14 1.113e-14 -13.955 -13.954 0.001 (0) + PbCl3- 2.752e-17 2.614e-17 -16.560 -16.583 -0.022 65.97 + PbCl4-2 1.586e-20 1.290e-20 -19.800 -19.889 -0.090 101.40 +H(0) 3.967e-11 + H2 1.983e-11 1.984e-11 -10.703 -10.702 0.000 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -70.788 -70.788 0.000 30.40 -Pb 7.178e-06 - Pb(OH)2 4.560e-06 4.562e-06 -5.341 -5.341 0.000 (0) - Pb(OH)3- 2.038e-06 1.934e-06 -5.691 -5.714 -0.023 (0) - PbOH+ 3.348e-07 3.177e-07 -6.475 -6.498 -0.023 (0) - Pb(OH)4-2 2.017e-07 1.636e-07 -6.695 -6.786 -0.091 (0) - PbCO3 4.170e-08 4.173e-08 -7.380 -7.380 0.000 (0) - Pb(CO3)2-2 7.034e-10 5.703e-10 -9.153 -9.244 -0.091 (0) - Pb+2 5.443e-10 4.413e-10 -9.264 -9.355 -0.091 -15.49 - Pb3(OH)4+2 2.595e-10 2.104e-10 -9.586 -9.677 -0.091 (0) - PbCl+ 1.909e-11 1.812e-11 -10.719 -10.742 -0.023 7.96 - PbHCO3+ 1.161e-12 1.102e-12 -11.935 -11.958 -0.023 (0) - PbCl2 2.959e-14 2.961e-14 -13.529 -13.529 0.000 34.97 - Pb2OH+3 5.031e-15 3.138e-15 -14.298 -14.503 -0.205 (0) - PbCl3- 2.556e-17 2.425e-17 -16.592 -16.615 -0.023 65.97 - PbCl4-2 1.476e-20 1.197e-20 -19.831 -19.922 -0.091 101.41 + O2 0.000e+00 0.000e+00 -70.975 -70.975 0.000 30.40 +Pb 5.576e-06 + Pb(OH)2 3.676e-06 3.677e-06 -5.435 -5.434 0.000 (0) + Pb(OH)3- 1.419e-06 1.348e-06 -5.848 -5.870 -0.022 (0) + PbOH+ 3.117e-07 2.961e-07 -6.506 -6.529 -0.022 (0) + Pb(OH)4-2 1.212e-07 9.860e-08 -6.917 -7.006 -0.090 (0) + PbCO3 4.645e-08 4.648e-08 -7.333 -7.333 0.000 (0) + Pb(CO3)2-2 8.069e-10 6.565e-10 -9.093 -9.183 -0.090 (0) + Pb+2 5.845e-10 4.756e-10 -9.233 -9.323 -0.090 -15.49 + Pb3(OH)4+2 1.811e-10 1.473e-10 -9.742 -9.832 -0.090 (0) + PbCl+ 2.056e-11 1.952e-11 -10.687 -10.709 -0.022 7.96 + PbHCO3+ 1.494e-12 1.419e-12 -11.826 -11.848 -0.022 (0) + PbCl2 3.190e-14 3.191e-14 -13.496 -13.496 0.000 34.97 + Pb2OH+3 5.013e-15 3.152e-15 -14.300 -14.501 -0.201 (0) + PbCl3- 2.752e-17 2.614e-17 -16.560 -16.583 -0.022 65.97 + PbCl4-2 1.586e-20 1.290e-20 -19.800 -19.889 -0.090 101.40 ------------------------------Saturation indices------------------------------- @@ -4737,16 +4737,16 @@ Pb 7.178e-06 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - Cerussite -1.49 -14.62 -13.13 PbCO3 - CH4(g) -13.11 -15.91 -2.80 CH4 - CO2(g) -8.25 -9.72 -1.47 CO2 - H2(g) -7.69 -10.80 -3.10 H2 + Cerussite -1.44 -14.57 -13.13 PbCO3 + CH4(g) -12.59 -15.40 -2.80 CH4 + CO2(g) -8.11 -9.58 -1.47 CO2 + H2(g) -7.60 -10.70 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite -0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -0.86 11.78 12.64 PbO - O2(g) -67.90 -70.79 -2.89 O2 + Hydrocerussite 0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -0.95 11.69 12.64 PbO + O2(g) -68.08 -70.98 -2.89 O2 Pb 0.00 47.17 47.17 Pb - Pb(OH)2 3.63 11.78 8.15 Pb(OH)2 + Pb(OH)2 3.54 11.69 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4765,92 +4765,92 @@ Mixture 10. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 5.400e-08 5.706e-08 3.061e-09 -Cerussite -1.35 -14.48 -13.13 0.000e+00 0.000e+00 -Hydrocerussite 0.00 -5.82 -5.82 5.413e-08 5.391e-08 -2.248e-10 -Litharge -1.13 11.50 12.64 0.000e+00 0.000e+00 -Pb 0.00 47.17 47.17 1.000e+01 1.000e+01 1.283e-12 +Calcite 0.00 -8.48 -8.48 5.143e-08 5.633e-08 4.902e-09 +Cerussite -1.29 -14.42 -13.13 0.000e+00 0.000e+00 +Hydrocerussite -0.00 -5.82 -5.82 5.443e-08 5.424e-08 -1.911e-10 +Litharge -1.26 11.38 12.64 0.000e+00 0.000e+00 +Pb 0.00 47.17 47.17 1.000e+01 1.000e+01 3.726e-11 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.949e-05 1.949e-09 - Ca 6.118e-04 6.118e-08 - Cl 9.208e-04 9.208e-08 - Pb 3.497e-06 3.497e-10 + C 2.121e-05 2.121e-09 + Ca 5.919e-04 5.919e-08 + Cl 9.285e-04 9.285e-08 + Pb 2.576e-06 2.576e-10 ----------------------------Description of solution---------------------------- - pH = 10.401 Charge balance - pe = -6.717 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 187 + pH = 10.313 Charge balance + pe = -6.692 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 176 Density (g/cm³) = 0.99710 Volume (L) = 0.00010 - Viscosity (mPa s) = 0.89069 + Viscosity (mPa s) = 0.89068 Activity of water = 1.000 - Ionic strength (mol/kgw) = 1.823e-03 + Ionic strength (mol/kgw) = 1.764e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 3.098e-04 - Total CO2 (mol/kg) = 1.949e-05 + Total alkalinity (eq/kg) = 2.604e-04 + Total CO2 (mol/kg) = 2.121e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = -9.241e-16 + Electrical balance (eq) = -8.282e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 2 - Total H = 1.110135e-02 - Total O = 5.550693e-03 + Total H = 1.110134e-02 + Total O = 5.550688e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.671e-04 2.547e-04 -3.573 -3.594 -0.021 -4.10 - H+ 4.155e-11 3.974e-11 -10.381 -10.401 -0.019 0.00 + OH- 2.183e-04 2.083e-04 -3.661 -3.681 -0.020 -4.10 + H+ 5.077e-11 4.859e-11 -10.294 -10.313 -0.019 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -C(-4) 4.153e-15 - CH4 4.153e-15 4.154e-15 -14.382 -14.381 0.000 35.46 -C(4) 1.949e-05 - CO3-2 7.962e-06 6.608e-06 -5.099 -5.180 -0.081 -3.89 - HCO3- 5.867e-06 5.600e-06 -5.232 -5.252 -0.020 24.59 +C(-4) 2.025e-14 + CH4 2.025e-14 2.026e-14 -13.694 -13.693 0.000 35.46 +C(4) 2.121e-05 + CO3-2 8.181e-06 6.809e-06 -5.087 -5.167 -0.080 -3.89 + HCO3- 7.387e-06 7.055e-06 -5.132 -5.151 -0.020 24.59 CaCO3 5.561e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - PbCO3 5.746e-08 5.748e-08 -7.241 -7.240 0.000 (0) - CaHCO3+ 3.750e-08 3.580e-08 -7.426 -7.446 -0.020 9.68 - Pb(CO3)2-2 1.154e-09 9.541e-10 -8.938 -9.020 -0.082 (0) - CO2 5.002e-10 5.004e-10 -9.301 -9.301 0.000 34.43 - PbHCO3+ 2.335e-12 2.227e-12 -11.632 -11.652 -0.021 (0) - (CO2)2 4.594e-21 4.596e-21 -20.338 -20.338 0.000 68.87 -Ca 6.118e-04 - Ca+2 6.040e-04 5.011e-04 -3.219 -3.300 -0.081 -18.10 + PbCO3 6.636e-08 6.639e-08 -7.178 -7.178 0.000 (0) + CaHCO3+ 1.385e-08 1.324e-08 -7.858 -7.878 -0.020 122.65 + Pb(CO3)2-2 1.369e-09 1.135e-09 -8.864 -8.945 -0.081 (0) + CO2 7.707e-10 7.709e-10 -9.113 -9.113 0.000 34.43 + PbHCO3+ 3.295e-12 3.144e-12 -11.482 -11.502 -0.020 (0) + (CO2)2 1.090e-20 1.091e-20 -19.962 -19.962 0.000 68.87 +Ca 5.919e-04 + Ca+2 5.845e-04 4.864e-04 -3.233 -3.313 -0.080 -18.11 CaCO3 5.561e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 2.194e-06 2.093e-06 -5.659 -5.679 -0.021 (0) - CaHCO3+ 3.750e-08 3.580e-08 -7.426 -7.446 -0.020 9.68 -Cl 9.208e-04 - Cl- 9.208e-04 8.779e-04 -3.036 -3.057 -0.021 18.08 - PbCl+ 1.835e-11 1.750e-11 -10.736 -10.757 -0.021 7.96 - PbCl2 2.433e-14 2.434e-14 -13.614 -13.614 0.000 34.97 - HCl 1.200e-14 1.202e-14 -13.921 -13.920 0.001 (0) - PbCl3- 1.780e-17 1.698e-17 -16.750 -16.770 -0.021 65.96 - PbCl4-2 8.625e-21 7.134e-21 -20.064 -20.147 -0.082 101.39 -H(0) 6.068e-11 - H2 3.034e-11 3.035e-11 -10.518 -10.518 0.000 28.61 + CaOH+ 1.740e-06 1.661e-06 -5.759 -5.780 -0.020 (0) + CaHCO3+ 1.385e-08 1.324e-08 -7.858 -7.878 -0.020 122.65 +Cl 9.285e-04 + Cl- 9.285e-04 8.860e-04 -3.032 -3.053 -0.020 18.08 + PbCl+ 2.074e-11 1.979e-11 -10.683 -10.704 -0.020 7.96 + PbCl2 2.778e-14 2.779e-14 -13.556 -13.556 0.000 34.97 + HCl 1.481e-14 1.483e-14 -13.830 -13.829 0.001 (0) + PbCl3- 2.049e-17 1.955e-17 -16.688 -16.709 -0.020 65.96 + PbCl4-2 9.996e-21 8.292e-21 -20.000 -20.081 -0.081 101.39 +H(0) 8.095e-11 + H2 4.047e-11 4.049e-11 -10.393 -10.393 0.000 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -71.345 -71.344 0.000 30.40 -Pb 3.497e-06 - Pb(OH)2 2.403e-06 2.404e-06 -5.619 -5.619 0.000 (0) - Pb(OH)3- 7.282e-07 6.945e-07 -6.138 -6.158 -0.021 (0) - PbOH+ 2.575e-07 2.456e-07 -6.589 -6.610 -0.021 (0) - PbCO3 5.746e-08 5.748e-08 -7.241 -7.240 0.000 (0) - Pb(OH)4-2 4.840e-08 4.003e-08 -7.315 -7.398 -0.082 (0) - Pb(CO3)2-2 1.154e-09 9.541e-10 -8.938 -9.020 -0.082 (0) - Pb+2 6.052e-10 5.006e-10 -9.218 -9.301 -0.082 -15.51 - Pb3(OH)4+2 8.012e-11 6.627e-11 -10.096 -10.179 -0.082 (0) - PbCl+ 1.835e-11 1.750e-11 -10.736 -10.757 -0.021 7.96 - PbHCO3+ 2.335e-12 2.227e-12 -11.632 -11.652 -0.021 (0) - PbCl2 2.433e-14 2.434e-14 -13.614 -13.614 0.000 34.97 - Pb2OH+3 4.218e-15 2.752e-15 -14.375 -14.560 -0.185 (0) - PbCl3- 1.780e-17 1.698e-17 -16.750 -16.770 -0.021 65.96 - PbCl4-2 8.625e-21 7.134e-21 -20.064 -20.147 -0.082 101.39 + O2 0.000e+00 0.000e+00 -71.595 -71.595 0.000 30.40 +Pb 2.576e-06 + Pb(OH)2 1.802e-06 1.802e-06 -5.744 -5.744 0.000 (0) + Pb(OH)3- 4.462e-07 4.258e-07 -6.350 -6.371 -0.020 (0) + PbOH+ 2.359e-07 2.251e-07 -6.627 -6.648 -0.020 (0) + PbCO3 6.636e-08 6.639e-08 -7.178 -7.178 0.000 (0) + Pb(OH)4-2 2.420e-08 2.007e-08 -7.616 -7.697 -0.081 (0) + Pb(CO3)2-2 1.369e-09 1.135e-09 -8.864 -8.945 -0.081 (0) + Pb+2 6.763e-10 5.611e-10 -9.170 -9.251 -0.081 -15.51 + Pb3(OH)4+2 5.032e-11 4.175e-11 -10.298 -10.379 -0.081 (0) + PbCl+ 2.074e-11 1.979e-11 -10.683 -10.704 -0.020 7.96 + PbHCO3+ 3.295e-12 3.144e-12 -11.482 -11.502 -0.020 (0) + PbCl2 2.778e-14 2.779e-14 -13.556 -13.556 0.000 34.97 + Pb2OH+3 4.305e-15 2.828e-15 -14.366 -14.549 -0.183 (0) + PbCl3- 2.049e-17 1.955e-17 -16.688 -16.709 -0.020 65.96 + PbCl4-2 9.996e-21 8.292e-21 -20.000 -20.081 -0.081 101.39 ------------------------------Saturation indices------------------------------- @@ -4858,16 +4858,16 @@ Pb 3.497e-06 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - Cerussite -1.35 -14.48 -13.13 PbCO3 - CH4(g) -11.58 -14.38 -2.80 CH4 - CO2(g) -7.83 -9.30 -1.47 CO2 - H2(g) -7.42 -10.52 -3.10 H2 + Cerussite -1.29 -14.42 -13.13 PbCO3 + CH4(g) -10.89 -13.69 -2.80 CH4 + CO2(g) -7.64 -9.11 -1.47 CO2 + H2(g) -7.29 -10.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite 0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -1.13 11.50 12.64 PbO - O2(g) -68.45 -71.34 -2.89 O2 + Hydrocerussite -0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -1.26 11.38 12.64 PbO + O2(g) -68.70 -71.59 -2.89 O2 Pb 0.00 47.17 47.17 Pb - Pb(OH)2 3.35 11.50 8.15 Pb(OH)2 + Pb(OH)2 3.23 11.38 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4905,24 +4905,24 @@ Using solution 0. Solution after simulation 3. Elements Molality Moles C 1.000e-03 1.000e-07 - Ca 9.959e-04 9.959e-08 + Ca 9.957e-04 9.957e-08 Cl 1.000e-03 1.000e-07 ----------------------------Description of solution---------------------------- - pH = 8.002 Charge balance - pe = 12.620 Adjusted to redox equilibrium + pH = 7.997 Charge balance + pe = 12.625 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 222 Density (g/cm³) = 0.99715 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89160 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.957e-03 + Ionic strength (mol/kgw) = 2.970e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 9.918e-04 + Total alkalinity (eq/kg) = 9.914e-04 Total CO2 (mol/kg) = 1.000e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = -2.198e-20 + Electrical balance (eq) = -2.241e-20 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 0 Total H = 1.110134e-02 @@ -4933,29 +4933,29 @@ Using solution 0. Solution after simulation 3. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.080e-06 1.017e-06 -5.967 -5.993 -0.026 -4.08 - H+ 1.052e-08 9.954e-09 -7.978 -8.002 -0.024 0.00 + OH- 1.067e-06 1.004e-06 -5.972 -5.998 -0.026 -4.08 + H+ 1.065e-08 1.008e-08 -7.973 -7.997 -0.024 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.279 -145.278 0.000 35.46 + CH4 0.000e+00 0.000e+00 -145.270 -145.270 0.000 35.46 C(4) 1.000e-03 - HCO3- 9.593e-04 9.050e-04 -3.018 -3.043 -0.025 24.60 - CO2 2.025e-05 2.026e-05 -4.694 -4.693 0.000 34.43 - CaHCO3+ 9.500e-06 8.968e-06 -5.022 -5.047 -0.025 9.69 + HCO3- 9.655e-04 9.108e-04 -3.015 -3.041 -0.025 24.60 + CO2 2.063e-05 2.064e-05 -4.685 -4.685 0.000 34.43 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CO3-2 5.383e-06 4.264e-06 -5.269 -5.370 -0.101 -3.85 - (CO2)2 7.526e-12 7.531e-12 -11.123 -11.123 0.000 68.87 -Ca 9.959e-04 - Ca+2 9.808e-04 7.767e-04 -3.008 -3.110 -0.101 -18.07 - CaHCO3+ 9.500e-06 8.968e-06 -5.022 -5.047 -0.025 9.69 + CO3-2 5.353e-06 4.238e-06 -5.271 -5.373 -0.101 -3.85 + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + (CO2)2 7.814e-12 7.819e-12 -11.107 -11.107 0.000 68.87 +Ca 9.957e-04 + Ca+2 9.872e-04 7.814e-04 -3.006 -3.107 -0.102 -18.07 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.374e-08 1.295e-08 -7.862 -7.888 -0.026 (0) + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + CaOH+ 1.366e-08 1.287e-08 -7.865 -7.891 -0.026 (0) Cl 1.000e-03 - Cl- 1.000e-03 9.419e-04 -3.000 -3.026 -0.026 18.10 - HCl 3.220e-12 3.230e-12 -11.492 -11.491 0.001 (0) + Cl- 1.000e-03 9.418e-04 -3.000 -3.026 -0.026 18.10 + HCl 3.260e-12 3.270e-12 -11.487 -11.485 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 -O(0) 5.109e-04 +O(0) 5.108e-04 O2 2.554e-04 2.556e-04 -3.593 -3.592 0.000 30.40 ------------------------------Saturation indices------------------------------- @@ -4964,8 +4964,8 @@ O(0) 5.109e-04 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -142.48 -145.28 -2.80 CH4 - CO2(g) -3.23 -4.69 -1.47 CO2 + CH4(g) -142.47 -145.27 -2.80 CH4 + CO2(g) -3.22 -4.69 -1.47 CO2 H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O O2(g) -0.70 -3.59 -2.89 O2 @@ -4982,38 +4982,38 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 3. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 4.471e-12 4.507e-12 3.509e-14 -Cerussite -5.52 -18.65 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -5.70 -11.52 -5.82 0.000e+00 0.000e+00 -Litharge -9.91 2.73 12.64 0.000e+00 0.000e+00 +Calcite 0.00 -8.48 -8.48 6.971e-13 6.965e-13 -5.270e-16 +Cerussite -5.06 -18.19 -13.13 0.000e+00 0.000e+00 +Hydrocerussite -5.25 -11.07 -5.82 0.000e+00 0.000e+00 +Litharge -9.46 3.18 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - 1.693e-12 Surface + diffuse layer charge, eq + -3.415e-16 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.752e-01 psi, V - 6.821e+00 -F*psi/RT - 9.167e+02 exp(-F*psi/RT) + -1.751e-01 psi, V + 6.817e+00 -F*psi/RT + 9.132e+02 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.142e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.379e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.135e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.372e+01 (= c_DL / c_free if z is +1). Element Moles - C 2.6300e-07 - Ca 5.0014e-04 - Cl 3.7819e-08 - H 2.4032e-07 - O 1.2307e-06 - Pb 4.0786e-14 + C 1.2230e-07 + Ca 5.0007e-04 + Cl 3.7933e-08 + H 9.9281e-08 + O 8.0826e-07 + Pb 1.1766e-13 Sura 1.000e-03 moles @@ -5026,28 +5026,28 @@ Sura Elements Molality Moles - C 9.998e-04 9.998e-08 - Ca 9.965e-04 9.965e-08 - Cl 9.997e-04 9.997e-08 - Pb 4.171e-12 4.171e-16 + C 1.000e-03 1.000e-07 + Ca 9.956e-04 9.956e-08 + Cl 9.999e-04 9.999e-08 + Pb 1.204e-11 1.204e-15 ----------------------------Description of solution---------------------------- - pH = 8.002 Charge balance - pe = 12.620 Adjusted to redox equilibrium + pH = 7.997 Charge balance + pe = 12.625 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 222 Density (g/cm³) = 0.99715 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89160 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.958e-03 + Ionic strength (mol/kgw) = 2.970e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 9.915e-04 - Total CO2 (mol/kg) = 9.998e-04 + Total alkalinity (eq/kg) = 9.913e-04 + Total CO2 (mol/kg) = 1.000e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.640e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.04 - Iterations = 1 (13 overall) + Electrical balance (eq) = 9.207e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 1 (14 overall) Total H = 1.110134e-02 Total O = 5.550971e-03 @@ -5056,52 +5056,52 @@ Sura Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.079e-06 1.016e-06 -5.967 -5.993 -0.026 -4.08 - H+ 1.052e-08 9.957e-09 -7.978 -8.002 -0.024 0.00 + OH- 1.067e-06 1.004e-06 -5.972 -5.998 -0.026 -4.08 + H+ 1.065e-08 1.008e-08 -7.973 -7.997 -0.024 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.278 -145.278 0.000 35.46 -C(4) 9.998e-04 - HCO3- 9.591e-04 9.048e-04 -3.018 -3.043 -0.025 24.60 - CO2 2.025e-05 2.026e-05 -4.694 -4.693 0.000 34.43 - CaHCO3+ 9.503e-06 8.970e-06 -5.022 -5.047 -0.025 9.69 + CH4 0.000e+00 0.000e+00 -145.270 -145.270 0.000 35.46 +C(4) 1.000e-03 + HCO3- 9.655e-04 9.108e-04 -3.015 -3.041 -0.025 24.60 + CO2 2.063e-05 2.064e-05 -4.686 -4.685 0.000 34.43 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CO3-2 5.380e-06 4.262e-06 -5.269 -5.370 -0.101 -3.85 - (CO2)2 7.527e-12 7.532e-12 -11.123 -11.123 0.000 68.87 - PbCO3 3.896e-12 3.899e-12 -11.409 -11.409 0.000 (0) - Pb(CO3)2-2 5.296e-14 4.173e-14 -13.276 -13.380 -0.103 (0) - PbHCO3+ 4.016e-14 3.783e-14 -13.396 -13.422 -0.026 (0) -Ca 9.965e-04 - Ca+2 9.814e-04 7.771e-04 -3.008 -3.110 -0.101 -18.07 - CaHCO3+ 9.503e-06 8.970e-06 -5.022 -5.047 -0.025 9.69 + CO3-2 5.353e-06 4.239e-06 -5.271 -5.373 -0.101 -3.85 + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + PbCO3 1.124e-11 1.125e-11 -10.949 -10.949 0.000 (0) + (CO2)2 7.812e-12 7.817e-12 -11.107 -11.107 0.000 68.87 + Pb(CO3)2-2 1.520e-13 1.198e-13 -12.818 -12.922 -0.104 (0) + PbHCO3+ 1.173e-13 1.105e-13 -12.931 -12.957 -0.026 (0) +Ca 9.956e-04 + Ca+2 9.871e-04 7.813e-04 -3.006 -3.107 -0.102 -18.07 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.375e-08 1.295e-08 -7.862 -7.888 -0.026 (0) -Cl 9.997e-04 - Cl- 9.997e-04 9.416e-04 -3.000 -3.026 -0.026 18.10 - HCl 3.220e-12 3.230e-12 -11.492 -11.491 0.001 (0) - PbCl+ 2.094e-15 1.973e-15 -14.679 -14.705 -0.026 7.97 - PbCl2 2.943e-18 2.945e-18 -17.531 -17.531 0.000 34.97 - PbCl3- 2.338e-21 2.203e-21 -20.631 -20.657 -0.026 65.97 - PbCl4-2 1.260e-24 9.928e-25 -23.900 -24.003 -0.103 101.43 + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + CaOH+ 1.366e-08 1.287e-08 -7.865 -7.891 -0.026 (0) +Cl 9.999e-04 + Cl- 9.999e-04 9.417e-04 -3.000 -3.026 -0.026 18.10 + HCl 3.260e-12 3.269e-12 -11.487 -11.486 0.001 (0) + PbCl+ 6.077e-15 5.725e-15 -14.216 -14.242 -0.026 7.97 + PbCl2 8.539e-18 8.545e-18 -17.069 -17.068 0.000 34.97 + PbCl3- 6.784e-21 6.392e-21 -20.168 -20.194 -0.026 65.97 + PbCl4-2 3.657e-24 2.881e-24 -23.437 -23.540 -0.104 101.43 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 O(0) 5.107e-04 O2 2.553e-04 2.555e-04 -3.593 -3.593 0.000 30.40 -Pb 4.171e-12 - PbCO3 3.896e-12 3.899e-12 -11.409 -11.409 0.000 (0) - PbOH+ 1.094e-13 1.031e-13 -12.961 -12.987 -0.026 (0) - Pb+2 6.680e-14 5.264e-14 -13.175 -13.279 -0.103 -15.47 - Pb(CO3)2-2 5.296e-14 4.173e-14 -13.276 -13.380 -0.103 (0) - PbHCO3+ 4.016e-14 3.783e-14 -13.396 -13.422 -0.026 (0) - Pb(OH)2 4.025e-15 4.027e-15 -14.395 -14.395 0.000 (0) - PbCl+ 2.094e-15 1.973e-15 -14.679 -14.705 -0.026 7.97 - Pb(OH)3- 4.929e-18 4.644e-18 -17.307 -17.333 -0.026 (0) - PbCl2 2.943e-18 2.945e-18 -17.531 -17.531 0.000 34.97 - PbCl3- 2.338e-21 2.203e-21 -20.631 -20.657 -0.026 65.97 - Pb(OH)4-2 1.356e-21 1.068e-21 -20.868 -20.971 -0.103 (0) - PbCl4-2 1.260e-24 9.928e-25 -23.900 -24.003 -0.103 101.43 - Pb2OH+3 2.076e-25 1.215e-25 -24.683 -24.915 -0.233 (0) - Pb3(OH)4+2 2.482e-32 1.956e-32 -31.605 -31.709 -0.103 (0) +Pb 1.204e-11 + PbCO3 1.124e-11 1.125e-11 -10.949 -10.949 0.000 (0) + PbOH+ 3.136e-13 2.955e-13 -12.504 -12.529 -0.026 (0) + Pb+2 1.939e-13 1.527e-13 -12.712 -12.816 -0.104 -15.47 + Pb(CO3)2-2 1.520e-13 1.198e-13 -12.818 -12.922 -0.104 (0) + PbHCO3+ 1.173e-13 1.105e-13 -12.931 -12.957 -0.026 (0) + Pb(OH)2 1.140e-14 1.141e-14 -13.943 -13.943 0.000 (0) + PbCl+ 6.077e-15 5.725e-15 -14.216 -14.242 -0.026 7.97 + Pb(OH)3- 1.379e-17 1.300e-17 -16.860 -16.886 -0.026 (0) + PbCl2 8.539e-18 8.545e-18 -17.069 -17.068 0.000 34.97 + PbCl3- 6.784e-21 6.392e-21 -20.168 -20.194 -0.026 65.97 + Pb(OH)4-2 3.750e-21 2.954e-21 -20.426 -20.530 -0.104 (0) + PbCl4-2 3.657e-24 2.881e-24 -23.437 -23.540 -0.104 101.43 + Pb2OH+3 1.728e-24 1.010e-24 -23.762 -23.996 -0.233 (0) + Pb3(OH)4+2 5.778e-31 4.552e-31 -30.238 -30.342 -0.104 (0) ------------------------------Saturation indices------------------------------- @@ -5109,16 +5109,16 @@ Pb 4.171e-12 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - Cerussite -5.52 -18.65 -13.13 PbCO3 - CH4(g) -142.48 -145.28 -2.80 CH4 - CO2(g) -3.23 -4.69 -1.47 CO2 + Cerussite -5.06 -18.19 -13.13 PbCO3 + CH4(g) -142.47 -145.27 -2.80 CH4 + CO2(g) -3.22 -4.69 -1.47 CO2 H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite -5.70 -11.52 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -9.91 2.73 12.64 PbO + Hydrocerussite -5.25 -11.07 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -9.46 3.18 12.64 PbO O2(g) -0.70 -3.59 -2.89 O2 - Pb -42.65 4.52 47.17 Pb - Pb(OH)2 -5.42 2.73 8.15 Pb(OH)2 + Pb -42.20 4.97 47.17 Pb + Pb(OH)2 -4.97 3.18 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5132,38 +5132,38 @@ Using pure phase assemblage 2. Pure-phase assemblage after simulation 3. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 5.091e-12 5.091e-12 4.915e-16 -Cerussite -4.36 -17.49 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -4.55 -10.37 -5.82 0.000e+00 0.000e+00 -Litharge -8.75 3.88 12.64 0.000e+00 0.000e+00 +Calcite 0.00 -8.48 -8.48 7.069e-12 7.068e-12 -1.015e-15 +Cerussite -3.96 -17.09 -13.13 0.000e+00 0.000e+00 +Hydrocerussite -4.15 -9.97 -5.82 0.000e+00 0.000e+00 +Litharge -8.36 4.28 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - 9.303e-15 Surface + diffuse layer charge, eq + 8.925e-16 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.752e-01 psi, V - 6.821e+00 -F*psi/RT - 9.171e+02 exp(-F*psi/RT) + -1.751e-01 psi, V + 6.817e+00 -F*psi/RT + 9.135e+02 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.143e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.380e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.136e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.373e+01 (= c_DL / c_free if z is +1). Element Moles - C 2.6296e-07 - Ca 5.0014e-04 - Cl 3.7801e-08 - H 2.4029e-07 - O 1.2298e-06 - Pb 5.8771e-13 + C 1.2224e-07 + Ca 5.0007e-04 + Cl 3.7905e-08 + H 9.9237e-08 + O 8.0728e-07 + Pb 1.4784e-12 Sura 1.000e-03 moles @@ -5176,28 +5176,28 @@ Sura Elements Molality Moles - C 9.999e-04 9.999e-08 - Ca 9.959e-04 9.959e-08 - Cl 9.996e-04 9.996e-08 - Pb 6.011e-11 6.011e-15 + C 9.997e-04 9.997e-08 + Ca 9.952e-04 9.952e-08 + Cl 9.994e-04 9.994e-08 + Pb 1.512e-10 1.512e-14 ----------------------------Description of solution---------------------------- - pH = 8.002 Charge balance - pe = 12.620 Adjusted to redox equilibrium + pH = 7.997 Charge balance + pe = 12.625 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 222 Density (g/cm³) = 0.99715 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89160 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.957e-03 + Ionic strength (mol/kgw) = 2.968e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 9.917e-04 - Total CO2 (mol/kg) = 9.999e-04 + Total alkalinity (eq/kg) = 9.911e-04 + Total CO2 (mol/kg) = 9.997e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.411e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.01 - Iterations = 1 (28 overall) + Electrical balance (eq) = 6.340e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 1 (29 overall) Total H = 1.110134e-02 Total O = 5.550971e-03 @@ -5206,52 +5206,52 @@ Sura Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.080e-06 1.017e-06 -5.967 -5.993 -0.026 -4.08 - H+ 1.052e-08 9.953e-09 -7.978 -8.002 -0.024 0.00 + OH- 1.067e-06 1.005e-06 -5.972 -5.998 -0.026 -4.08 + H+ 1.064e-08 1.007e-08 -7.973 -7.997 -0.024 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.277 -145.277 0.000 35.46 -C(4) 9.999e-04 - HCO3- 9.592e-04 9.049e-04 -3.018 -3.043 -0.025 24.60 - CO2 2.024e-05 2.025e-05 -4.694 -4.694 0.000 34.43 - CaHCO3+ 9.499e-06 8.967e-06 -5.022 -5.047 -0.025 9.69 + CH4 0.000e+00 0.000e+00 -145.269 -145.269 0.000 35.46 +C(4) 9.997e-04 + HCO3- 9.653e-04 9.105e-04 -3.015 -3.041 -0.025 24.60 + CO2 2.061e-05 2.062e-05 -4.686 -4.686 0.000 34.43 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CO3-2 5.383e-06 4.264e-06 -5.269 -5.370 -0.101 -3.85 - PbCO3 5.614e-11 5.618e-11 -10.251 -10.250 0.000 (0) - (CO2)2 7.522e-12 7.527e-12 -11.124 -11.123 0.000 68.87 - Pb(CO3)2-2 7.634e-13 6.017e-13 -12.117 -12.221 -0.103 (0) - PbHCO3+ 5.784e-13 5.450e-13 -12.238 -12.264 -0.026 (0) -Ca 9.959e-04 - Ca+2 9.808e-04 7.767e-04 -3.008 -3.110 -0.101 -18.07 - CaHCO3+ 9.499e-06 8.967e-06 -5.022 -5.047 -0.025 9.69 + CO3-2 5.355e-06 4.240e-06 -5.271 -5.373 -0.101 -3.85 + CaHCO3+ 2.906e-06 2.743e-06 -5.537 -5.562 -0.025 122.66 + PbCO3 1.412e-10 1.413e-10 -9.850 -9.850 0.000 (0) + (CO2)2 7.798e-12 7.804e-12 -11.108 -11.108 0.000 68.87 + Pb(CO3)2-2 1.911e-12 1.505e-12 -11.719 -11.822 -0.104 (0) + PbHCO3+ 1.473e-12 1.387e-12 -11.832 -11.858 -0.026 (0) +Ca 9.952e-04 + Ca+2 9.867e-04 7.810e-04 -3.006 -3.107 -0.102 -18.07 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.374e-08 1.295e-08 -7.862 -7.888 -0.026 (0) -Cl 9.996e-04 - Cl- 9.996e-04 9.415e-04 -3.000 -3.026 -0.026 18.10 - HCl 3.219e-12 3.228e-12 -11.492 -11.491 0.001 (0) - PbCl+ 3.016e-14 2.842e-14 -13.521 -13.546 -0.026 7.97 - PbCl2 4.237e-17 4.240e-17 -16.373 -16.373 0.000 34.97 - PbCl3- 3.365e-20 3.171e-20 -19.473 -19.499 -0.026 65.97 - PbCl4-2 1.813e-23 1.429e-23 -22.742 -22.845 -0.103 101.43 + CaHCO3+ 2.906e-06 2.743e-06 -5.537 -5.562 -0.025 122.66 + CaOH+ 1.366e-08 1.287e-08 -7.865 -7.890 -0.026 (0) +Cl 9.994e-04 + Cl- 9.994e-04 9.412e-04 -3.000 -3.026 -0.026 18.10 + HCl 3.256e-12 3.265e-12 -11.487 -11.486 0.001 (0) + PbCl+ 7.629e-14 7.188e-14 -13.118 -13.143 -0.026 7.97 + PbCl2 1.071e-16 1.072e-16 -15.970 -15.970 0.000 34.97 + PbCl3- 8.508e-20 8.016e-20 -19.070 -19.096 -0.026 65.97 + PbCl4-2 4.584e-23 3.611e-23 -22.339 -22.442 -0.104 101.43 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.393 0.000 28.61 O(0) 5.098e-04 O2 2.549e-04 2.551e-04 -3.594 -3.593 0.000 30.40 -Pb 6.011e-11 - PbCO3 5.614e-11 5.618e-11 -10.251 -10.250 0.000 (0) - PbOH+ 1.576e-12 1.485e-12 -11.802 -11.828 -0.026 (0) - Pb+2 9.620e-13 7.581e-13 -12.017 -12.120 -0.103 -15.47 - Pb(CO3)2-2 7.634e-13 6.017e-13 -12.117 -12.221 -0.103 (0) - PbHCO3+ 5.784e-13 5.450e-13 -12.238 -12.264 -0.026 (0) - Pb(OH)2 5.801e-14 5.805e-14 -13.236 -13.236 0.000 (0) - PbCl+ 3.016e-14 2.842e-14 -13.521 -13.546 -0.026 7.97 - Pb(OH)3- 7.107e-17 6.697e-17 -16.148 -16.174 -0.026 (0) - PbCl2 4.237e-17 4.240e-17 -16.373 -16.373 0.000 34.97 - PbCl3- 3.365e-20 3.171e-20 -19.473 -19.499 -0.026 65.97 - Pb(OH)4-2 1.956e-20 1.541e-20 -19.709 -19.812 -0.103 (0) - Pb2OH+3 4.307e-23 2.521e-23 -22.366 -22.598 -0.233 (0) - PbCl4-2 1.813e-23 1.429e-23 -22.742 -22.845 -0.103 101.43 - Pb3(OH)4+2 7.427e-29 5.853e-29 -28.129 -28.233 -0.103 (0) +Pb 1.512e-10 + PbCO3 1.412e-10 1.413e-10 -9.850 -9.850 0.000 (0) + PbOH+ 3.942e-12 3.714e-12 -11.404 -11.430 -0.026 (0) + Pb+2 2.435e-12 1.918e-12 -11.614 -11.717 -0.104 -15.47 + Pb(CO3)2-2 1.911e-12 1.505e-12 -11.719 -11.822 -0.104 (0) + PbHCO3+ 1.473e-12 1.387e-12 -11.832 -11.858 -0.026 (0) + Pb(OH)2 1.433e-13 1.434e-13 -12.844 -12.843 0.000 (0) + PbCl+ 7.629e-14 7.188e-14 -13.118 -13.143 -0.026 7.97 + Pb(OH)3- 1.736e-16 1.635e-16 -15.761 -15.786 -0.026 (0) + PbCl2 1.071e-16 1.072e-16 -15.970 -15.970 0.000 34.97 + PbCl3- 8.508e-20 8.016e-20 -19.070 -19.096 -0.026 65.97 + Pb(OH)4-2 4.721e-20 3.719e-20 -19.326 -19.430 -0.104 (0) + Pb2OH+3 2.728e-22 1.595e-22 -21.564 -21.797 -0.233 (0) + PbCl4-2 4.584e-23 3.611e-23 -22.339 -22.442 -0.104 101.43 + Pb3(OH)4+2 1.148e-27 9.042e-28 -26.940 -27.044 -0.104 (0) ------------------------------Saturation indices------------------------------- @@ -5259,16 +5259,16 @@ Pb 6.011e-11 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - Cerussite -4.36 -17.49 -13.13 PbCO3 - CH4(g) -142.47 -145.28 -2.80 CH4 - CO2(g) -3.23 -4.69 -1.47 CO2 + Cerussite -3.96 -17.09 -13.13 PbCO3 + CH4(g) -142.47 -145.27 -2.80 CH4 + CO2(g) -3.22 -4.69 -1.47 CO2 H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite -4.55 -10.37 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -8.75 3.88 12.64 PbO + Hydrocerussite -4.15 -9.97 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -8.36 4.28 12.64 PbO O2(g) -0.70 -3.59 -2.89 O2 - Pb -41.49 5.68 47.17 Pb - Pb(OH)2 -4.27 3.88 8.15 Pb(OH)2 + Pb -41.10 6.07 47.17 Pb + Pb(OH)2 -3.87 4.28 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5282,38 +5282,38 @@ Using pure phase assemblage 3. Pure-phase assemblage after simulation 3. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 3.834e-11 3.834e-11 -1.473e-16 -Cerussite -3.30 -16.43 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -3.48 -9.30 -5.82 0.000e+00 0.000e+00 -Litharge -7.69 4.95 12.64 0.000e+00 0.000e+00 +Calcite 0.00 -8.48 -8.48 5.201e-11 5.201e-11 -1.276e-15 +Cerussite -2.97 -16.10 -13.13 0.000e+00 0.000e+00 +Hydrocerussite -3.16 -8.98 -5.82 0.000e+00 0.000e+00 +Litharge -7.37 5.26 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - 1.910e-15 Surface + diffuse layer charge, eq + 4.339e-16 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.753e-01 psi, V - 6.822e+00 -F*psi/RT - 9.180e+02 exp(-F*psi/RT) + -1.752e-01 psi, V + 6.819e+00 -F*psi/RT + 9.153e+02 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.144e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.381e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.138e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.375e+01 (= c_DL / c_free if z is +1). Element Moles - C 2.6267e-07 - Ca 5.0014e-04 - Cl 3.7733e-08 - H 2.4004e-07 - O 1.2257e-06 - Pb 6.7777e-12 + C 1.2187e-07 + Ca 5.0007e-04 + Cl 3.7799e-08 + H 9.8966e-08 + O 8.0306e-07 + Pb 1.4287e-11 Sura 1.000e-03 moles @@ -5326,28 +5326,28 @@ Sura Elements Molality Moles - C 9.992e-04 9.992e-08 - Ca 9.949e-04 9.949e-08 - Cl 9.982e-04 9.982e-08 - Pb 6.932e-10 6.932e-14 + C 9.977e-04 9.977e-08 + Ca 9.934e-04 9.934e-08 + Cl 9.975e-04 9.975e-08 + Pb 1.461e-09 1.461e-13 ----------------------------Description of solution---------------------------- - pH = 8.003 Charge balance - pe = 12.618 Adjusted to redox equilibrium + pH = 7.998 Charge balance + pe = 12.622 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 222 Density (g/cm³) = 0.99715 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89160 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.954e-03 + Ionic strength (mol/kgw) = 2.963e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 9.910e-04 - Total CO2 (mol/kg) = 9.992e-04 + Total alkalinity (eq/kg) = 9.892e-04 + Total CO2 (mol/kg) = 9.977e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.474e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.01 - Iterations = 1 (43 overall) + Electrical balance (eq) = 6.304e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 1 (44 overall) Total H = 1.110134e-02 Total O = 5.550970e-03 @@ -5356,52 +5356,52 @@ Sura Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.081e-06 1.018e-06 -5.966 -5.992 -0.026 -4.08 - H+ 1.050e-08 9.938e-09 -7.979 -8.003 -0.024 0.00 + OH- 1.071e-06 1.009e-06 -5.970 -5.996 -0.026 -4.08 + H+ 1.060e-08 1.004e-08 -7.975 -7.998 -0.024 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.272 -145.271 0.000 35.46 -C(4) 9.992e-04 - HCO3- 9.586e-04 9.043e-04 -3.018 -3.044 -0.025 24.60 - CO2 2.020e-05 2.021e-05 -4.695 -4.694 0.000 34.43 - CaHCO3+ 9.485e-06 8.953e-06 -5.023 -5.048 -0.025 9.69 + CH4 0.000e+00 0.000e+00 -145.265 -145.265 0.000 35.46 +C(4) 9.977e-04 + HCO3- 9.634e-04 9.088e-04 -3.016 -3.042 -0.025 24.60 + CO2 2.050e-05 2.051e-05 -4.688 -4.688 0.000 34.43 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CO3-2 5.387e-06 4.268e-06 -5.269 -5.370 -0.101 -3.85 - PbCO3 6.474e-10 6.478e-10 -9.189 -9.189 0.000 (0) - Pb(CO3)2-2 8.811e-12 6.945e-12 -11.055 -11.158 -0.103 (0) - (CO2)2 7.490e-12 7.495e-12 -11.126 -11.125 0.000 68.87 - PbHCO3+ 6.660e-12 6.275e-12 -11.177 -11.202 -0.026 (0) -Ca 9.949e-04 - Ca+2 9.798e-04 7.760e-04 -3.009 -3.110 -0.101 -18.07 - CaHCO3+ 9.485e-06 8.953e-06 -5.023 -5.048 -0.025 9.69 + CO3-2 5.363e-06 4.247e-06 -5.271 -5.372 -0.101 -3.85 + CaHCO3+ 2.896e-06 2.733e-06 -5.538 -5.563 -0.025 122.66 + PbCO3 1.365e-09 1.366e-09 -8.865 -8.865 0.000 (0) + Pb(CO3)2-2 1.849e-11 1.457e-11 -10.733 -10.837 -0.104 (0) + PbHCO3+ 1.418e-11 1.336e-11 -10.848 -10.874 -0.026 (0) + (CO2)2 7.713e-12 7.719e-12 -11.113 -11.112 0.000 68.87 +Ca 9.934e-04 + Ca+2 9.849e-04 7.797e-04 -3.007 -3.108 -0.101 -18.07 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.375e-08 1.296e-08 -7.862 -7.887 -0.026 (0) -Cl 9.982e-04 - Cl- 9.982e-04 9.403e-04 -3.001 -3.027 -0.026 18.10 - HCl 3.210e-12 3.219e-12 -11.494 -11.492 0.001 (0) - PbCl+ 3.470e-13 3.270e-13 -12.460 -12.485 -0.026 7.97 - PbCl2 4.869e-16 4.873e-16 -15.313 -15.312 0.000 34.97 - PbCl3- 3.863e-19 3.639e-19 -18.413 -18.439 -0.026 65.97 - PbCl4-2 2.078e-22 1.638e-22 -21.682 -21.786 -0.103 101.43 + CaHCO3+ 2.896e-06 2.733e-06 -5.538 -5.563 -0.025 122.66 + CaOH+ 1.369e-08 1.289e-08 -7.864 -7.890 -0.026 (0) +Cl 9.975e-04 + Cl- 9.975e-04 9.395e-04 -3.001 -3.027 -0.026 18.10 + HCl 3.238e-12 3.248e-12 -11.490 -11.488 0.001 (0) + PbCl+ 7.346e-13 6.921e-13 -12.134 -12.160 -0.026 7.97 + PbCl2 1.030e-15 1.031e-15 -14.987 -14.987 0.000 34.97 + PbCl3- 8.163e-19 7.691e-19 -18.088 -18.114 -0.026 65.97 + PbCl4-2 4.389e-22 3.458e-22 -21.358 -21.461 -0.104 101.43 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.392 -44.392 0.000 28.61 O(0) 5.062e-04 O2 2.531e-04 2.533e-04 -3.597 -3.596 0.000 30.40 -Pb 6.932e-10 - PbCO3 6.474e-10 6.478e-10 -9.189 -9.189 0.000 (0) - PbOH+ 1.819e-11 1.714e-11 -10.740 -10.766 -0.026 (0) - Pb+2 1.108e-11 8.735e-12 -10.955 -11.059 -0.103 -15.47 - Pb(CO3)2-2 8.811e-12 6.945e-12 -11.055 -11.158 -0.103 (0) - PbHCO3+ 6.660e-12 6.275e-12 -11.177 -11.202 -0.026 (0) - Pb(OH)2 6.704e-13 6.709e-13 -12.174 -12.173 0.000 (0) - PbCl+ 3.470e-13 3.270e-13 -12.460 -12.485 -0.026 7.97 - Pb(OH)3- 8.226e-16 7.750e-16 -15.085 -15.111 -0.026 (0) - PbCl2 4.869e-16 4.873e-16 -15.313 -15.312 0.000 34.97 - PbCl3- 3.863e-19 3.639e-19 -18.413 -18.439 -0.026 65.97 - Pb(OH)4-2 2.267e-19 1.787e-19 -18.645 -18.748 -0.103 (0) - Pb2OH+3 5.725e-21 3.352e-21 -20.242 -20.475 -0.233 (0) - PbCl4-2 2.078e-22 1.638e-22 -21.682 -21.786 -0.103 101.43 - Pb3(OH)4+2 1.143e-25 9.007e-26 -24.942 -25.045 -0.103 (0) +Pb 1.461e-09 + PbCO3 1.365e-09 1.366e-09 -8.865 -8.865 0.000 (0) + PbOH+ 3.816e-11 3.595e-11 -10.418 -10.444 -0.026 (0) + Pb+2 2.348e-11 1.850e-11 -10.629 -10.733 -0.104 -15.47 + Pb(CO3)2-2 1.849e-11 1.457e-11 -10.733 -10.837 -0.104 (0) + PbHCO3+ 1.418e-11 1.336e-11 -10.848 -10.874 -0.026 (0) + Pb(OH)2 1.393e-12 1.394e-12 -11.856 -11.856 0.000 (0) + PbCl+ 7.346e-13 6.921e-13 -12.134 -12.160 -0.026 7.97 + Pb(OH)3- 1.692e-15 1.595e-15 -14.771 -14.797 -0.026 (0) + PbCl2 1.030e-15 1.031e-15 -14.987 -14.987 0.000 34.97 + PbCl3- 8.163e-19 7.691e-19 -18.088 -18.114 -0.026 65.97 + Pb(OH)4-2 4.619e-19 3.640e-19 -18.335 -18.439 -0.104 (0) + Pb2OH+3 2.546e-20 1.489e-20 -19.594 -19.827 -0.233 (0) + PbCl4-2 4.389e-22 3.458e-22 -21.358 -21.461 -0.104 101.43 + Pb3(OH)4+2 1.045e-24 8.234e-25 -23.981 -24.084 -0.104 (0) ------------------------------Saturation indices------------------------------- @@ -5409,16 +5409,16 @@ Pb 6.932e-10 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - Cerussite -3.30 -16.43 -13.13 PbCO3 - CH4(g) -142.47 -145.27 -2.80 CH4 - CO2(g) -3.23 -4.69 -1.47 CO2 + Cerussite -2.97 -16.10 -13.13 PbCO3 + CH4(g) -142.46 -145.27 -2.80 CH4 + CO2(g) -3.22 -4.69 -1.47 CO2 H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite -3.48 -9.30 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -7.69 4.95 12.64 PbO + Hydrocerussite -3.16 -8.98 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -7.37 5.26 12.64 PbO O2(g) -0.70 -3.60 -2.89 O2 - Pb -40.43 6.74 47.17 Pb - Pb(OH)2 -3.20 4.95 8.15 Pb(OH)2 + Pb -40.11 7.06 47.17 Pb + Pb(OH)2 -2.89 5.26 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5432,38 +5432,38 @@ Using pure phase assemblage 4. Pure-phase assemblage after simulation 3. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 2.785e-10 2.785e-10 -4.418e-16 -Cerussite -2.32 -15.45 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -2.50 -8.32 -5.82 0.000e+00 0.000e+00 -Litharge -6.71 5.93 12.64 0.000e+00 0.000e+00 +Calcite 0.00 -8.48 -8.48 3.025e-10 3.025e-10 -8.781e-16 +Cerussite -2.09 -15.22 -13.13 0.000e+00 0.000e+00 +Hydrocerussite -2.27 -8.09 -5.82 0.000e+00 0.000e+00 +Litharge -6.47 6.16 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - 1.989e-15 Surface + diffuse layer charge, eq + 1.347e-16 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² -1.754e-01 psi, V 6.827e+00 -F*psi/RT - 9.222e+02 exp(-F*psi/RT) + 9.228e+02 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.150e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.387e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.149e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.385e+01 (= c_DL / c_free if z is +1). Element Moles - C 2.6067e-07 - Ca 5.0014e-04 - Cl 3.7492e-08 - H 2.3830e-07 - O 1.2088e-06 - Pb 6.4208e-11 + C 1.1984e-07 + Ca 5.0007e-04 + Cl 3.7446e-08 + H 9.7487e-08 + O 7.8638e-07 + Pb 1.0939e-10 Sura 1.000e-03 moles @@ -5476,82 +5476,82 @@ Sura Elements Molality Moles - C 9.937e-04 9.937e-08 - Ca 9.903e-04 9.903e-08 - Cl 9.942e-04 9.942e-08 - Pb 6.565e-09 6.565e-13 + C 9.859e-04 9.859e-08 + Ca 9.852e-04 9.852e-08 + Cl 9.923e-04 9.923e-08 + Pb 1.118e-08 1.118e-12 ----------------------------Description of solution---------------------------- pH = 8.007 Charge balance - pe = 12.611 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 221 + pe = 12.612 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 220 Density (g/cm³) = 0.99715 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89159 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.940e-03 + Ionic strength (mol/kgw) = 2.939e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 9.858e-04 - Total CO2 (mol/kg) = 9.937e-04 + Total alkalinity (eq/kg) = 9.781e-04 + Total CO2 (mol/kg) = 9.859e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.437e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.01 - Iterations = 1 (58 overall) + Electrical balance (eq) = 6.530e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 1 (59 overall) Total H = 1.110134e-02 - Total O = 5.550968e-03 + Total O = 5.550965e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.092e-06 1.028e-06 -5.962 -5.988 -0.026 -4.08 - H+ 1.040e-08 9.845e-09 -7.983 -8.007 -0.024 0.00 + OH- 1.091e-06 1.028e-06 -5.962 -5.988 -0.026 -4.08 + H+ 1.040e-08 9.848e-09 -7.983 -8.007 -0.024 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.257 -145.256 0.000 35.46 -C(4) 9.937e-04 - HCO3- 9.534e-04 8.996e-04 -3.021 -3.046 -0.025 24.60 - CO2 1.990e-05 1.991e-05 -4.701 -4.701 0.000 34.43 - CaHCO3+ 9.394e-06 8.869e-06 -5.027 -5.052 -0.025 9.69 + CH4 0.000e+00 0.000e+00 -145.257 -145.257 0.000 35.46 +C(4) 9.859e-04 + HCO3- 9.522e-04 8.985e-04 -3.021 -3.046 -0.025 24.60 + CO2 1.989e-05 1.990e-05 -4.701 -4.701 0.000 34.43 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CO3-2 5.406e-06 4.285e-06 -5.267 -5.368 -0.101 -3.85 - PbCO3 6.131e-09 6.136e-09 -8.212 -8.212 0.000 (0) - Pb(CO3)2-2 8.375e-11 6.605e-11 -10.077 -10.180 -0.103 (0) - PbHCO3+ 6.247e-11 5.887e-11 -10.204 -10.230 -0.026 (0) - (CO2)2 7.273e-12 7.278e-12 -11.138 -11.138 0.000 68.87 -Ca 9.903e-04 - Ca+2 9.753e-04 7.728e-04 -3.011 -3.112 -0.101 -18.07 - CaHCO3+ 9.394e-06 8.869e-06 -5.027 -5.052 -0.025 9.69 + CO3-2 5.398e-06 4.279e-06 -5.268 -5.369 -0.101 -3.85 + CaHCO3+ 2.841e-06 2.682e-06 -5.547 -5.571 -0.025 122.66 + PbCO3 1.044e-08 1.045e-08 -7.981 -7.981 0.000 (0) + Pb(CO3)2-2 1.424e-10 1.123e-10 -9.846 -9.950 -0.103 (0) + PbHCO3+ 1.065e-10 1.003e-10 -9.973 -9.999 -0.026 (0) + (CO2)2 7.260e-12 7.265e-12 -11.139 -11.139 0.000 68.87 +Ca 9.852e-04 + Ca+2 9.768e-04 7.740e-04 -3.010 -3.111 -0.101 -18.07 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.382e-08 1.303e-08 -7.859 -7.885 -0.026 (0) -Cl 9.942e-04 - Cl- 9.942e-04 9.366e-04 -3.003 -3.028 -0.026 18.10 - PbCl+ 3.260e-12 3.072e-12 -11.487 -11.513 -0.026 7.97 - HCl 3.167e-12 3.176e-12 -11.499 -11.498 0.001 (0) - PbCl2 4.557e-15 4.560e-15 -14.341 -14.341 0.000 34.97 - PbCl3- 3.600e-18 3.392e-18 -17.444 -17.470 -0.026 65.97 - PbCl4-2 1.928e-21 1.521e-21 -20.715 -20.818 -0.103 101.43 + CaHCO3+ 2.841e-06 2.682e-06 -5.547 -5.571 -0.025 122.66 + CaOH+ 1.384e-08 1.304e-08 -7.859 -7.885 -0.026 (0) +Cl 9.923e-04 + Cl- 9.923e-04 9.348e-04 -3.003 -3.029 -0.026 18.10 + PbCl+ 5.551e-12 5.231e-12 -11.256 -11.281 -0.026 7.97 + HCl 3.162e-12 3.171e-12 -11.500 -11.499 0.001 (0) + PbCl2 7.745e-15 7.750e-15 -14.111 -14.111 0.000 34.97 + PbCl3- 6.106e-18 5.755e-18 -17.214 -17.240 -0.026 65.97 + PbCl4-2 3.265e-21 2.575e-21 -20.486 -20.589 -0.103 101.43 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.387 -44.386 0.000 28.61 O(0) 4.938e-04 O2 2.469e-04 2.471e-04 -3.607 -3.607 0.000 30.40 -Pb 6.565e-09 - PbCO3 6.131e-09 6.136e-09 -8.212 -8.212 0.000 (0) - PbOH+ 1.732e-10 1.632e-10 -9.762 -9.787 -0.026 (0) - Pb+2 1.045e-10 8.239e-11 -9.981 -10.084 -0.103 -15.47 - Pb(CO3)2-2 8.375e-11 6.605e-11 -10.077 -10.180 -0.103 (0) - PbHCO3+ 6.247e-11 5.887e-11 -10.204 -10.230 -0.026 (0) - Pb(OH)2 6.444e-12 6.448e-12 -11.191 -11.191 0.000 (0) - PbCl+ 3.260e-12 3.072e-12 -11.487 -11.513 -0.026 7.97 - Pb(OH)3- 7.980e-15 7.520e-15 -14.098 -14.124 -0.026 (0) - PbCl2 4.557e-15 4.560e-15 -14.341 -14.341 0.000 34.97 - PbCl3- 3.600e-18 3.392e-18 -17.444 -17.470 -0.026 65.97 - Pb(OH)4-2 2.219e-18 1.750e-18 -17.654 -17.757 -0.103 (0) - Pb2OH+3 5.135e-19 3.010e-19 -18.289 -18.521 -0.232 (0) - PbCl4-2 1.928e-21 1.521e-21 -20.715 -20.818 -0.103 101.43 - Pb3(OH)4+2 9.951e-23 7.848e-23 -22.002 -22.105 -0.103 (0) +Pb 1.118e-08 + PbCO3 1.044e-08 1.045e-08 -7.981 -7.981 0.000 (0) + PbOH+ 2.953e-10 2.783e-10 -9.530 -9.555 -0.026 (0) + Pb+2 1.782e-10 1.406e-10 -9.749 -9.852 -0.103 -15.47 + Pb(CO3)2-2 1.424e-10 1.123e-10 -9.846 -9.950 -0.103 (0) + PbHCO3+ 1.065e-10 1.003e-10 -9.973 -9.999 -0.026 (0) + Pb(OH)2 1.099e-11 1.099e-11 -10.959 -10.959 0.000 (0) + PbCl+ 5.551e-12 5.231e-12 -11.256 -11.281 -0.026 7.97 + Pb(OH)3- 1.360e-14 1.282e-14 -13.866 -13.892 -0.026 (0) + PbCl2 7.745e-15 7.750e-15 -14.111 -14.111 0.000 34.97 + PbCl3- 6.106e-18 5.755e-18 -17.214 -17.240 -0.026 65.97 + Pb(OH)4-2 3.780e-18 2.981e-18 -17.422 -17.526 -0.103 (0) + Pb2OH+3 1.494e-18 8.758e-19 -17.826 -18.058 -0.232 (0) + PbCl4-2 3.265e-21 2.575e-21 -20.486 -20.589 -0.103 101.43 + Pb3(OH)4+2 4.935e-22 3.892e-22 -21.307 -21.410 -0.103 (0) ------------------------------Saturation indices------------------------------- @@ -5559,16 +5559,16 @@ Pb 6.565e-09 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - Cerussite -2.32 -15.45 -13.13 PbCO3 + Cerussite -2.09 -15.22 -13.13 PbCO3 CH4(g) -142.45 -145.26 -2.80 CH4 CO2(g) -3.23 -4.70 -1.47 CO2 H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite -2.50 -8.32 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -6.71 5.93 12.64 PbO + Hydrocerussite -2.27 -8.09 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -6.47 6.16 12.64 PbO O2(g) -0.71 -3.61 -2.89 O2 - Pb -39.44 7.73 47.17 Pb - Pb(OH)2 -2.22 5.93 8.15 Pb(OH)2 + Pb -39.21 7.96 47.17 Pb + Pb(OH)2 -1.99 6.16 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5582,38 +5582,38 @@ Using pure phase assemblage 5. Pure-phase assemblage after simulation 3. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.533e-09 1.533e-09 3.517e-15 -Cerussite -1.46 -14.59 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -1.63 -7.45 -5.82 0.000e+00 0.000e+00 -Litharge -5.81 6.83 12.64 0.000e+00 0.000e+00 +Calcite 0.00 -8.48 -8.48 1.219e-09 1.219e-09 -4.898e-16 +Cerussite -1.34 -14.47 -13.13 0.000e+00 0.000e+00 +Hydrocerussite -1.50 -7.32 -5.82 0.000e+00 0.000e+00 +Litharge -5.66 6.97 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - 7.527e-14 Surface + diffuse layer charge, eq + 7.609e-16 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.759e-01 psi, V - 6.847e+00 -F*psi/RT - 9.414e+02 exp(-F*psi/RT) + -1.762e-01 psi, V + 6.860e+00 -F*psi/RT + 9.531e+02 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.177e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.411e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.190e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.424e+01 (= c_DL / c_free if z is +1). Element Moles - C 2.4921e-07 - Ca 5.0014e-04 - Cl 3.6805e-08 - H 2.2833e-07 - O 1.1436e-06 - Pb 4.6741e-10 + C 1.1068e-07 + Ca 5.0007e-04 + Cl 3.6525e-08 + H 9.0737e-08 + O 7.2892e-07 + Pb 6.1731e-10 Sura 1.000e-03 moles @@ -5626,82 +5626,82 @@ Sura Elements Molality Moles - C 9.592e-04 9.592e-08 - Ca 9.699e-04 9.699e-08 - Cl 9.861e-04 9.861e-08 - Pb 4.773e-08 4.773e-12 + C 9.289e-04 9.289e-08 + Ca 9.538e-04 9.538e-08 + Cl 9.837e-04 9.837e-08 + Pb 6.298e-08 6.298e-12 ----------------------------Description of solution---------------------------- - pH = 8.030 Charge balance - pe = 12.580 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 217 + pH = 8.044 Charge balance + pe = 12.566 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 214 Density (g/cm³) = 0.99715 Volume (L) = 0.00010 - Viscosity (mPa s) = 0.89156 + Viscosity (mPa s) = 0.89154 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.880e-03 + Ionic strength (mol/kgw) = 2.845e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 9.532e-04 - Total CO2 (mol/kg) = 9.592e-04 + Total alkalinity (eq/kg) = 9.240e-04 + Total CO2 (mol/kg) = 9.289e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.454e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.01 - Iterations = 1 (72 overall) + Electrical balance (eq) = 6.868e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 1 (74 overall) Total H = 1.110134e-02 - Total O = 5.550955e-03 + Total O = 5.550946e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.150e-06 1.083e-06 -5.939 -5.965 -0.026 -4.08 - H+ 9.864e-09 9.341e-09 -8.006 -8.030 -0.024 0.00 + OH- 1.189e-06 1.121e-06 -5.925 -5.950 -0.026 -4.08 + H+ 9.530e-09 9.029e-09 -8.021 -8.044 -0.023 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.228 -145.228 0.000 35.46 -C(4) 9.592e-04 - HCO3- 9.210e-04 8.695e-04 -3.036 -3.061 -0.025 24.60 - CO2 1.825e-05 1.826e-05 -4.739 -4.738 0.000 34.43 - CaHCO3+ 8.909e-06 8.416e-06 -5.050 -5.075 -0.025 9.69 + CH4 0.000e+00 0.000e+00 -145.254 -145.254 0.000 35.46 +C(4) 9.289e-04 + HCO3- 8.979e-04 8.480e-04 -3.047 -3.072 -0.025 24.60 + CO2 1.721e-05 1.721e-05 -4.764 -4.764 0.000 34.43 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CO3-2 5.495e-06 4.365e-06 -5.260 -5.360 -0.100 -3.85 - PbCO3 4.456e-08 4.459e-08 -7.351 -7.351 0.000 (0) - Pb(CO3)2-2 6.186e-10 4.889e-10 -9.209 -9.311 -0.102 (0) - PbHCO3+ 4.306e-10 4.060e-10 -9.366 -9.391 -0.026 (0) - (CO2)2 6.118e-12 6.122e-12 -11.213 -11.213 0.000 68.87 -Ca 9.699e-04 - Ca+2 9.554e-04 7.586e-04 -3.020 -3.120 -0.100 -18.07 - CaHCO3+ 8.909e-06 8.416e-06 -5.050 -5.075 -0.025 9.69 + CO3-2 5.538e-06 4.405e-06 -5.257 -5.356 -0.099 -3.85 + CaHCO3+ 2.603e-06 2.459e-06 -5.585 -5.609 -0.025 122.65 + PbCO3 5.878e-08 5.881e-08 -7.231 -7.231 0.000 (0) + Pb(CO3)2-2 8.222e-10 6.507e-10 -9.085 -9.187 -0.102 (0) + PbHCO3+ 5.487e-10 5.176e-10 -9.261 -9.286 -0.025 (0) + (CO2)2 5.435e-12 5.439e-12 -11.265 -11.264 0.000 68.87 +Ca 9.538e-04 + Ca+2 9.456e-04 7.518e-04 -3.024 -3.124 -0.100 -18.07 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.429e-08 1.348e-08 -7.845 -7.870 -0.026 (0) -Cl 9.861e-04 - Cl- 9.861e-04 9.295e-04 -3.006 -3.032 -0.026 18.10 - PbCl+ 2.307e-11 2.175e-11 -10.637 -10.663 -0.026 7.97 - HCl 2.982e-12 2.991e-12 -11.525 -11.524 0.001 (0) - PbCl2 3.202e-14 3.204e-14 -13.495 -13.494 0.000 34.97 - PbCl3- 2.509e-17 2.366e-17 -16.601 -16.626 -0.026 65.97 - PbCl4-2 1.331e-20 1.052e-20 -19.876 -19.978 -0.102 101.43 + CaHCO3+ 2.603e-06 2.459e-06 -5.585 -5.609 -0.025 122.65 + CaOH+ 1.465e-08 1.382e-08 -7.834 -7.860 -0.025 (0) +Cl 9.837e-04 + Cl- 9.837e-04 9.275e-04 -3.007 -3.033 -0.026 18.09 + PbCl+ 3.008e-11 2.837e-11 -10.522 -10.547 -0.025 7.97 + HCl 2.877e-12 2.885e-12 -11.541 -11.540 0.001 (0) + PbCl2 4.168e-14 4.171e-14 -13.380 -13.380 0.000 34.97 + PbCl3- 3.258e-17 3.073e-17 -16.487 -16.512 -0.025 65.97 + PbCl4-2 1.724e-20 1.364e-20 -19.764 -19.865 -0.102 101.43 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.370 -44.370 0.000 28.61 -O(0) 4.578e-04 +O(0) 4.577e-04 O2 2.289e-04 2.290e-04 -3.640 -3.640 0.000 30.40 -Pb 4.773e-08 - PbCO3 4.456e-08 4.459e-08 -7.351 -7.351 0.000 (0) - PbOH+ 1.301e-09 1.227e-09 -8.886 -8.911 -0.026 (0) - Pb+2 7.437e-10 5.878e-10 -9.129 -9.231 -0.102 -15.47 - Pb(CO3)2-2 6.186e-10 4.889e-10 -9.209 -9.311 -0.102 (0) - PbHCO3+ 4.306e-10 4.060e-10 -9.366 -9.391 -0.026 (0) - Pb(OH)2 5.106e-11 5.110e-11 -10.292 -10.292 0.000 (0) - PbCl+ 2.307e-11 2.175e-11 -10.637 -10.663 -0.026 7.97 - Pb(OH)3- 6.661e-14 6.280e-14 -13.176 -13.202 -0.026 (0) - PbCl2 3.202e-14 3.204e-14 -13.495 -13.494 0.000 34.97 - Pb2OH+3 2.741e-17 1.615e-17 -16.562 -16.792 -0.230 (0) - PbCl3- 2.509e-17 2.366e-17 -16.601 -16.626 -0.026 65.97 - Pb(OH)4-2 1.948e-17 1.540e-17 -16.710 -16.812 -0.102 (0) - Pb3(OH)4+2 4.449e-20 3.516e-20 -19.352 -19.454 -0.102 (0) - PbCl4-2 1.331e-20 1.052e-20 -19.876 -19.978 -0.102 101.43 +Pb 6.298e-08 + PbCO3 5.878e-08 5.881e-08 -7.231 -7.231 0.000 (0) + PbOH+ 1.759e-09 1.659e-09 -8.755 -8.780 -0.025 (0) + Pb+2 9.708e-10 7.684e-10 -9.013 -9.114 -0.102 -15.47 + Pb(CO3)2-2 8.222e-10 6.507e-10 -9.085 -9.187 -0.102 (0) + PbHCO3+ 5.487e-10 5.176e-10 -9.261 -9.286 -0.025 (0) + Pb(OH)2 7.145e-11 7.150e-11 -10.146 -10.146 0.000 (0) + PbCl+ 3.008e-11 2.837e-11 -10.522 -10.547 -0.025 7.97 + Pb(OH)3- 9.639e-14 9.092e-14 -13.016 -13.041 -0.025 (0) + PbCl2 4.168e-14 4.171e-14 -13.380 -13.380 0.000 34.97 + Pb2OH+3 4.831e-17 2.854e-17 -16.316 -16.544 -0.229 (0) + PbCl3- 3.258e-17 3.073e-17 -16.487 -16.512 -0.025 65.97 + Pb(OH)4-2 2.915e-17 2.307e-17 -16.535 -16.637 -0.102 (0) + Pb3(OH)4+2 1.137e-19 8.999e-20 -18.944 -19.046 -0.102 (0) + PbCl4-2 1.724e-20 1.364e-20 -19.764 -19.865 -0.102 101.43 ------------------------------Saturation indices------------------------------- @@ -5709,16 +5709,16 @@ Pb 4.773e-08 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - Cerussite -1.46 -14.59 -13.13 PbCO3 - CH4(g) -142.43 -145.23 -2.80 CH4 - CO2(g) -3.27 -4.74 -1.47 CO2 + Cerussite -1.34 -14.47 -13.13 PbCO3 + CH4(g) -142.45 -145.25 -2.80 CH4 + CO2(g) -3.30 -4.76 -1.47 CO2 H2(g) -41.27 -44.37 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite -1.63 -7.45 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -5.81 6.83 12.64 PbO + Hydrocerussite -1.50 -7.32 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -5.66 6.97 12.64 PbO O2(g) -0.75 -3.64 -2.89 O2 - Pb -38.52 8.65 47.17 Pb - Pb(OH)2 -1.32 6.83 8.15 Pb(OH)2 + Pb -38.38 8.79 47.17 Pb + Pb(OH)2 -1.18 6.97 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5732,38 +5732,38 @@ Using pure phase assemblage 6. Pure-phase assemblage after simulation 3. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 4.313e-09 4.313e-09 -2.240e-16 -Cerussite -0.77 -13.90 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -0.88 -6.70 -5.82 0.000e+00 0.000e+00 -Litharge -4.92 7.71 12.64 0.000e+00 0.000e+00 +Calcite 0.00 -8.48 -8.48 7.190e-09 7.190e-09 -1.394e-15 +Cerussite -0.78 -13.91 -13.13 0.000e+00 0.000e+00 +Hydrocerussite -0.85 -6.67 -5.82 0.000e+00 0.000e+00 +Litharge -4.81 7.82 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - -2.756e-16 Surface + diffuse layer charge, eq + 5.525e-15 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.781e-01 psi, V - 6.931e+00 -F*psi/RT - 1.024e+03 exp(-F*psi/RT) + -1.793e-01 psi, V + 6.977e+00 -F*psi/RT + 1.072e+03 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.285e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.515e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.342e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.571e+01 (= c_DL / c_free if z is +1). Element Moles - C 1.9756e-07 - Ca 5.0011e-04 - Cl 3.5392e-08 - H 1.8268e-07 - O 9.1838e-07 - Pb 2.3056e-09 + C 7.7292e-08 + Ca 5.0005e-04 + Cl 3.4837e-08 + H 6.5067e-08 + O 5.6026e-07 + Pb 2.2686e-09 Sura 1.000e-03 moles @@ -5776,82 +5776,82 @@ Sura Elements Molality Moles - C 7.914e-04 7.914e-08 - Ca 8.909e-04 8.909e-08 - Cl 9.888e-04 9.888e-08 - Pb 2.337e-07 2.337e-11 + C 6.956e-04 6.956e-08 + Ca 8.476e-04 8.476e-08 + Cl 9.952e-04 9.952e-08 + Pb 2.286e-07 2.286e-11 ----------------------------Description of solution---------------------------- - pH = 8.144 Charge balance - pe = 12.444 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 202 - Density (g/cm³) = 0.99714 + pH = 8.214 Charge balance + pe = 12.374 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 195 + Density (g/cm³) = 0.99713 Volume (L) = 0.00010 - Viscosity (mPa s) = 0.89143 + Viscosity (mPa s) = 0.89136 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.648e-03 + Ionic strength (mol/kgw) = 2.529e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 7.930e-04 - Total CO2 (mol/kg) = 7.914e-04 + Total alkalinity (eq/kg) = 7.005e-04 + Total CO2 (mol/kg) = 6.956e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.435e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.02 - Iterations = 1 (87 overall) - Total H = 1.110133e-02 - Total O = 5.550899e-03 + Electrical balance (eq) = 1.017e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 1 (89 overall) + Total H = 1.110132e-02 + Total O = 5.550874e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.493e-06 1.410e-06 -5.826 -5.851 -0.025 -4.09 - H+ 7.564e-09 7.178e-09 -8.121 -8.144 -0.023 0.00 + OH- 1.753e-06 1.657e-06 -5.756 -5.781 -0.024 -4.09 + H+ 6.429e-09 6.107e-09 -8.192 -8.214 -0.022 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.246 -145.246 0.000 35.46 -C(4) 7.914e-04 - HCO3- 7.613e-04 7.203e-04 -3.118 -3.142 -0.024 24.60 - CO2 1.162e-05 1.163e-05 -4.935 -4.935 0.000 34.43 - CaHCO3+ 6.831e-06 6.467e-06 -5.165 -5.189 -0.024 9.69 - CO3-2 5.873e-06 4.706e-06 -5.231 -5.327 -0.096 -3.86 + CH4 0.000e+00 0.000e+00 -145.369 -145.369 0.000 35.46 +C(4) 6.956e-04 + HCO3- 6.732e-04 6.377e-04 -3.172 -3.195 -0.024 24.60 + CO2 8.753e-06 8.756e-06 -5.058 -5.058 0.000 34.43 + CO3-2 6.083e-06 4.897e-06 -5.216 -5.310 -0.094 -3.86 CaCO3 5.560e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - PbCO3 2.174e-07 2.175e-07 -6.663 -6.663 0.000 (0) - Pb(CO3)2-2 3.224e-09 2.571e-09 -8.492 -8.590 -0.098 (0) - PbHCO3+ 1.610e-09 1.522e-09 -8.793 -8.818 -0.025 (0) - (CO2)2 2.479e-12 2.481e-12 -11.606 -11.605 0.000 68.87 -Ca 8.909e-04 - Ca+2 8.785e-04 7.037e-04 -3.056 -3.153 -0.096 -18.08 - CaHCO3+ 6.831e-06 6.467e-06 -5.165 -5.189 -0.024 9.69 + CaHCO3+ 1.755e-06 1.663e-06 -5.756 -5.779 -0.023 122.65 + PbCO3 2.119e-07 2.120e-07 -6.674 -6.674 0.000 (0) + Pb(CO3)2-2 3.254e-09 2.608e-09 -8.488 -8.584 -0.096 (0) + PbHCO3+ 1.334e-09 1.262e-09 -8.875 -8.899 -0.024 (0) + (CO2)2 1.406e-12 1.407e-12 -11.852 -11.852 0.000 68.87 +Ca 8.476e-04 + Ca+2 8.403e-04 6.762e-04 -3.076 -3.170 -0.094 -18.08 CaCO3 5.560e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.722e-08 1.627e-08 -7.764 -7.789 -0.025 (0) -Cl 9.888e-04 - Cl- 9.888e-04 9.342e-04 -3.005 -3.030 -0.025 18.09 - PbCl+ 1.047e-10 9.891e-11 -9.980 -10.005 -0.025 7.97 - HCl 2.304e-12 2.310e-12 -11.638 -11.636 0.001 (0) - PbCl2 1.464e-13 1.464e-13 -12.835 -12.834 0.000 34.97 - PbCl3- 1.150e-16 1.087e-16 -15.939 -15.964 -0.025 65.97 - PbCl4-2 6.092e-20 4.859e-20 -19.215 -19.313 -0.098 101.42 + CaHCO3+ 1.755e-06 1.663e-06 -5.756 -5.779 -0.023 122.65 + CaOH+ 1.942e-08 1.838e-08 -7.712 -7.736 -0.024 (0) +Cl 9.952e-04 + Cl- 9.952e-04 9.414e-04 -3.002 -3.026 -0.024 18.09 + PbCl+ 9.868e-11 9.337e-11 -10.006 -10.030 -0.024 7.97 + HCl 1.975e-12 1.980e-12 -11.704 -11.703 0.001 (0) + PbCl2 1.392e-13 1.393e-13 -12.856 -12.856 0.000 34.97 + PbCl3- 1.101e-16 1.042e-16 -15.958 -15.982 -0.024 65.97 + PbCl4-2 5.856e-20 4.693e-20 -19.232 -19.329 -0.096 101.42 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.326 -44.325 0.000 28.61 O(0) 3.728e-04 O2 1.864e-04 1.865e-04 -3.730 -3.729 0.000 30.40 -Pb 2.337e-07 - PbCO3 2.174e-07 2.175e-07 -6.663 -6.663 0.000 (0) - PbOH+ 7.645e-09 7.225e-09 -8.117 -8.141 -0.025 (0) - Pb+2 3.335e-09 2.660e-09 -8.477 -8.575 -0.098 -15.48 - Pb(CO3)2-2 3.224e-09 2.571e-09 -8.492 -8.590 -0.098 (0) - PbHCO3+ 1.610e-09 1.522e-09 -8.793 -8.818 -0.025 (0) - Pb(OH)2 3.913e-10 3.916e-10 -9.407 -9.407 0.000 (0) - PbCl+ 1.047e-10 9.891e-11 -9.980 -10.005 -0.025 7.97 - Pb(OH)3- 6.627e-13 6.263e-13 -12.179 -12.203 -0.025 (0) - PbCl2 1.464e-13 1.464e-13 -12.835 -12.834 0.000 34.97 - Pb2OH+3 7.156e-16 4.302e-16 -15.145 -15.366 -0.221 (0) - Pb(OH)4-2 2.506e-16 1.999e-16 -15.601 -15.699 -0.098 (0) - PbCl3- 1.150e-16 1.087e-16 -15.939 -15.964 -0.025 65.97 - Pb3(OH)4+2 1.171e-17 9.342e-18 -16.931 -17.030 -0.098 (0) - PbCl4-2 6.092e-20 4.859e-20 -19.215 -19.313 -0.098 101.42 +Pb 2.286e-07 + PbCO3 2.119e-07 2.120e-07 -6.674 -6.674 0.000 (0) + PbOH+ 8.407e-09 7.954e-09 -8.075 -8.099 -0.024 (0) + Pb(CO3)2-2 3.254e-09 2.608e-09 -8.488 -8.584 -0.096 (0) + Pb+2 3.109e-09 2.491e-09 -8.507 -8.604 -0.096 -15.48 + PbHCO3+ 1.334e-09 1.262e-09 -8.875 -8.899 -0.024 (0) + Pb(OH)2 5.064e-10 5.067e-10 -9.295 -9.295 0.000 (0) + PbCl+ 9.868e-11 9.337e-11 -10.006 -10.030 -0.024 7.97 + Pb(OH)3- 1.007e-12 9.526e-13 -11.997 -12.021 -0.024 (0) + PbCl2 1.392e-13 1.393e-13 -12.856 -12.856 0.000 34.97 + Pb2OH+3 7.300e-16 4.436e-16 -15.137 -15.353 -0.216 (0) + Pb(OH)4-2 4.459e-16 3.574e-16 -15.351 -15.447 -0.096 (0) + PbCl3- 1.101e-16 1.042e-16 -15.958 -15.982 -0.024 65.97 + Pb3(OH)4+2 1.828e-17 1.465e-17 -16.738 -16.834 -0.096 (0) + PbCl4-2 5.856e-20 4.693e-20 -19.232 -19.329 -0.096 101.42 ------------------------------Saturation indices------------------------------- @@ -5859,16 +5859,16 @@ Pb 2.337e-07 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - Cerussite -0.77 -13.90 -13.13 PbCO3 - CH4(g) -142.44 -145.25 -2.80 CH4 - CO2(g) -3.47 -4.93 -1.47 CO2 + Cerussite -0.78 -13.91 -13.13 PbCO3 + CH4(g) -142.57 -145.37 -2.80 CH4 + CO2(g) -3.59 -5.06 -1.47 CO2 H2(g) -41.22 -44.33 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite -0.88 -6.70 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -4.92 7.71 12.64 PbO + Hydrocerussite -0.85 -6.67 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -4.81 7.82 12.64 PbO O2(g) -0.84 -3.73 -2.89 O2 - Pb -37.60 9.58 47.17 Pb - Pb(OH)2 -0.44 7.71 8.15 Pb(OH)2 + Pb -37.48 9.69 47.17 Pb + Pb(OH)2 -0.33 7.82 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5882,126 +5882,126 @@ Using pure phase assemblage 7. Pure-phase assemblage after simulation 3. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 3.161e-07 3.161e-07 -3.474e-16 -Cerussite -0.54 -13.67 -13.13 0.000e+00 0.000e+00 -Hydrocerussite 0.00 -5.82 -5.82 3.513e-08 3.513e-08 -1.601e-17 -Litharge -2.75 9.88 12.64 0.000e+00 0.000e+00 +Calcite 0.00 -8.48 -8.48 2.114e-07 2.114e-07 -4.300e-17 +Cerussite -1.03 -14.16 -13.13 0.000e+00 0.000e+00 +Hydrocerussite -0.00 -5.82 -5.82 6.300e-08 6.300e-08 1.008e-17 +Litharge -1.78 10.85 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - -1.820e-15 Surface + diffuse layer charge, eq + -1.263e-15 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² -1.871e-01 psi, V 7.283e+00 -F*psi/RT - 1.455e+03 exp(-F*psi/RT) + 1.456e+03 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.737e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.998e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.738e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 3.000e+01 (= c_DL / c_free if z is +1). Element Moles - C 2.5106e-08 + C 6.6030e-09 Ca 5.0003e-04 - Cl 3.3300e-08 - H 2.6664e-08 - O 2.7693e-07 - Pb 6.3964e-09 + Cl 3.3479e-08 + H 2.9536e-08 + O 2.4259e-07 + Pb 6.5190e-09 Sura 1.000e-03 moles Mole Log Species Moles Fraction Molality Molality - Sura- 1.000e-03 1.000 9.999e+00 1.000 + Sura- 1.000e-03 1.000 1.000e+01 1.000 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.097e-04 1.098e-08 - Ca 6.243e-04 6.243e-08 - Cl 1.109e-03 1.109e-07 - Pb 5.438e-07 5.438e-11 + C 3.129e-05 3.129e-09 + Ca 6.238e-04 6.238e-08 + Cl 1.116e-03 1.116e-07 + Pb 9.009e-07 9.009e-11 ----------------------------Description of solution---------------------------- - pH = 9.181 Charge balance - pe = 11.347 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 158 + pH = 9.912 Charge balance + pe = 10.617 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 169 Density (g/cm³) = 0.99710 Volume (L) = 0.00010 - Viscosity (mPa s) = 0.89079 + Viscosity (mPa s) = 0.89071 Activity of water = 1.000 - Ionic strength (mol/kgw) = 1.862e-03 + Ionic strength (mol/kgw) = 1.861e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 1.399e-04 - Total CO2 (mol/kg) = 1.097e-04 + Total alkalinity (eq/kg) = 1.336e-04 + Total CO2 (mol/kg) = 3.129e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.359e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.02 - Iterations = 1 (103 overall) - Total H = 1.110194e-02 - Total O = 5.551020e-03 + Electrical balance (eq) = 5.171e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 1 (105 overall) + Total H = 1.110177e-02 + Total O = 5.550918e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.613e-05 1.537e-05 -4.792 -4.813 -0.021 -4.10 - H+ 6.887e-10 6.584e-10 -9.162 -9.181 -0.020 0.00 + OH- 8.664e-05 8.255e-05 -4.062 -4.083 -0.021 -4.10 + H+ 1.282e-10 1.226e-10 -9.892 -9.912 -0.020 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -146.710 -146.710 0.000 35.46 -C(4) 1.097e-04 - HCO3- 9.524e-05 9.086e-05 -4.021 -4.042 -0.020 24.59 - CO3-2 7.812e-06 6.471e-06 -5.107 -5.189 -0.082 -3.89 + CH4 0.000e+00 0.000e+00 -148.170 -148.169 0.000 35.46 +C(4) 3.129e-05 + HCO3- 1.775e-05 1.693e-05 -4.751 -4.771 -0.020 24.59 + CO3-2 7.817e-06 6.476e-06 -5.107 -5.189 -0.082 -3.89 CaCO3 5.561e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 6.216e-07 5.932e-07 -6.207 -6.227 -0.020 9.68 - PbCO3 3.708e-07 3.710e-07 -6.431 -6.431 0.000 (0) - CO2 1.345e-07 1.345e-07 -6.871 -6.871 0.000 34.43 - Pb(CO3)2-2 7.304e-09 6.030e-09 -8.136 -8.220 -0.083 (0) - PbHCO3+ 2.498e-10 2.381e-10 -9.602 -9.623 -0.021 (0) - (CO2)2 3.320e-16 3.321e-16 -15.479 -15.479 0.000 68.87 -Ca 6.243e-04 - Ca+2 6.180e-04 5.118e-04 -3.209 -3.291 -0.082 -18.10 + PbCO3 1.209e-07 1.210e-07 -6.917 -6.917 0.000 (0) + CaHCO3+ 3.499e-08 3.339e-08 -7.456 -7.476 -0.020 122.65 + CO2 4.666e-09 4.667e-09 -8.331 -8.331 0.000 34.43 + Pb(CO3)2-2 2.384e-09 1.968e-09 -8.623 -8.706 -0.083 (0) + PbHCO3+ 1.517e-11 1.446e-11 -10.819 -10.840 -0.021 (0) + (CO2)2 3.996e-19 3.998e-19 -18.398 -18.398 0.000 68.87 +Ca 6.238e-04 + Ca+2 6.175e-04 5.114e-04 -3.209 -3.291 -0.082 -18.10 CaCO3 5.561e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 6.216e-07 5.932e-07 -6.207 -6.227 -0.020 9.68 - CaOH+ 1.353e-07 1.290e-07 -6.869 -6.889 -0.021 (0) -Cl 1.109e-03 - Cl- 1.109e-03 1.057e-03 -2.955 -2.976 -0.021 18.09 - PbCl+ 1.457e-10 1.388e-10 -9.837 -9.857 -0.021 7.96 - HCl 2.393e-13 2.398e-13 -12.621 -12.620 0.001 (0) - PbCl2 2.325e-13 2.326e-13 -12.634 -12.633 0.000 34.97 - PbCl3- 2.049e-16 1.953e-16 -15.688 -15.709 -0.021 65.96 - PbCl4-2 1.197e-19 9.883e-20 -18.922 -19.005 -0.083 101.39 + CaOH+ 7.262e-07 6.922e-07 -6.139 -6.160 -0.021 (0) + CaHCO3+ 3.499e-08 3.339e-08 -7.456 -7.476 -0.020 122.65 +Cl 1.116e-03 + Cl- 1.116e-03 1.063e-03 -2.952 -2.973 -0.021 18.09 + PbCl+ 4.775e-11 4.551e-11 -10.321 -10.342 -0.021 7.96 + PbCl2 7.667e-14 7.671e-14 -13.115 -13.115 0.000 34.97 + HCl 4.483e-14 4.491e-14 -13.348 -13.348 0.001 (0) + PbCl3- 6.797e-17 6.479e-17 -16.168 -16.188 -0.021 65.96 + PbCl4-2 3.994e-20 3.298e-20 -19.399 -19.482 -0.083 101.39 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.207 -44.207 0.000 28.61 O(0) 2.164e-04 O2 1.082e-04 1.082e-04 -3.966 -3.966 0.000 30.40 -Pb 5.438e-07 - PbCO3 3.708e-07 3.710e-07 -6.431 -6.431 0.000 (0) - PbOH+ 1.025e-07 9.769e-08 -6.989 -7.010 -0.021 (0) - Pb(OH)2 5.769e-08 5.772e-08 -7.239 -7.239 0.000 (0) - Pb(CO3)2-2 7.304e-09 6.030e-09 -8.136 -8.220 -0.083 (0) - Pb+2 3.996e-09 3.299e-09 -8.398 -8.482 -0.083 -15.50 - Pb(OH)3- 1.056e-09 1.006e-09 -8.976 -8.997 -0.021 (0) - PbHCO3+ 2.498e-10 2.381e-10 -9.602 -9.623 -0.021 (0) - PbCl+ 1.457e-10 1.388e-10 -9.837 -9.857 -0.021 7.96 - Pb(OH)4-2 4.241e-12 3.501e-12 -11.373 -11.456 -0.083 (0) - Pb3(OH)4+2 3.050e-13 2.518e-13 -12.516 -12.599 -0.083 (0) - PbCl2 2.325e-13 2.326e-13 -12.634 -12.633 0.000 34.97 - Pb2OH+3 1.111e-14 7.215e-15 -13.954 -14.142 -0.187 (0) - PbCl3- 2.049e-16 1.953e-16 -15.688 -15.709 -0.021 65.96 - PbCl4-2 1.197e-19 9.883e-20 -18.922 -19.005 -0.083 101.39 +Pb 9.009e-07 + Pb(OH)2 5.423e-07 5.426e-07 -6.266 -6.266 0.000 (0) + PbOH+ 1.794e-07 1.710e-07 -6.746 -6.767 -0.021 (0) + PbCO3 1.209e-07 1.210e-07 -6.917 -6.917 0.000 (0) + Pb(OH)3- 5.330e-08 5.081e-08 -7.273 -7.294 -0.021 (0) + Pb(CO3)2-2 2.384e-09 1.968e-09 -8.623 -8.706 -0.083 (0) + Pb+2 1.302e-09 1.075e-09 -8.885 -8.969 -0.083 -15.50 + Pb(OH)4-2 1.150e-09 9.494e-10 -8.939 -9.023 -0.083 (0) + PbCl+ 4.775e-11 4.551e-11 -10.321 -10.342 -0.021 7.96 + PbHCO3+ 1.517e-11 1.446e-11 -10.819 -10.840 -0.021 (0) + Pb3(OH)4+2 8.782e-12 7.250e-12 -11.056 -11.140 -0.083 (0) + PbCl2 7.667e-14 7.671e-14 -13.115 -13.115 0.000 34.97 + Pb2OH+3 6.334e-15 4.115e-15 -14.198 -14.386 -0.187 (0) + PbCl3- 6.797e-17 6.479e-17 -16.168 -16.188 -0.021 65.96 + PbCl4-2 3.994e-20 3.298e-20 -19.399 -19.482 -0.083 101.39 ------------------------------Saturation indices------------------------------- @@ -6009,16 +6009,16 @@ Pb 5.438e-07 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - Cerussite -0.54 -13.67 -13.13 PbCO3 - CH4(g) -143.91 -146.71 -2.80 CH4 - CO2(g) -5.40 -6.87 -1.47 CO2 + Cerussite -1.03 -14.16 -13.13 PbCO3 + CH4(g) -145.37 -148.17 -2.80 CH4 + CO2(g) -6.86 -8.33 -1.47 CO2 H2(g) -41.11 -44.21 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite 0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -2.75 9.88 12.64 PbO + Hydrocerussite -0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -1.78 10.85 12.64 PbO O2(g) -1.07 -3.97 -2.89 O2 - Pb -35.31 11.86 47.17 Pb - Pb(OH)2 1.73 9.88 8.15 Pb(OH)2 + Pb -34.34 12.84 47.17 Pb + Pb(OH)2 2.70 10.85 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6032,10 +6032,10 @@ Using pure phase assemblage 8. Pure-phase assemblage after simulation 3. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite -1.18 -9.66 -8.48 0.000e+00 0.000e+00 +Calcite -1.30 -9.78 -8.48 0.000e+00 0.000e+00 Cerussite -1.92 -15.05 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -0.00 -5.82 -5.82 6.804e-07 6.804e-07 4.828e-18 -Litharge -0.00 12.64 12.64 3.422e-08 3.422e-08 1.659e-14 +Hydrocerussite 0.00 -5.82 -5.82 4.102e-07 4.102e-07 3.070e-21 +Litharge 0.00 12.64 12.64 2.049e-07 2.049e-07 3.761e-18 Pb 0.00 47.17 47.17 1.000e+01 1.000e+01 0.000e+00 ------------------------------Surface composition------------------------------ @@ -6043,28 +6043,28 @@ Pb 0.00 47.17 47.17 1.000e+01 1.000e+01 0.000e+00 Diffuse Double Layer Surface-Complexation Model Sura - 1.524e-13 Surface + diffuse layer charge, eq + 4.727e-17 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.822e-01 psi, V - 7.092e+00 -F*psi/RT - 1.202e+03 exp(-F*psi/RT) + -1.831e-01 psi, V + 7.127e+00 -F*psi/RT + 1.246e+03 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.490e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.724e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.535e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.772e+01 (= c_DL / c_free if z is +1). Element Moles - C 3.9053e-10 - Ca 5.0000e-04 - Cl 3.4232e-08 - H 4.3759e-07 - O 4.3872e-07 - Pb 2.3503e-07 + C 2.7976e-10 + Ca 4.9997e-04 + Cl 3.3768e-08 + H 4.9526e-07 + O 4.9608e-07 + Pb 2.9337e-07 Sura 1.000e-03 moles @@ -6077,96 +6077,96 @@ Sura Elements Molality Moles - C 1.025e-06 1.025e-10 - Ca 7.533e-04 7.532e-08 - Cl 1.036e-03 1.036e-07 - Pb 5.354e-05 5.353e-09 + C 8.082e-07 8.081e-11 + Ca 7.269e-04 7.268e-08 + Cl 1.040e-03 1.040e-07 + Pb 5.148e-05 5.148e-09 ----------------------------Description of solution---------------------------- - pH = 10.621 Charge balance - pe = -6.369 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 244 - Density (g/cm³) = 0.99713 + pH = 10.566 Charge balance + pe = -6.314 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 231 + Density (g/cm³) = 0.99712 Volume (L) = 0.00010 - Viscosity (mPa s) = 0.89078 + Viscosity (mPa s) = 0.89076 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.254e-03 + Ionic strength (mol/kgw) = 2.176e-03 Mass of water (kg) = 9.999e-05 - Total alkalinity (eq/kg) = 5.768e-04 - Total CO2 (mol/kg) = 1.025e-06 + Total alkalinity (eq/kg) = 5.151e-04 + Total CO2 (mol/kg) = 8.082e-07 Temperature (°C) = 25.00 - Electrical balance (eq) = 8.565e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.03 - Iterations = 1 (119 overall) - Total H = 1.110023e-02 - Total O = 5.550143e-03 + Electrical balance (eq) = 1.641e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 + Iterations = 1 (122 overall) + Total H = 1.110020e-02 + Total O = 5.550126e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 4.454e-04 4.225e-04 -3.351 -3.374 -0.023 -4.09 - H+ 2.516e-11 2.396e-11 -10.599 -10.621 -0.021 0.00 + OH- 3.921e-04 3.722e-04 -3.407 -3.429 -0.023 -4.09 + H+ 2.853e-11 2.719e-11 -10.545 -10.566 -0.021 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 2.387e-21 CH4 2.387e-21 2.389e-21 -20.622 -20.622 0.000 35.46 -C(4) 1.025e-06 - CO3-2 4.438e-07 3.613e-07 -6.353 -6.442 -0.089 -3.87 - CaCO3 3.695e-07 3.697e-07 -6.432 -6.432 0.000 -14.60 - HCO3- 1.943e-07 1.845e-07 -6.712 -6.734 -0.022 24.59 +C(4) 8.082e-07 + CO3-2 3.433e-07 2.804e-07 -6.464 -6.552 -0.088 -3.88 + CaCO3 2.779e-07 2.780e-07 -6.556 -6.556 0.000 -14.60 + HCO3- 1.710e-07 1.626e-07 -6.767 -6.789 -0.022 24.59 PbCO3 1.556e-08 1.557e-08 -7.808 -7.808 0.000 (0) - CaHCO3+ 1.509e-09 1.434e-09 -8.821 -8.843 -0.022 9.69 - Pb(CO3)2-2 1.743e-11 1.413e-11 -10.759 -10.850 -0.091 (0) + CaHCO3+ 3.892e-10 3.701e-10 -9.410 -9.432 -0.022 122.65 + Pb(CO3)2-2 1.348e-11 1.097e-11 -10.870 -10.960 -0.090 (0) CO2 9.937e-12 9.940e-12 -11.003 -11.003 0.000 34.43 - PbHCO3+ 3.830e-13 3.635e-13 -12.417 -12.440 -0.023 (0) + PbHCO3+ 4.344e-13 4.126e-13 -12.362 -12.384 -0.022 (0) (CO2)2 1.813e-24 1.814e-24 -23.742 -23.741 0.000 68.87 -Ca 7.533e-04 - Ca+2 7.485e-04 6.091e-04 -3.126 -3.215 -0.089 -18.09 - CaOH+ 4.447e-06 4.220e-06 -5.352 -5.375 -0.023 (0) - CaCO3 3.695e-07 3.697e-07 -6.432 -6.432 0.000 -14.60 - CaHCO3+ 1.509e-09 1.434e-09 -8.821 -8.843 -0.022 9.69 -Cl 1.036e-03 - Cl- 1.036e-03 9.829e-04 -2.985 -3.007 -0.023 18.09 - PbCl+ 1.022e-10 9.702e-11 -9.990 -10.013 -0.023 7.96 - PbCl2 1.511e-13 1.511e-13 -12.821 -12.821 0.000 34.97 - HCl 8.093e-15 8.111e-15 -14.092 -14.091 0.001 (0) - PbCl3- 1.244e-16 1.180e-16 -15.905 -15.928 -0.023 65.97 - PbCl4-2 6.847e-20 5.551e-20 -19.165 -19.256 -0.091 101.41 +Ca 7.269e-04 + Ca+2 7.228e-04 5.902e-04 -3.141 -3.229 -0.088 -18.09 + CaOH+ 3.793e-06 3.602e-06 -5.421 -5.443 -0.022 (0) + CaCO3 2.779e-07 2.780e-07 -6.556 -6.556 0.000 -14.60 + CaHCO3+ 3.892e-10 3.701e-10 -9.410 -9.432 -0.022 122.65 +Cl 1.040e-03 + Cl- 1.040e-03 9.875e-04 -2.983 -3.005 -0.023 18.09 + PbCl+ 1.322e-10 1.256e-10 -9.879 -9.901 -0.022 7.96 + PbCl2 1.965e-13 1.966e-13 -12.707 -12.707 0.000 34.97 + HCl 9.230e-15 9.250e-15 -14.035 -14.034 0.001 (0) + PbCl3- 1.623e-16 1.542e-16 -15.790 -15.812 -0.022 65.97 + PbCl4-2 8.956e-20 7.287e-20 -19.048 -19.137 -0.090 101.40 H(0) 4.451e-12 H2 2.225e-12 2.226e-12 -11.653 -11.652 0.000 28.61 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -69.075 -69.075 0.000 30.40 -Pb 5.354e-05 +Pb 5.148e-05 Pb(OH)2 3.276e-05 3.277e-05 -4.485 -4.484 0.000 (0) - Pb(OH)3- 1.655e-05 1.571e-05 -4.781 -4.804 -0.023 (0) - PbOH+ 2.127e-06 2.018e-06 -5.672 -5.695 -0.023 (0) - Pb(OH)4-2 1.853e-06 1.502e-06 -5.732 -5.823 -0.091 (0) - Pb3(OH)4+2 7.526e-08 6.102e-08 -7.123 -7.215 -0.091 (0) + Pb(OH)3- 1.457e-05 1.384e-05 -4.837 -4.859 -0.022 (0) + PbOH+ 2.412e-06 2.291e-06 -5.618 -5.640 -0.022 (0) + Pb(OH)4-2 1.433e-06 1.166e-06 -5.844 -5.933 -0.090 (0) + Pb3(OH)4+2 9.663e-08 7.862e-08 -7.015 -7.104 -0.090 (0) PbCO3 1.556e-08 1.557e-08 -7.808 -7.808 0.000 (0) - Pb+2 3.058e-09 2.480e-09 -8.515 -8.606 -0.091 -15.49 - PbCl+ 1.022e-10 9.702e-11 -9.990 -10.013 -0.023 7.96 - Pb(CO3)2-2 1.743e-11 1.413e-11 -10.759 -10.850 -0.091 (0) - PbHCO3+ 3.830e-13 3.635e-13 -12.417 -12.440 -0.023 (0) - Pb2OH+3 1.796e-13 1.120e-13 -12.746 -12.951 -0.205 (0) - PbCl2 1.511e-13 1.511e-13 -12.821 -12.821 0.000 34.97 - PbCl3- 1.244e-16 1.180e-16 -15.905 -15.928 -0.023 65.97 - PbCl4-2 6.847e-20 5.551e-20 -19.165 -19.256 -0.091 101.41 + Pb+2 3.927e-09 3.195e-09 -8.406 -8.496 -0.090 -15.49 + PbCl+ 1.322e-10 1.256e-10 -9.879 -9.901 -0.022 7.96 + Pb(CO3)2-2 1.348e-11 1.097e-11 -10.870 -10.960 -0.090 (0) + PbHCO3+ 4.344e-13 4.126e-13 -12.362 -12.384 -0.022 (0) + Pb2OH+3 2.606e-13 1.638e-13 -12.584 -12.786 -0.202 (0) + PbCl2 1.965e-13 1.966e-13 -12.707 -12.707 0.000 34.97 + PbCl3- 1.623e-16 1.542e-16 -15.790 -15.812 -0.022 65.97 + PbCl4-2 8.956e-20 7.287e-20 -19.048 -19.137 -0.090 101.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Aragonite -1.32 -9.66 -8.34 CaCO3 - Calcite -1.18 -9.66 -8.48 CaCO3 + Aragonite -1.45 -9.78 -8.34 CaCO3 + Calcite -1.30 -9.78 -8.48 CaCO3 Cerussite -1.92 -15.05 -13.13 PbCO3 CH4(g) -17.82 -20.62 -2.80 CH4 CO2(g) -9.53 -11.00 -1.47 CO2 H2(g) -8.55 -11.65 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite -0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -0.00 12.64 12.64 PbO + Hydrocerussite 0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge 0.00 12.64 12.64 PbO O2(g) -66.18 -69.08 -2.89 O2 Pb 0.00 47.17 47.17 Pb Pb(OH)2 4.49 12.64 8.15 Pb(OH)2 @@ -6182,92 +6182,92 @@ Using pure phase assemblage 9. Pure-phase assemblage after simulation 3. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 5.636e-08 5.636e-08 -7.374e-19 -Cerussite -1.49 -14.62 -13.13 0.000e+00 0.000e+00 -Hydrocerussite 0.00 -5.82 -5.82 6.728e-08 6.728e-08 1.137e-18 -Litharge -0.86 11.78 12.64 0.000e+00 0.000e+00 -Pb 0.00 47.17 47.17 1.000e+01 1.000e+01 0.000e+00 +Calcite 0.00 -8.48 -8.48 4.798e-08 4.798e-08 2.980e-19 +Cerussite -1.44 -14.57 -13.13 0.000e+00 0.000e+00 +Hydrocerussite 0.00 -5.82 -5.82 8.028e-08 8.028e-08 -4.629e-19 +Litharge -0.95 11.69 12.64 0.000e+00 0.000e+00 +Pb -0.00 47.17 47.17 1.000e+01 1.000e+01 0.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.562e-05 1.562e-09 - Ca 7.574e-04 7.574e-08 - Cl 1.087e-03 1.087e-07 - Pb 7.178e-06 7.178e-10 + C 1.645e-05 1.645e-09 + Ca 7.300e-04 7.300e-08 + Cl 1.086e-03 1.086e-07 + Pb 5.576e-06 5.576e-10 ----------------------------Description of solution---------------------------- - pH = 10.567 Charge balance - pe = -6.744 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 238 - Density (g/cm³) = 0.99712 + pH = 10.504 Charge balance + pe = -6.728 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 225 + Density (g/cm³) = 0.99711 Volume (L) = 0.00010 - Viscosity (mPa s) = 0.89079 + Viscosity (mPa s) = 0.89077 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.255e-03 + Ionic strength (mol/kgw) = 2.174e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 4.422e-04 - Total CO2 (mol/kg) = 1.562e-05 + Total alkalinity (eq/kg) = 3.850e-04 + Total CO2 (mol/kg) = 1.645e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = -4.590e-16 + Electrical balance (eq) = -3.772e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 1 (120 overall) + Iterations = 1 (123 overall) Total H = 1.110139e-02 - Total O = 5.550721e-03 + Total O = 5.550716e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 3.940e-04 3.737e-04 -3.405 -3.428 -0.023 -4.09 - H+ 2.844e-11 2.709e-11 -10.546 -10.567 -0.021 0.00 + OH- 3.404e-04 3.232e-04 -3.468 -3.491 -0.023 -4.09 + H+ 3.286e-11 3.132e-11 -10.483 -10.504 -0.021 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -C(-4) 1.224e-16 - CH4 1.224e-16 1.225e-16 -15.912 -15.912 0.000 35.46 -C(4) 1.562e-05 - CO3-2 6.684e-06 5.441e-06 -5.175 -5.264 -0.089 -3.87 +C(-4) 4.008e-16 + CH4 4.008e-16 4.010e-16 -15.397 -15.397 0.000 35.46 +C(4) 1.645e-05 + CO3-2 6.885e-06 5.624e-06 -5.162 -5.250 -0.088 -3.88 CaCO3 5.560e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - HCO3- 3.308e-06 3.143e-06 -5.480 -5.503 -0.022 24.59 - PbCO3 4.170e-08 4.173e-08 -7.380 -7.380 0.000 (0) - CaHCO3+ 2.568e-08 2.440e-08 -7.590 -7.613 -0.022 9.69 - Pb(CO3)2-2 7.034e-10 5.703e-10 -9.153 -9.244 -0.091 (0) - CO2 1.913e-10 1.914e-10 -9.718 -9.718 0.000 34.43 - PbHCO3+ 1.161e-12 1.102e-12 -11.935 -11.958 -0.023 (0) - (CO2)2 6.720e-22 6.723e-22 -21.173 -21.172 0.000 68.87 -Ca 7.574e-04 - Ca+2 7.479e-04 6.086e-04 -3.126 -3.216 -0.089 -18.09 + HCO3- 3.951e-06 3.756e-06 -5.403 -5.425 -0.022 24.59 + PbCO3 4.645e-08 4.648e-08 -7.333 -7.333 0.000 (0) + CaHCO3+ 8.970e-09 8.531e-09 -8.047 -8.069 -0.022 122.65 + Pb(CO3)2-2 8.069e-10 6.565e-10 -9.093 -9.183 -0.090 (0) + CO2 2.644e-10 2.645e-10 -9.578 -9.578 0.000 34.43 + PbHCO3+ 1.494e-12 1.419e-12 -11.826 -11.848 -0.022 (0) + (CO2)2 1.283e-21 1.284e-21 -20.892 -20.891 0.000 68.87 +Ca 7.300e-04 + Ca+2 7.211e-04 5.889e-04 -3.142 -3.230 -0.088 -18.09 CaCO3 5.560e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 3.930e-06 3.729e-06 -5.406 -5.428 -0.023 (0) - CaHCO3+ 2.568e-08 2.440e-08 -7.590 -7.613 -0.022 9.69 -Cl 1.087e-03 - Cl- 1.087e-03 1.031e-03 -2.964 -2.987 -0.023 18.09 - PbCl+ 1.909e-11 1.812e-11 -10.719 -10.742 -0.023 7.96 - PbCl2 2.959e-14 2.961e-14 -13.529 -13.529 0.000 34.97 - HCl 9.600e-15 9.622e-15 -14.018 -14.017 0.001 (0) - PbCl3- 2.556e-17 2.425e-17 -16.592 -16.615 -0.023 65.97 - PbCl4-2 1.476e-20 1.197e-20 -19.831 -19.922 -0.091 101.41 -H(0) 3.197e-11 - H2 1.599e-11 1.599e-11 -10.796 -10.796 0.000 28.61 + CaOH+ 3.285e-06 3.120e-06 -5.483 -5.506 -0.022 (0) + CaHCO3+ 8.970e-09 8.531e-09 -8.047 -8.069 -0.022 122.65 +Cl 1.086e-03 + Cl- 1.086e-03 1.031e-03 -2.964 -2.987 -0.022 18.09 + PbCl+ 2.056e-11 1.952e-11 -10.687 -10.709 -0.022 7.96 + PbCl2 3.190e-14 3.191e-14 -13.496 -13.496 0.000 34.97 + HCl 1.110e-14 1.113e-14 -13.955 -13.954 0.001 (0) + PbCl3- 2.752e-17 2.614e-17 -16.560 -16.583 -0.022 65.97 + PbCl4-2 1.586e-20 1.290e-20 -19.800 -19.889 -0.090 101.40 +H(0) 3.967e-11 + H2 1.983e-11 1.984e-11 -10.703 -10.702 0.000 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -70.788 -70.788 0.000 30.40 -Pb 7.178e-06 - Pb(OH)2 4.560e-06 4.562e-06 -5.341 -5.341 0.000 (0) - Pb(OH)3- 2.038e-06 1.934e-06 -5.691 -5.714 -0.023 (0) - PbOH+ 3.348e-07 3.177e-07 -6.475 -6.498 -0.023 (0) - Pb(OH)4-2 2.017e-07 1.636e-07 -6.695 -6.786 -0.091 (0) - PbCO3 4.170e-08 4.173e-08 -7.380 -7.380 0.000 (0) - Pb(CO3)2-2 7.034e-10 5.703e-10 -9.153 -9.244 -0.091 (0) - Pb+2 5.443e-10 4.413e-10 -9.264 -9.355 -0.091 -15.49 - Pb3(OH)4+2 2.595e-10 2.104e-10 -9.586 -9.677 -0.091 (0) - PbCl+ 1.909e-11 1.812e-11 -10.719 -10.742 -0.023 7.96 - PbHCO3+ 1.161e-12 1.102e-12 -11.935 -11.958 -0.023 (0) - PbCl2 2.959e-14 2.961e-14 -13.529 -13.529 0.000 34.97 - Pb2OH+3 5.031e-15 3.138e-15 -14.298 -14.503 -0.205 (0) - PbCl3- 2.556e-17 2.425e-17 -16.592 -16.615 -0.023 65.97 - PbCl4-2 1.476e-20 1.197e-20 -19.831 -19.922 -0.091 101.41 + O2 0.000e+00 0.000e+00 -70.975 -70.975 0.000 30.40 +Pb 5.576e-06 + Pb(OH)2 3.676e-06 3.677e-06 -5.435 -5.434 0.000 (0) + Pb(OH)3- 1.419e-06 1.348e-06 -5.848 -5.870 -0.022 (0) + PbOH+ 3.117e-07 2.961e-07 -6.506 -6.529 -0.022 (0) + Pb(OH)4-2 1.212e-07 9.860e-08 -6.917 -7.006 -0.090 (0) + PbCO3 4.645e-08 4.648e-08 -7.333 -7.333 0.000 (0) + Pb(CO3)2-2 8.069e-10 6.565e-10 -9.093 -9.183 -0.090 (0) + Pb+2 5.845e-10 4.756e-10 -9.233 -9.323 -0.090 -15.49 + Pb3(OH)4+2 1.811e-10 1.473e-10 -9.742 -9.832 -0.090 (0) + PbCl+ 2.056e-11 1.952e-11 -10.687 -10.709 -0.022 7.96 + PbHCO3+ 1.494e-12 1.419e-12 -11.826 -11.848 -0.022 (0) + PbCl2 3.190e-14 3.191e-14 -13.496 -13.496 0.000 34.97 + Pb2OH+3 5.013e-15 3.152e-15 -14.300 -14.501 -0.201 (0) + PbCl3- 2.752e-17 2.614e-17 -16.560 -16.583 -0.022 65.97 + PbCl4-2 1.586e-20 1.290e-20 -19.800 -19.889 -0.090 101.40 ------------------------------Saturation indices------------------------------- @@ -6275,16 +6275,16 @@ Pb 7.178e-06 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - Cerussite -1.49 -14.62 -13.13 PbCO3 - CH4(g) -13.11 -15.91 -2.80 CH4 - CO2(g) -8.25 -9.72 -1.47 CO2 - H2(g) -7.69 -10.80 -3.10 H2 + Cerussite -1.44 -14.57 -13.13 PbCO3 + CH4(g) -12.59 -15.40 -2.80 CH4 + CO2(g) -8.11 -9.58 -1.47 CO2 + H2(g) -7.60 -10.70 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Hydrocerussite 0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -0.86 11.78 12.64 PbO - O2(g) -67.90 -70.79 -2.89 O2 - Pb 0.00 47.17 47.17 Pb - Pb(OH)2 3.63 11.78 8.15 Pb(OH)2 + Litharge -0.95 11.69 12.64 PbO + O2(g) -68.08 -70.98 -2.89 O2 + Pb -0.00 47.17 47.17 Pb + Pb(OH)2 3.54 11.69 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6297,92 +6297,92 @@ Using pure phase assemblage 10. Pure-phase assemblage after simulation 3. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 5.706e-08 5.706e-08 5.562e-20 -Cerussite -1.35 -14.48 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -0.00 -5.82 -5.82 5.391e-08 5.391e-08 -8.879e-20 -Litharge -1.13 11.50 12.64 0.000e+00 0.000e+00 -Pb 0.00 47.17 47.17 1.000e+01 1.000e+01 0.000e+00 +Calcite 0.00 -8.48 -8.48 5.633e-08 5.633e-08 -3.478e-19 +Cerussite -1.29 -14.42 -13.13 0.000e+00 0.000e+00 +Hydrocerussite -0.00 -5.82 -5.82 5.424e-08 5.424e-08 5.702e-19 +Litharge -1.26 11.38 12.64 0.000e+00 0.000e+00 +Pb -0.00 47.17 47.17 1.000e+01 1.000e+01 0.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.949e-05 1.949e-09 - Ca 6.118e-04 6.118e-08 - Cl 9.208e-04 9.208e-08 - Pb 3.497e-06 3.497e-10 + C 2.121e-05 2.121e-09 + Ca 5.919e-04 5.919e-08 + Cl 9.285e-04 9.285e-08 + Pb 2.576e-06 2.576e-10 ----------------------------Description of solution---------------------------- - pH = 10.401 Charge balance - pe = -6.717 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 187 + pH = 10.313 Charge balance + pe = -6.692 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 176 Density (g/cm³) = 0.99710 Volume (L) = 0.00010 - Viscosity (mPa s) = 0.89069 + Viscosity (mPa s) = 0.89068 Activity of water = 1.000 - Ionic strength (mol/kgw) = 1.823e-03 + Ionic strength (mol/kgw) = 1.764e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 3.098e-04 - Total CO2 (mol/kg) = 1.949e-05 + Total alkalinity (eq/kg) = 2.604e-04 + Total CO2 (mol/kg) = 2.121e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = -9.235e-16 + Electrical balance (eq) = -8.270e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 1 (121 overall) - Total H = 1.110135e-02 - Total O = 5.550693e-03 + Iterations = 1 (124 overall) + Total H = 1.110134e-02 + Total O = 5.550688e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.671e-04 2.547e-04 -3.573 -3.594 -0.021 -4.10 - H+ 4.155e-11 3.974e-11 -10.381 -10.401 -0.019 0.00 + OH- 2.183e-04 2.083e-04 -3.661 -3.681 -0.020 -4.10 + H+ 5.077e-11 4.859e-11 -10.294 -10.313 -0.019 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -C(-4) 4.153e-15 - CH4 4.153e-15 4.154e-15 -14.382 -14.381 0.000 35.46 -C(4) 1.949e-05 - CO3-2 7.962e-06 6.608e-06 -5.099 -5.180 -0.081 -3.89 - HCO3- 5.867e-06 5.600e-06 -5.232 -5.252 -0.020 24.59 +C(-4) 2.025e-14 + CH4 2.025e-14 2.026e-14 -13.694 -13.693 0.000 35.46 +C(4) 2.121e-05 + CO3-2 8.181e-06 6.809e-06 -5.087 -5.167 -0.080 -3.89 + HCO3- 7.387e-06 7.055e-06 -5.132 -5.151 -0.020 24.59 CaCO3 5.561e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - PbCO3 5.746e-08 5.748e-08 -7.241 -7.240 0.000 (0) - CaHCO3+ 3.750e-08 3.580e-08 -7.426 -7.446 -0.020 9.68 - Pb(CO3)2-2 1.154e-09 9.541e-10 -8.938 -9.020 -0.082 (0) - CO2 5.002e-10 5.004e-10 -9.301 -9.301 0.000 34.43 - PbHCO3+ 2.335e-12 2.227e-12 -11.632 -11.652 -0.021 (0) - (CO2)2 4.594e-21 4.596e-21 -20.338 -20.338 0.000 68.87 -Ca 6.118e-04 - Ca+2 6.040e-04 5.011e-04 -3.219 -3.300 -0.081 -18.10 + PbCO3 6.636e-08 6.639e-08 -7.178 -7.178 0.000 (0) + CaHCO3+ 1.385e-08 1.324e-08 -7.858 -7.878 -0.020 122.65 + Pb(CO3)2-2 1.369e-09 1.135e-09 -8.864 -8.945 -0.081 (0) + CO2 7.707e-10 7.709e-10 -9.113 -9.113 0.000 34.43 + PbHCO3+ 3.295e-12 3.144e-12 -11.482 -11.502 -0.020 (0) + (CO2)2 1.090e-20 1.091e-20 -19.962 -19.962 0.000 68.87 +Ca 5.919e-04 + Ca+2 5.845e-04 4.864e-04 -3.233 -3.313 -0.080 -18.11 CaCO3 5.561e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 2.194e-06 2.093e-06 -5.659 -5.679 -0.021 (0) - CaHCO3+ 3.750e-08 3.580e-08 -7.426 -7.446 -0.020 9.68 -Cl 9.208e-04 - Cl- 9.208e-04 8.779e-04 -3.036 -3.057 -0.021 18.08 - PbCl+ 1.835e-11 1.750e-11 -10.736 -10.757 -0.021 7.96 - PbCl2 2.433e-14 2.434e-14 -13.614 -13.614 0.000 34.97 - HCl 1.200e-14 1.202e-14 -13.921 -13.920 0.001 (0) - PbCl3- 1.780e-17 1.698e-17 -16.750 -16.770 -0.021 65.96 - PbCl4-2 8.625e-21 7.134e-21 -20.064 -20.147 -0.082 101.39 -H(0) 6.068e-11 - H2 3.034e-11 3.035e-11 -10.518 -10.518 0.000 28.61 + CaOH+ 1.740e-06 1.661e-06 -5.759 -5.780 -0.020 (0) + CaHCO3+ 1.385e-08 1.324e-08 -7.858 -7.878 -0.020 122.65 +Cl 9.285e-04 + Cl- 9.285e-04 8.860e-04 -3.032 -3.053 -0.020 18.08 + PbCl+ 2.074e-11 1.979e-11 -10.683 -10.704 -0.020 7.96 + PbCl2 2.778e-14 2.779e-14 -13.556 -13.556 0.000 34.97 + HCl 1.481e-14 1.483e-14 -13.830 -13.829 0.001 (0) + PbCl3- 2.049e-17 1.955e-17 -16.688 -16.709 -0.020 65.96 + PbCl4-2 9.996e-21 8.292e-21 -20.000 -20.081 -0.081 101.39 +H(0) 8.095e-11 + H2 4.047e-11 4.049e-11 -10.393 -10.393 0.000 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -71.345 -71.344 0.000 30.40 -Pb 3.497e-06 - Pb(OH)2 2.403e-06 2.404e-06 -5.619 -5.619 0.000 (0) - Pb(OH)3- 7.282e-07 6.945e-07 -6.138 -6.158 -0.021 (0) - PbOH+ 2.575e-07 2.456e-07 -6.589 -6.610 -0.021 (0) - PbCO3 5.746e-08 5.748e-08 -7.241 -7.240 0.000 (0) - Pb(OH)4-2 4.840e-08 4.003e-08 -7.315 -7.398 -0.082 (0) - Pb(CO3)2-2 1.154e-09 9.541e-10 -8.938 -9.020 -0.082 (0) - Pb+2 6.052e-10 5.006e-10 -9.218 -9.301 -0.082 -15.51 - Pb3(OH)4+2 8.012e-11 6.627e-11 -10.096 -10.179 -0.082 (0) - PbCl+ 1.835e-11 1.750e-11 -10.736 -10.757 -0.021 7.96 - PbHCO3+ 2.335e-12 2.227e-12 -11.632 -11.652 -0.021 (0) - PbCl2 2.433e-14 2.434e-14 -13.614 -13.614 0.000 34.97 - Pb2OH+3 4.218e-15 2.752e-15 -14.375 -14.560 -0.185 (0) - PbCl3- 1.780e-17 1.698e-17 -16.750 -16.770 -0.021 65.96 - PbCl4-2 8.625e-21 7.134e-21 -20.064 -20.147 -0.082 101.39 + O2 0.000e+00 0.000e+00 -71.595 -71.595 0.000 30.40 +Pb 2.576e-06 + Pb(OH)2 1.802e-06 1.802e-06 -5.744 -5.744 0.000 (0) + Pb(OH)3- 4.462e-07 4.258e-07 -6.350 -6.371 -0.020 (0) + PbOH+ 2.359e-07 2.251e-07 -6.627 -6.648 -0.020 (0) + PbCO3 6.636e-08 6.639e-08 -7.178 -7.178 0.000 (0) + Pb(OH)4-2 2.420e-08 2.007e-08 -7.616 -7.697 -0.081 (0) + Pb(CO3)2-2 1.369e-09 1.135e-09 -8.864 -8.945 -0.081 (0) + Pb+2 6.763e-10 5.611e-10 -9.170 -9.251 -0.081 -15.51 + Pb3(OH)4+2 5.032e-11 4.175e-11 -10.298 -10.379 -0.081 (0) + PbCl+ 2.074e-11 1.979e-11 -10.683 -10.704 -0.020 7.96 + PbHCO3+ 3.295e-12 3.144e-12 -11.482 -11.502 -0.020 (0) + PbCl2 2.778e-14 2.779e-14 -13.556 -13.556 0.000 34.97 + Pb2OH+3 4.305e-15 2.828e-15 -14.366 -14.549 -0.183 (0) + PbCl3- 2.049e-17 1.955e-17 -16.688 -16.709 -0.020 65.96 + PbCl4-2 9.996e-21 8.292e-21 -20.000 -20.081 -0.081 101.39 ------------------------------Saturation indices------------------------------- @@ -6390,16 +6390,16 @@ Pb 3.497e-06 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - Cerussite -1.35 -14.48 -13.13 PbCO3 - CH4(g) -11.58 -14.38 -2.80 CH4 - CO2(g) -7.83 -9.30 -1.47 CO2 - H2(g) -7.42 -10.52 -3.10 H2 + Cerussite -1.29 -14.42 -13.13 PbCO3 + CH4(g) -10.89 -13.69 -2.80 CH4 + CO2(g) -7.64 -9.11 -1.47 CO2 + H2(g) -7.29 -10.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Hydrocerussite -0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -1.13 11.50 12.64 PbO - O2(g) -68.45 -71.34 -2.89 O2 - Pb 0.00 47.17 47.17 Pb - Pb(OH)2 3.35 11.50 8.15 Pb(OH)2 + Litharge -1.26 11.38 12.64 PbO + O2(g) -68.70 -71.59 -2.89 O2 + Pb -0.00 47.17 47.17 Pb + Pb(OH)2 3.23 11.38 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6417,24 +6417,24 @@ Using solution 0. Solution after simulation 4. Elements Molality Moles C 1.000e-03 1.000e-07 - Ca 9.959e-04 9.959e-08 + Ca 9.957e-04 9.957e-08 Cl 1.000e-03 1.000e-07 ----------------------------Description of solution---------------------------- - pH = 8.002 Charge balance - pe = 12.620 Adjusted to redox equilibrium + pH = 7.997 Charge balance + pe = 12.625 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 222 Density (g/cm³) = 0.99715 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89160 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.957e-03 + Ionic strength (mol/kgw) = 2.970e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 9.918e-04 + Total alkalinity (eq/kg) = 9.914e-04 Total CO2 (mol/kg) = 1.000e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = -2.198e-20 + Electrical balance (eq) = -2.241e-20 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 0 Total H = 1.110134e-02 @@ -6445,29 +6445,29 @@ Using solution 0. Solution after simulation 4. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.080e-06 1.017e-06 -5.967 -5.993 -0.026 -4.08 - H+ 1.052e-08 9.954e-09 -7.978 -8.002 -0.024 0.00 + OH- 1.067e-06 1.004e-06 -5.972 -5.998 -0.026 -4.08 + H+ 1.065e-08 1.008e-08 -7.973 -7.997 -0.024 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.279 -145.278 0.000 35.46 + CH4 0.000e+00 0.000e+00 -145.270 -145.270 0.000 35.46 C(4) 1.000e-03 - HCO3- 9.593e-04 9.050e-04 -3.018 -3.043 -0.025 24.60 - CO2 2.025e-05 2.026e-05 -4.694 -4.693 0.000 34.43 - CaHCO3+ 9.500e-06 8.968e-06 -5.022 -5.047 -0.025 9.69 + HCO3- 9.655e-04 9.108e-04 -3.015 -3.041 -0.025 24.60 + CO2 2.063e-05 2.064e-05 -4.685 -4.685 0.000 34.43 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CO3-2 5.383e-06 4.264e-06 -5.269 -5.370 -0.101 -3.85 - (CO2)2 7.526e-12 7.531e-12 -11.123 -11.123 0.000 68.87 -Ca 9.959e-04 - Ca+2 9.808e-04 7.767e-04 -3.008 -3.110 -0.101 -18.07 - CaHCO3+ 9.500e-06 8.968e-06 -5.022 -5.047 -0.025 9.69 + CO3-2 5.353e-06 4.238e-06 -5.271 -5.373 -0.101 -3.85 + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + (CO2)2 7.814e-12 7.819e-12 -11.107 -11.107 0.000 68.87 +Ca 9.957e-04 + Ca+2 9.872e-04 7.814e-04 -3.006 -3.107 -0.102 -18.07 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.374e-08 1.295e-08 -7.862 -7.888 -0.026 (0) + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + CaOH+ 1.366e-08 1.287e-08 -7.865 -7.891 -0.026 (0) Cl 1.000e-03 - Cl- 1.000e-03 9.419e-04 -3.000 -3.026 -0.026 18.10 - HCl 3.220e-12 3.230e-12 -11.492 -11.491 0.001 (0) + Cl- 1.000e-03 9.418e-04 -3.000 -3.026 -0.026 18.10 + HCl 3.260e-12 3.270e-12 -11.487 -11.485 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 -O(0) 5.109e-04 +O(0) 5.108e-04 O2 2.554e-04 2.556e-04 -3.593 -3.592 0.000 30.40 ------------------------------Saturation indices------------------------------- @@ -6476,8 +6476,8 @@ O(0) 5.109e-04 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -142.48 -145.28 -2.80 CH4 - CO2(g) -3.23 -4.69 -1.47 CO2 + CH4(g) -142.47 -145.27 -2.80 CH4 + CO2(g) -3.22 -4.69 -1.47 CO2 H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O O2(g) -0.70 -3.59 -2.89 O2 @@ -6500,22 +6500,22 @@ Mixture 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite -0.03 -8.51 -8.48 4.507e-12 -4.507e-12 -Cerussite -1.45 -14.58 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -1.61 -7.43 -5.82 0.000e+00 0.000e+00 -Litharge -5.75 6.89 12.64 0.000e+00 0.000e+00 +Calcite -0.04 -8.52 -8.48 6.965e-13 -6.965e-13 +Cerussite -1.39 -14.52 -13.13 0.000e+00 0.000e+00 +Hydrocerussite -1.55 -7.37 -5.82 0.000e+00 0.000e+00 +Litharge -5.69 6.94 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - -4.009e-16 Surface + diffuse layer charge, eq + 3.109e-16 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² -1.765e-01 psi, V - 6.868e+00 -F*psi/RT - 9.614e+02 exp(-F*psi/RT) + 6.870e+00 -F*psi/RT + 9.630e+02 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g @@ -6526,12 +6526,12 @@ Sura Boltzmann factor, exp(-psi_DL * F / RT) = 2.436e+01 (= c_DL / c_free if z is +1). Element Moles - C 2.2748e-07 - Ca 5.0013e-04 - Cl 3.7604e-08 - H 2.0869e-07 - O 1.0973e-06 - Pb 5.0613e-10 + C 1.0352e-07 + Ca 5.0007e-04 + Cl 3.7702e-08 + H 8.4796e-08 + O 7.2542e-07 + Pb 5.8746e-10 Sura 1.000e-03 moles @@ -6544,99 +6544,99 @@ Sura Elements Molality Moles - C 8.834e-04 8.834e-08 - Ca 9.494e-04 9.494e-08 - Cl 1.018e-03 1.018e-07 - Pb 4.872e-08 4.872e-12 + C 8.715e-04 8.715e-08 + Ca 9.436e-04 9.436e-08 + Cl 1.021e-03 1.021e-07 + Pb 5.584e-08 5.584e-12 ----------------------------Description of solution---------------------------- - pH = 8.044 Charge balance - pe = 12.571 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 214 + pH = 8.040 Charge balance + pe = 12.574 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 213 Density (g/cm³) = 0.99715 Volume (L) = 0.00010 - Viscosity (mPa s) = 0.89152 + Viscosity (mPa s) = 0.89151 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.821e-03 + Ionic strength (mol/kgw) = 2.816e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 8.787e-04 - Total CO2 (mol/kg) = 8.834e-04 + Total alkalinity (eq/kg) = 8.667e-04 + Total CO2 (mol/kg) = 8.715e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.486e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 + Electrical balance (eq) = 1.213e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 1 (15 overall) Total H = 1.110131e-02 - Total O = 5.550926e-03 + Total O = 5.550919e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.187e-06 1.119e-06 -5.926 -5.951 -0.026 -4.09 - H+ 9.546e-09 9.045e-09 -8.020 -8.044 -0.023 0.00 + OH- 1.178e-06 1.111e-06 -5.929 -5.954 -0.026 -4.09 + H+ 9.617e-09 9.113e-09 -8.017 -8.040 -0.023 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -145.313 -145.313 0.000 35.46 -C(4) 8.834e-04 - HCO3- 8.485e-04 8.015e-04 -3.071 -3.096 -0.025 24.60 - CO2 1.629e-05 1.630e-05 -4.788 -4.788 0.000 34.43 - CaHCO3+ 8.061e-06 7.619e-06 -5.094 -5.118 -0.025 9.69 - CO3-2 5.220e-06 4.156e-06 -5.282 -5.381 -0.099 -3.85 - CaCO3 5.198e-06 5.201e-06 -5.284 -5.284 0.000 -14.60 - PbCO3 4.538e-08 4.541e-08 -7.343 -7.343 0.000 (0) - Pb(CO3)2-2 5.983e-10 4.740e-10 -9.223 -9.324 -0.101 (0) - PbHCO3+ 4.243e-10 4.003e-10 -9.372 -9.398 -0.025 (0) - (CO2)2 4.875e-12 4.878e-12 -11.312 -11.312 0.000 68.87 -Ca 9.494e-04 - Ca+2 9.362e-04 7.450e-04 -3.029 -3.128 -0.099 -18.07 - CaHCO3+ 8.061e-06 7.619e-06 -5.094 -5.118 -0.025 9.69 - CaCO3 5.198e-06 5.201e-06 -5.284 -5.284 0.000 -14.60 - CaOH+ 1.449e-08 1.367e-08 -7.839 -7.864 -0.025 (0) -Cl 1.018e-03 - Cl- 1.018e-03 9.599e-04 -2.992 -3.018 -0.025 18.09 - PbCl+ 2.547e-11 2.403e-11 -10.594 -10.619 -0.025 7.97 - HCl 2.983e-12 2.991e-12 -11.525 -11.524 0.001 (0) - PbCl2 3.653e-14 3.656e-14 -13.437 -13.437 0.000 34.97 - PbCl3- 2.954e-17 2.787e-17 -16.530 -16.555 -0.025 65.97 - PbCl4-2 1.616e-20 1.281e-20 -19.791 -19.893 -0.101 101.43 +C(4) 8.715e-04 + HCO3- 8.425e-04 7.958e-04 -3.074 -3.099 -0.025 24.60 + CO2 1.630e-05 1.631e-05 -4.788 -4.788 0.000 34.43 + CO3-2 5.143e-06 4.095e-06 -5.289 -5.388 -0.099 -3.85 + CaCO3 5.123e-06 5.126e-06 -5.291 -5.290 0.000 -14.60 + CaHCO3+ 2.420e-06 2.287e-06 -5.616 -5.641 -0.025 122.65 + PbCO3 5.200e-08 5.203e-08 -7.284 -7.284 0.000 (0) + Pb(CO3)2-2 6.755e-10 5.353e-10 -9.170 -9.271 -0.101 (0) + PbHCO3+ 4.898e-10 4.622e-10 -9.310 -9.335 -0.025 (0) + (CO2)2 4.877e-12 4.881e-12 -11.312 -11.312 0.000 68.87 +Ca 9.436e-04 + Ca+2 9.361e-04 7.451e-04 -3.029 -3.128 -0.099 -18.07 + CaCO3 5.123e-06 5.126e-06 -5.291 -5.290 0.000 -14.60 + CaHCO3+ 2.420e-06 2.287e-06 -5.616 -5.641 -0.025 122.65 + CaOH+ 1.438e-08 1.357e-08 -7.842 -7.867 -0.025 (0) +Cl 1.021e-03 + Cl- 1.021e-03 9.625e-04 -2.991 -3.017 -0.025 18.09 + PbCl+ 2.969e-11 2.802e-11 -10.527 -10.553 -0.025 7.97 + HCl 3.013e-12 3.022e-12 -11.521 -11.520 0.001 (0) + PbCl2 4.271e-14 4.274e-14 -13.369 -13.369 0.000 34.97 + PbCl3- 3.463e-17 3.268e-17 -16.460 -16.486 -0.025 65.97 + PbCl4-2 1.900e-20 1.505e-20 -19.721 -19.822 -0.101 101.43 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.379 -44.379 0.000 28.61 O(0) 4.768e-04 O2 2.384e-04 2.386e-04 -3.623 -3.622 0.000 30.40 -Pb 4.872e-08 - PbCO3 4.538e-08 4.541e-08 -7.343 -7.343 0.000 (0) - PbOH+ 1.437e-09 1.355e-09 -8.843 -8.868 -0.025 (0) - Pb+2 7.937e-10 6.288e-10 -9.100 -9.201 -0.101 -15.47 - Pb(CO3)2-2 5.983e-10 4.740e-10 -9.223 -9.324 -0.101 (0) - PbHCO3+ 4.243e-10 4.003e-10 -9.372 -9.398 -0.025 (0) - Pb(OH)2 5.825e-11 5.829e-11 -10.235 -10.234 0.000 (0) - PbCl+ 2.547e-11 2.403e-11 -10.594 -10.619 -0.025 7.97 - Pb(OH)3- 7.843e-14 7.399e-14 -13.106 -13.131 -0.025 (0) - PbCl2 3.653e-14 3.656e-14 -13.437 -13.437 0.000 34.97 - Pb2OH+3 3.222e-17 1.908e-17 -16.492 -16.719 -0.228 (0) - PbCl3- 2.954e-17 2.787e-17 -16.530 -16.555 -0.025 65.97 - Pb(OH)4-2 2.365e-17 1.874e-17 -16.626 -16.727 -0.101 (0) - Pb3(OH)4+2 6.179e-20 4.895e-20 -19.209 -19.310 -0.101 (0) - PbCl4-2 1.616e-20 1.281e-20 -19.791 -19.893 -0.101 101.43 +Pb 5.584e-08 + PbCO3 5.200e-08 5.203e-08 -7.284 -7.284 0.000 (0) + PbOH+ 1.658e-09 1.564e-09 -8.780 -8.806 -0.025 (0) + Pb+2 9.227e-10 7.311e-10 -9.035 -9.136 -0.101 -15.47 + Pb(CO3)2-2 6.755e-10 5.353e-10 -9.170 -9.271 -0.101 (0) + PbHCO3+ 4.898e-10 4.622e-10 -9.310 -9.335 -0.025 (0) + Pb(OH)2 6.673e-11 6.677e-11 -10.176 -10.175 0.000 (0) + PbCl+ 2.969e-11 2.802e-11 -10.527 -10.553 -0.025 7.97 + Pb(OH)3- 8.917e-14 8.413e-14 -13.050 -13.075 -0.025 (0) + PbCl2 4.271e-14 4.274e-14 -13.369 -13.369 0.000 34.97 + Pb2OH+3 4.322e-17 2.560e-17 -16.364 -16.592 -0.227 (0) + PbCl3- 3.463e-17 3.268e-17 -16.460 -16.486 -0.025 65.97 + Pb(OH)4-2 2.669e-17 2.115e-17 -16.574 -16.675 -0.101 (0) + Pb3(OH)4+2 9.425e-20 7.468e-20 -19.026 -19.127 -0.101 (0) + PbCl4-2 1.900e-20 1.505e-20 -19.721 -19.822 -0.101 101.43 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Aragonite -0.17 -8.51 -8.34 CaCO3 - Calcite -0.03 -8.51 -8.48 CaCO3 - Cerussite -1.45 -14.58 -13.13 PbCO3 + Aragonite -0.18 -8.52 -8.34 CaCO3 + Calcite -0.04 -8.52 -8.48 CaCO3 + Cerussite -1.39 -14.52 -13.13 PbCO3 CH4(g) -142.51 -145.31 -2.80 CH4 CO2(g) -3.32 -4.79 -1.47 CO2 H2(g) -41.28 -44.38 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite -1.61 -7.43 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -5.75 6.89 12.64 PbO + Hydrocerussite -1.55 -7.37 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -5.69 6.94 12.64 PbO O2(g) -0.73 -3.62 -2.89 O2 - Pb -38.48 8.70 47.17 Pb - Pb(OH)2 -1.26 6.89 8.15 Pb(OH)2 + Pb -38.42 8.76 47.17 Pb + Pb(OH)2 -1.21 6.94 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6656,38 +6656,38 @@ Mixture 2. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite -0.07 -8.55 -8.48 5.091e-12 -5.091e-12 -Cerussite -1.01 -14.14 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -1.07 -6.89 -5.82 0.000e+00 0.000e+00 -Litharge -5.03 7.60 12.64 0.000e+00 0.000e+00 +Calcite -0.09 -8.57 -8.48 7.068e-12 -7.068e-12 +Cerussite -0.96 -14.09 -13.13 0.000e+00 0.000e+00 +Hydrocerussite -1.01 -6.83 -5.82 0.000e+00 0.000e+00 +Litharge -4.95 7.69 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - -3.769e-16 Surface + diffuse layer charge, eq + -1.444e-15 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.792e-01 psi, V - 6.974e+00 -F*psi/RT - 1.069e+03 exp(-F*psi/RT) + -1.795e-01 psi, V + 6.989e+00 -F*psi/RT + 1.084e+03 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.338e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.568e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.356e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.585e+01 (= c_DL / c_free if z is +1). Element Moles - C 1.5695e-07 - Ca 5.0009e-04 - Cl 3.7158e-08 - H 1.4556e-07 - O 8.3152e-07 - Pb 1.5464e-09 + C 6.6778e-08 + Ca 5.0005e-04 + Cl 3.7213e-08 + H 5.6185e-08 + O 5.6166e-07 + Pb 1.7993e-09 Sura 1.000e-03 moles @@ -6700,99 +6700,99 @@ Sura Elements Molality Moles - C 6.406e-04 6.406e-08 - Ca 8.526e-04 8.526e-08 - Cl 1.060e-03 1.060e-07 - Pb 1.360e-07 1.360e-11 + C 6.027e-04 6.027e-08 + Ca 8.374e-04 8.374e-08 + Cl 1.069e-03 1.069e-07 + Pb 1.530e-07 1.530e-11 ----------------------------Description of solution---------------------------- - pH = 8.182 Charge balance - pe = 12.416 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 197 + pH = 8.195 Charge balance + pe = 12.403 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 195 Density (g/cm³) = 0.99713 Volume (L) = 0.00010 - Viscosity (mPa s) = 0.89133 + Viscosity (mPa s) = 0.89131 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.537e-03 + Ionic strength (mol/kgw) = 2.500e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 6.437e-04 - Total CO2 (mol/kg) = 6.406e-04 + Total alkalinity (eq/kg) = 6.062e-04 + Total CO2 (mol/kg) = 6.027e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.558e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.05 - Iterations = 1 (15 overall) - Total H = 1.110126e-02 - Total O = 5.550830e-03 + Electrical balance (eq) = 3.025e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 1 (16 overall) + Total H = 1.110123e-02 + Total O = 5.550808e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.627e-06 1.538e-06 -5.789 -5.813 -0.024 -4.09 - H+ 6.928e-09 6.580e-09 -8.159 -8.182 -0.022 0.00 + OH- 1.674e-06 1.584e-06 -5.776 -5.800 -0.024 -4.09 + H+ 6.725e-09 6.390e-09 -8.172 -8.195 -0.022 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.455 -145.454 0.000 35.46 -C(4) 6.406e-04 - HCO3- 6.166e-04 5.840e-04 -3.210 -3.234 -0.024 24.60 - CO2 8.637e-06 8.641e-06 -5.064 -5.063 0.000 34.43 - CaHCO3+ 5.329e-06 5.050e-06 -5.273 -5.297 -0.023 9.69 - CO3-2 5.172e-06 4.163e-06 -5.286 -5.381 -0.094 -3.86 - CaCO3 4.736e-06 4.739e-06 -5.325 -5.324 0.000 -14.60 - PbCO3 1.255e-07 1.256e-07 -6.901 -6.901 0.000 (0) - Pb(CO3)2-2 1.639e-09 1.313e-09 -8.785 -8.882 -0.096 (0) - PbHCO3+ 8.514e-10 8.055e-10 -9.070 -9.094 -0.024 (0) - (CO2)2 1.370e-12 1.370e-12 -11.863 -11.863 0.000 68.87 -Ca 8.526e-04 - Ca+2 8.425e-04 6.777e-04 -3.074 -3.169 -0.094 -18.08 - CaHCO3+ 5.329e-06 5.050e-06 -5.273 -5.297 -0.023 9.69 - CaCO3 4.736e-06 4.739e-06 -5.325 -5.324 0.000 -14.60 - CaOH+ 1.807e-08 1.709e-08 -7.743 -7.767 -0.024 (0) -Cl 1.060e-03 - Cl- 1.060e-03 1.003e-03 -2.975 -2.999 -0.024 18.09 - PbCl+ 7.326e-11 6.931e-11 -10.135 -10.159 -0.024 7.97 - HCl 2.267e-12 2.273e-12 -11.645 -11.643 0.001 (0) - PbCl2 1.101e-13 1.101e-13 -12.958 -12.958 0.000 34.97 - PbCl3- 9.273e-17 8.773e-17 -16.033 -16.057 -0.024 65.97 - PbCl4-2 5.255e-20 4.210e-20 -19.279 -19.376 -0.096 101.42 + CH4 0.000e+00 0.000e+00 -145.491 -145.491 0.000 35.46 +C(4) 6.027e-04 + HCO3- 5.835e-04 5.529e-04 -3.234 -3.257 -0.023 24.60 + CO2 7.941e-06 7.944e-06 -5.100 -5.100 0.000 34.43 + CO3-2 5.035e-06 4.058e-06 -5.298 -5.392 -0.094 -3.86 + CaCO3 4.563e-06 4.565e-06 -5.341 -5.341 0.000 -14.60 + CaHCO3+ 1.507e-06 1.428e-06 -5.822 -5.845 -0.023 122.65 + PbCO3 1.409e-07 1.410e-07 -6.851 -6.851 0.000 (0) + Pb(CO3)2-2 1.791e-09 1.437e-09 -8.747 -8.843 -0.096 (0) + PbHCO3+ 9.277e-10 8.780e-10 -9.033 -9.057 -0.024 (0) + (CO2)2 1.158e-12 1.158e-12 -11.936 -11.936 0.000 68.87 +Ca 8.374e-04 + Ca+2 8.313e-04 6.697e-04 -3.080 -3.174 -0.094 -18.08 + CaCO3 4.563e-06 4.565e-06 -5.341 -5.341 0.000 -14.60 + CaHCO3+ 1.507e-06 1.428e-06 -5.822 -5.845 -0.023 122.65 + CaOH+ 1.838e-08 1.739e-08 -7.736 -7.760 -0.024 (0) +Cl 1.069e-03 + Cl- 1.069e-03 1.011e-03 -2.971 -2.995 -0.024 18.09 + PbCl+ 8.504e-11 8.049e-11 -10.070 -10.094 -0.024 7.97 + HCl 2.221e-12 2.226e-12 -11.654 -11.652 0.001 (0) + PbCl2 1.289e-13 1.290e-13 -12.890 -12.889 0.000 34.97 + PbCl3- 1.095e-16 1.036e-16 -15.961 -15.984 -0.024 65.97 + PbCl4-2 6.252e-20 5.017e-20 -19.204 -19.300 -0.096 101.42 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.346 -44.345 0.000 28.61 O(0) 4.087e-04 O2 2.044e-04 2.045e-04 -3.690 -3.689 0.000 30.40 -Pb 1.360e-07 - PbCO3 1.255e-07 1.256e-07 -6.901 -6.901 0.000 (0) - PbOH+ 5.438e-09 5.145e-09 -8.265 -8.289 -0.024 (0) - Pb+2 2.167e-09 1.736e-09 -8.664 -8.760 -0.096 -15.48 - Pb(CO3)2-2 1.639e-09 1.313e-09 -8.785 -8.882 -0.096 (0) - PbHCO3+ 8.514e-10 8.055e-10 -9.070 -9.094 -0.024 (0) - Pb(OH)2 3.040e-10 3.042e-10 -9.517 -9.517 0.000 (0) - PbCl+ 7.326e-11 6.931e-11 -10.135 -10.159 -0.024 7.97 - Pb(OH)3- 5.610e-13 5.307e-13 -12.251 -12.275 -0.024 (0) - PbCl2 1.101e-13 1.101e-13 -12.958 -12.958 0.000 34.97 - Pb2OH+3 3.293e-16 2.000e-16 -15.482 -15.699 -0.217 (0) - Pb(OH)4-2 2.306e-16 1.848e-16 -15.637 -15.733 -0.096 (0) - PbCl3- 9.273e-17 8.773e-17 -16.033 -16.057 -0.024 65.97 - Pb3(OH)4+2 4.594e-18 3.680e-18 -17.338 -17.434 -0.096 (0) - PbCl4-2 5.255e-20 4.210e-20 -19.279 -19.376 -0.096 101.42 +Pb 1.530e-07 + PbCO3 1.409e-07 1.410e-07 -6.851 -6.851 0.000 (0) + PbOH+ 6.445e-09 6.100e-09 -8.191 -8.215 -0.024 (0) + Pb+2 2.492e-09 1.999e-09 -8.604 -8.699 -0.096 -15.48 + Pb(CO3)2-2 1.791e-09 1.437e-09 -8.747 -8.843 -0.096 (0) + PbHCO3+ 9.277e-10 8.780e-10 -9.033 -9.057 -0.024 (0) + Pb(OH)2 3.712e-10 3.714e-10 -9.430 -9.430 0.000 (0) + PbCl+ 8.504e-11 8.049e-11 -10.070 -10.094 -0.024 7.97 + Pb(OH)3- 7.050e-13 6.673e-13 -12.152 -12.176 -0.024 (0) + PbCl2 1.289e-13 1.290e-13 -12.890 -12.889 0.000 34.97 + Pb2OH+3 4.481e-16 2.730e-16 -15.349 -15.564 -0.215 (0) + Pb(OH)4-2 2.981e-16 2.392e-16 -15.526 -15.621 -0.096 (0) + PbCl3- 1.095e-16 1.036e-16 -15.961 -15.984 -0.024 65.97 + Pb3(OH)4+2 7.873e-18 6.317e-18 -17.104 -17.200 -0.096 (0) + PbCl4-2 6.252e-20 5.017e-20 -19.204 -19.300 -0.096 101.42 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Aragonite -0.21 -8.55 -8.34 CaCO3 - Calcite -0.07 -8.55 -8.48 CaCO3 - Cerussite -1.01 -14.14 -13.13 PbCO3 - CH4(g) -142.65 -145.45 -2.80 CH4 - CO2(g) -3.60 -5.06 -1.47 CO2 + Aragonite -0.23 -8.57 -8.34 CaCO3 + Calcite -0.09 -8.57 -8.48 CaCO3 + Cerussite -0.96 -14.09 -13.13 PbCO3 + CH4(g) -142.69 -145.49 -2.80 CH4 + CO2(g) -3.63 -5.10 -1.47 CO2 H2(g) -41.24 -44.35 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite -1.07 -6.89 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -5.03 7.60 12.64 PbO + Hydrocerussite -1.01 -6.83 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -4.95 7.69 12.64 PbO O2(g) -0.80 -3.69 -2.89 O2 - Pb -37.73 9.45 47.17 Pb - Pb(OH)2 -0.55 7.60 8.15 Pb(OH)2 + Pb -37.64 9.53 47.17 Pb + Pb(OH)2 -0.46 7.69 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6812,126 +6812,126 @@ Mixture 3. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 3.834e-11 8.404e-08 8.400e-08 -Cerussite -0.74 -13.87 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -0.61 -6.43 -5.82 0.000e+00 0.000e+00 -Litharge -4.18 8.46 12.64 0.000e+00 0.000e+00 +Calcite 0.00 -8.48 -8.48 5.201e-11 5.579e-07 5.579e-07 +Cerussite -0.69 -13.82 -13.13 0.000e+00 0.000e+00 +Hydrocerussite -0.48 -6.30 -5.82 0.000e+00 0.000e+00 +Litharge -3.91 8.72 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - 1.039e-16 Surface + diffuse layer charge, eq + -7.058e-16 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.824e-01 psi, V - 7.098e+00 -F*psi/RT - 1.210e+03 exp(-F*psi/RT) + -1.833e-01 psi, V + 7.133e+00 -F*psi/RT + 1.253e+03 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.499e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.733e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.543e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.781e+01 (= c_DL / c_free if z is +1). Element Moles - C 8.7161e-08 - Ca 5.0006e-04 - Cl 3.6691e-08 - H 8.1442e-08 - O 5.6746e-07 - Pb 2.6874e-09 + C 3.1935e-08 + Ca 5.0003e-04 + Cl 3.6685e-08 + H 2.7414e-08 + O 4.0303e-07 + Pb 3.1816e-09 Sura 1.000e-03 moles Mole Log Species Moles Fraction Molality Molality - Sura- 1.000e-03 1.000 1.000e+01 1.000 + Sura- 1.000e-03 1.000 9.999e+00 1.000 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.760e-04 3.760e-08 - Ca 7.522e-04 7.522e-08 - Cl 1.114e-03 1.114e-07 - Pb 2.601e-07 2.601e-11 + C 3.005e-04 3.005e-08 + Ca 7.247e-04 7.248e-08 + Cl 1.133e-03 1.134e-07 + Pb 3.017e-07 3.018e-11 ----------------------------Description of solution---------------------------- - pH = 8.534 Charge balance - pe = 12.043 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 180 + pH = 8.646 Charge balance + pe = 11.932 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 176 Density (g/cm³) = 0.99712 Volume (L) = 0.00010 - Viscosity (mPa s) = 0.89110 + Viscosity (mPa s) = 0.89103 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.241e-03 + Ionic strength (mol/kgw) = 2.163e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 3.900e-04 - Total CO2 (mol/kg) = 3.760e-04 + Total alkalinity (eq/kg) = 3.166e-04 + Total CO2 (mol/kg) = 3.005e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 8.368e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.03 - Iterations = 1 (15 overall) - Total H = 1.110147e-02 - Total O = 5.550865e-03 + Electrical balance (eq) = -1.116e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 1 (16 overall) + Total H = 1.110244e-02 + Total O = 5.551330e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 3.653e-06 3.465e-06 -5.437 -5.460 -0.023 -4.09 - H+ 3.067e-09 2.921e-09 -8.513 -8.534 -0.021 0.00 + OH- 4.721e-06 4.482e-06 -5.326 -5.348 -0.023 -4.09 + H+ 2.369e-09 2.258e-09 -8.625 -8.646 -0.021 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.883 -145.883 0.000 35.46 -C(4) 3.760e-04 - HCO3- 3.585e-04 3.406e-04 -3.446 -3.468 -0.022 24.59 - CO3-2 6.713e-06 5.468e-06 -5.173 -5.262 -0.089 -3.87 + CH4 0.000e+00 0.000e+00 -146.093 -146.093 0.000 35.46 +C(4) 3.005e-04 + HCO3- 2.857e-04 2.716e-04 -3.544 -3.566 -0.022 24.59 + CO3-2 6.904e-06 5.642e-06 -5.161 -5.249 -0.088 -3.88 CaCO3 5.560e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 2.769e-06 2.632e-06 -5.558 -5.580 -0.022 9.68 - CO2 2.236e-06 2.237e-06 -5.651 -5.650 0.000 34.43 - PbCO3 2.329e-07 2.330e-07 -6.633 -6.633 0.000 (0) - Pb(CO3)2-2 3.944e-09 3.200e-09 -8.404 -8.495 -0.091 (0) - PbHCO3+ 6.989e-10 6.633e-10 -9.156 -9.178 -0.023 (0) - (CO2)2 9.178e-14 9.183e-14 -13.037 -13.037 0.000 68.87 -Ca 7.522e-04 - Ca+2 7.438e-04 6.057e-04 -3.129 -3.218 -0.089 -18.09 + CO2 1.379e-06 1.379e-06 -5.861 -5.860 0.000 34.43 + CaHCO3+ 6.466e-07 6.150e-07 -6.189 -6.211 -0.022 122.65 + PbCO3 2.645e-07 2.646e-07 -6.578 -6.577 0.000 (0) + Pb(CO3)2-2 4.607e-09 3.750e-09 -8.337 -8.426 -0.089 (0) + PbHCO3+ 6.131e-10 5.824e-10 -9.212 -9.235 -0.022 (0) + (CO2)2 3.489e-14 3.491e-14 -13.457 -13.457 0.000 68.87 +Ca 7.247e-04 + Ca+2 7.185e-04 5.870e-04 -3.144 -3.231 -0.088 -18.09 CaCO3 5.560e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 2.769e-06 2.632e-06 -5.558 -5.580 -0.022 9.68 - CaOH+ 3.626e-08 3.441e-08 -7.441 -7.463 -0.023 (0) -Cl 1.114e-03 - Cl- 1.114e-03 1.057e-03 -2.953 -2.976 -0.023 18.09 - PbCl+ 1.087e-10 1.032e-10 -9.964 -9.986 -0.023 7.96 - HCl 1.061e-12 1.064e-12 -11.974 -11.973 0.001 (0) - PbCl2 1.728e-13 1.729e-13 -12.762 -12.762 0.000 34.97 - PbCl3- 1.529e-16 1.452e-16 -15.815 -15.838 -0.023 65.97 - PbCl4-2 9.052e-20 7.344e-20 -19.043 -19.134 -0.091 101.41 + CaHCO3+ 6.466e-07 6.150e-07 -6.189 -6.211 -0.022 122.65 + CaOH+ 4.542e-08 4.314e-08 -7.343 -7.365 -0.022 (0) +Cl 1.133e-03 + Cl- 1.133e-03 1.076e-03 -2.946 -2.968 -0.022 18.09 + PbCl+ 1.218e-10 1.157e-10 -9.915 -9.937 -0.022 7.96 + HCl 8.354e-13 8.372e-13 -12.078 -12.077 0.001 (0) + PbCl2 1.972e-13 1.973e-13 -12.705 -12.705 0.000 34.97 + PbCl3- 1.776e-16 1.687e-16 -15.751 -15.773 -0.022 65.97 + PbCl4-2 1.067e-19 8.689e-20 -18.972 -19.061 -0.089 101.40 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.306 -44.306 0.000 28.61 O(0) 3.406e-04 O2 1.703e-04 1.704e-04 -3.769 -3.769 0.000 30.40 -Pb 2.601e-07 - PbCO3 2.329e-07 2.330e-07 -6.633 -6.633 0.000 (0) - PbOH+ 1.725e-08 1.637e-08 -7.763 -7.786 -0.023 (0) - Pb(CO3)2-2 3.944e-09 3.200e-09 -8.404 -8.495 -0.091 (0) - Pb+2 3.023e-09 2.452e-09 -8.520 -8.610 -0.091 -15.49 - Pb(OH)2 2.179e-09 2.180e-09 -8.662 -8.662 0.000 (0) - PbHCO3+ 6.989e-10 6.633e-10 -9.156 -9.178 -0.023 (0) - PbCl+ 1.087e-10 1.032e-10 -9.964 -9.986 -0.023 7.96 - Pb(OH)3- 9.028e-12 8.568e-12 -11.044 -11.067 -0.023 (0) - PbCl2 1.728e-13 1.729e-13 -12.762 -12.762 0.000 34.97 - Pb(OH)4-2 8.283e-15 6.719e-15 -14.082 -14.173 -0.091 (0) - Pb2OH+3 1.438e-15 8.985e-16 -14.842 -15.046 -0.204 (0) - Pb3(OH)4+2 3.290e-16 2.669e-16 -15.483 -15.574 -0.091 (0) - PbCl3- 1.529e-16 1.452e-16 -15.815 -15.838 -0.023 65.97 - PbCl4-2 9.052e-20 7.344e-20 -19.043 -19.134 -0.091 101.41 +Pb 3.017e-07 + PbCO3 2.645e-07 2.646e-07 -6.578 -6.577 0.000 (0) + PbOH+ 2.454e-08 2.331e-08 -7.610 -7.633 -0.022 (0) + Pb(CO3)2-2 4.607e-09 3.750e-09 -8.337 -8.426 -0.089 (0) + Pb(OH)2 4.013e-09 4.015e-09 -8.396 -8.396 0.000 (0) + Pb+2 3.315e-09 2.699e-09 -8.479 -8.569 -0.089 -15.49 + PbHCO3+ 6.131e-10 5.824e-10 -9.212 -9.235 -0.022 (0) + PbCl+ 1.218e-10 1.157e-10 -9.915 -9.937 -0.022 7.96 + Pb(OH)3- 2.149e-11 2.042e-11 -10.668 -10.690 -0.022 (0) + PbCl2 1.972e-13 1.973e-13 -12.705 -12.705 0.000 34.97 + Pb(OH)4-2 2.544e-14 2.071e-14 -13.594 -13.684 -0.089 (0) + Pb2OH+3 2.237e-15 1.408e-15 -14.650 -14.851 -0.201 (0) + Pb3(OH)4+2 1.225e-15 9.969e-16 -14.912 -15.001 -0.089 (0) + PbCl3- 1.776e-16 1.687e-16 -15.751 -15.773 -0.022 65.97 + PbCl4-2 1.067e-19 8.689e-20 -18.972 -19.061 -0.089 101.40 ------------------------------Saturation indices------------------------------- @@ -6939,16 +6939,16 @@ Pb 2.601e-07 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - Cerussite -0.74 -13.87 -13.13 PbCO3 - CH4(g) -143.08 -145.88 -2.80 CH4 - CO2(g) -4.18 -5.65 -1.47 CO2 + Cerussite -0.69 -13.82 -13.13 PbCO3 + CH4(g) -143.29 -146.09 -2.80 CH4 + CO2(g) -4.39 -5.86 -1.47 CO2 H2(g) -41.20 -44.31 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite -0.61 -6.43 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -4.18 8.46 12.64 PbO + Hydrocerussite -0.48 -6.30 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -3.91 8.72 12.64 PbO O2(g) -0.88 -3.77 -2.89 O2 - Pb -36.83 10.34 47.17 Pb - Pb(OH)2 0.31 8.46 8.15 Pb(OH)2 + Pb -36.57 10.61 47.17 Pb + Pb(OH)2 0.57 8.72 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6968,38 +6968,38 @@ Mixture 4. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 2.785e-10 1.714e-06 1.714e-06 -Cerussite -0.76 -13.89 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -0.12 -5.94 -5.82 0.000e+00 0.000e+00 -Litharge -2.69 9.95 12.64 0.000e+00 0.000e+00 +Calcite 0.00 -8.48 -8.48 3.025e-10 1.194e-06 1.194e-06 +Cerussite -0.86 -13.99 -13.13 0.000e+00 0.000e+00 +Hydrocerussite 0.00 -5.82 -5.82 0.000e+00 3.171e-07 3.171e-07 +Litharge -2.12 10.52 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - -2.089e-15 Surface + diffuse layer charge, eq + -1.333e-15 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.861e-01 psi, V - 7.243e+00 -F*psi/RT - 1.398e+03 exp(-F*psi/RT) + -1.862e-01 psi, V + 7.247e+00 -F*psi/RT + 1.405e+03 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.685e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.939e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.691e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.946e+01 (= c_DL / c_free if z is +1). Element Moles - C 1.9383e-08 + C 7.8204e-09 Ca 5.0003e-04 - Cl 3.6204e-08 - H 2.2323e-08 - O 3.1154e-07 - Pb 4.5568e-09 + Cl 3.6277e-08 + H 1.9546e-08 + O 2.8561e-07 + Pb 5.9378e-09 Sura 1.000e-03 moles @@ -7012,82 +7012,82 @@ Sura Elements Molality Moles - C 8.113e-05 8.116e-09 - Ca 6.495e-04 6.497e-08 - Cl 1.182e-03 1.182e-07 - Pb 3.890e-07 3.891e-11 + C 4.454e-05 4.455e-09 + Ca 6.464e-04 6.465e-08 + Cl 1.187e-03 1.188e-07 + Pb 5.986e-07 5.988e-11 ----------------------------Description of solution---------------------------- - pH = 9.317 Charge balance - pe = 11.237 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 166 - Density (g/cm³) = 0.99711 + pH = 9.653 Charge balance + pe = 10.900 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 169 + Density (g/cm³) = 0.99710 Volume (L) = 0.00010 - Viscosity (mPa s) = 0.89078 + Viscosity (mPa s) = 0.89074 Activity of water = 1.000 - Ionic strength (mol/kgw) = 1.938e-03 + Ionic strength (mol/kgw) = 1.929e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 1.169e-04 - Total CO2 (mol/kg) = 8.113e-05 + Total alkalinity (eq/kg) = 1.068e-04 + Total CO2 (mol/kg) = 4.454e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = 6.803e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.03 + Electrical balance (eq) = -5.892e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 1 (16 overall) - Total H = 1.110471e-02 - Total O = 5.552403e-03 + Total H = 1.110415e-02 + Total O = 5.552119e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.206e-05 2.100e-05 -4.656 -4.678 -0.021 -4.09 - H+ 5.045e-10 4.819e-10 -9.297 -9.317 -0.020 0.00 + OH- 4.785e-05 4.556e-05 -4.320 -4.341 -0.021 -4.09 + H+ 2.326e-10 2.222e-10 -9.633 -9.653 -0.020 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -147.197 -147.197 0.000 35.46 -C(4) 8.113e-05 - HCO3- 6.726e-05 6.411e-05 -4.172 -4.193 -0.021 24.59 - CO3-2 7.558e-06 6.239e-06 -5.122 -5.205 -0.083 -3.89 + CH4 0.000e+00 0.000e+00 -147.868 -147.868 0.000 35.46 +C(4) 4.454e-05 + HCO3- 3.113e-05 2.968e-05 -4.507 -4.528 -0.021 24.59 + CO3-2 7.586e-06 6.264e-06 -5.120 -5.203 -0.083 -3.89 CaCO3 5.561e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 4.553e-07 4.342e-07 -6.342 -6.362 -0.021 9.68 - PbCO3 2.246e-07 2.247e-07 -6.649 -6.648 0.000 (0) - CO2 6.944e-08 6.946e-08 -7.158 -7.158 0.000 34.43 - Pb(CO3)2-2 4.280e-09 3.521e-09 -8.369 -8.453 -0.085 (0) - PbHCO3+ 1.108e-10 1.055e-10 -9.955 -9.977 -0.021 (0) - (CO2)2 8.853e-17 8.857e-17 -16.053 -16.053 0.000 68.87 -Ca 6.495e-04 - Ca+2 6.433e-04 5.308e-04 -3.192 -3.275 -0.083 -18.10 + PbCO3 1.778e-07 1.779e-07 -6.750 -6.750 0.000 (0) + CaHCO3+ 6.346e-08 6.052e-08 -7.198 -7.218 -0.021 122.65 + CO2 1.482e-08 1.483e-08 -7.829 -7.829 0.000 34.43 + Pb(CO3)2-2 3.401e-09 2.799e-09 -8.468 -8.553 -0.085 (0) + PbHCO3+ 4.044e-11 3.852e-11 -10.393 -10.414 -0.021 (0) + (CO2)2 4.033e-18 4.034e-18 -17.394 -17.394 0.000 68.87 +Ca 6.464e-04 + Ca+2 6.403e-04 5.286e-04 -3.194 -3.277 -0.083 -18.10 CaCO3 5.561e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 4.553e-07 4.342e-07 -6.342 -6.362 -0.021 9.68 - CaOH+ 1.919e-07 1.828e-07 -6.717 -6.738 -0.021 (0) -Cl 1.182e-03 - Cl- 1.182e-03 1.126e-03 -2.927 -2.949 -0.021 18.09 - PbCl+ 9.751e-11 9.287e-11 -10.011 -10.032 -0.021 7.96 - HCl 1.865e-13 1.869e-13 -12.729 -12.728 0.001 (0) - PbCl2 1.656e-13 1.657e-13 -12.781 -12.781 0.000 34.97 - PbCl3- 1.555e-16 1.481e-16 -15.808 -15.829 -0.021 65.96 - PbCl4-2 9.700e-20 7.979e-20 -19.013 -19.098 -0.085 101.39 + CaOH+ 4.146e-07 3.949e-07 -6.382 -6.404 -0.021 (0) + CaHCO3+ 6.346e-08 6.052e-08 -7.198 -7.218 -0.021 122.65 +Cl 1.187e-03 + Cl- 1.187e-03 1.130e-03 -2.925 -2.947 -0.021 18.09 + PbCl+ 7.721e-11 7.353e-11 -10.112 -10.134 -0.021 7.96 + PbCl2 1.317e-13 1.318e-13 -12.880 -12.880 0.000 34.97 + HCl 8.636e-14 8.652e-14 -13.064 -13.063 0.001 (0) + PbCl3- 1.242e-16 1.183e-16 -15.906 -15.927 -0.021 65.96 + PbCl4-2 7.779e-20 6.402e-20 -19.109 -19.194 -0.085 101.39 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.257 -44.257 0.000 28.61 O(0) 2.725e-04 O2 1.363e-04 1.363e-04 -3.866 -3.865 0.000 30.40 -Pb 3.890e-07 - PbCO3 2.246e-07 2.247e-07 -6.649 -6.648 0.000 (0) - PbOH+ 8.805e-08 8.385e-08 -7.055 -7.076 -0.021 (0) - Pb(OH)2 6.766e-08 6.769e-08 -7.170 -7.169 0.000 (0) - Pb(CO3)2-2 4.280e-09 3.521e-09 -8.369 -8.453 -0.085 (0) - Pb+2 2.520e-09 2.073e-09 -8.599 -8.684 -0.085 -15.50 - Pb(OH)3- 1.693e-09 1.613e-09 -8.771 -8.792 -0.021 (0) - PbHCO3+ 1.108e-10 1.055e-10 -9.955 -9.977 -0.021 (0) - PbCl+ 9.751e-11 9.287e-11 -10.011 -10.032 -0.021 7.96 - Pb(OH)4-2 9.319e-12 7.666e-12 -11.031 -11.115 -0.085 (0) - Pb3(OH)4+2 2.645e-13 2.175e-13 -12.578 -12.662 -0.085 (0) - PbCl2 1.656e-13 1.657e-13 -12.781 -12.781 0.000 34.97 - Pb2OH+3 6.038e-15 3.891e-15 -14.219 -14.410 -0.191 (0) - PbCl3- 1.555e-16 1.481e-16 -15.808 -15.829 -0.021 65.96 - PbCl4-2 9.700e-20 7.979e-20 -19.013 -19.098 -0.085 101.39 +Pb 5.986e-07 + Pb(OH)2 2.510e-07 2.511e-07 -6.600 -6.600 0.000 (0) + PbCO3 1.778e-07 1.779e-07 -6.750 -6.750 0.000 (0) + PbOH+ 1.505e-07 1.434e-07 -6.822 -6.843 -0.021 (0) + Pb(OH)3- 1.362e-08 1.297e-08 -7.866 -7.887 -0.021 (0) + Pb(CO3)2-2 3.401e-09 2.799e-09 -8.468 -8.553 -0.085 (0) + Pb+2 1.986e-09 1.634e-09 -8.702 -8.787 -0.085 -15.50 + Pb(OH)4-2 1.626e-10 1.338e-10 -9.789 -9.874 -0.085 (0) + PbCl+ 7.721e-11 7.353e-11 -10.112 -10.134 -0.021 7.96 + PbHCO3+ 4.044e-11 3.852e-11 -10.393 -10.414 -0.021 (0) + Pb3(OH)4+2 2.867e-12 2.359e-12 -11.543 -11.627 -0.085 (0) + PbCl2 1.317e-13 1.318e-13 -12.880 -12.880 0.000 34.97 + Pb2OH+3 8.132e-15 5.245e-15 -14.090 -14.280 -0.190 (0) + PbCl3- 1.242e-16 1.183e-16 -15.906 -15.927 -0.021 65.96 + PbCl4-2 7.779e-20 6.402e-20 -19.109 -19.194 -0.085 101.39 ------------------------------Saturation indices------------------------------- @@ -7095,16 +7095,16 @@ Pb 3.890e-07 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - Cerussite -0.76 -13.89 -13.13 PbCO3 - CH4(g) -144.40 -147.20 -2.80 CH4 - CO2(g) -5.69 -7.16 -1.47 CO2 + Cerussite -0.86 -13.99 -13.13 PbCO3 + CH4(g) -145.07 -147.87 -2.80 CH4 + CO2(g) -6.36 -7.83 -1.47 CO2 H2(g) -41.16 -44.26 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite -0.12 -5.94 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -2.69 9.95 12.64 PbO + Hydrocerussite 0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -2.12 10.52 12.64 PbO O2(g) -0.97 -3.87 -2.89 O2 - Pb -35.29 11.88 47.17 Pb - Pb(OH)2 1.80 9.95 8.15 Pb(OH)2 + Pb -34.72 12.45 47.17 Pb + Pb(OH)2 2.37 10.52 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7124,143 +7124,143 @@ Mixture 5. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.533e-09 3.813e-07 3.798e-07 -Cerussite -1.14 -14.27 -13.13 0.000e+00 0.000e+00 -Hydrocerussite 0.00 -5.82 -5.82 0.000e+00 7.403e-07 7.403e-07 -Litharge -1.55 11.08 12.64 0.000e+00 0.000e+00 +Calcite -1.36 -9.84 -8.48 1.219e-09 -1.219e-09 +Cerussite -1.60 -14.73 -13.13 0.000e+00 0.000e+00 +Hydrocerussite 0.00 -5.82 -5.82 0.000e+00 6.988e-07 6.988e-07 +Litharge -0.63 12.01 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - -1.024e-15 Surface + diffuse layer charge, eq + -6.952e-16 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.855e-01 psi, V - 7.219e+00 -F*psi/RT - 1.365e+03 exp(-F*psi/RT) + -1.858e-01 psi, V + 7.232e+00 -F*psi/RT + 1.383e+03 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.654e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.904e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.667e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.919e+01 (= c_DL / c_free if z is +1). Element Moles - C 7.5564e-09 - Ca 5.0004e-04 - Cl 3.6166e-08 - H 4.2695e-08 - O 2.4684e-07 - Pb 7.2933e-09 + C 2.9026e-10 + Ca 5.0000e-04 + Cl 3.6216e-08 + H 1.2739e-07 + O 3.1216e-07 + Pb 8.4333e-08 Sura 1.000e-03 moles Mole Log Species Moles Fraction Molality Molality - Sura- 1.000e-03 1.000 9.998e+00 1.000 + Sura- 1.000e-03 1.000 9.999e+00 1.000 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 2.475e-05 2.476e-09 - Ca 6.657e-04 6.658e-08 - Cl 1.167e-03 1.167e-07 - Pb 1.362e-06 1.362e-10 + C 1.098e-06 1.098e-10 + Ca 6.536e-04 6.536e-08 + Cl 1.174e-03 1.174e-07 + Pb 1.062e-05 1.062e-09 ----------------------------Description of solution---------------------------- - pH = 10.071 Charge balance - pe = 10.452 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 184 + pH = 10.084 Charge balance + pe = 10.439 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 183 Density (g/cm³) = 0.99711 Volume (L) = 0.00010 - Viscosity (mPa s) = 0.89073 + Viscosity (mPa s) = 0.89071 Activity of water = 1.000 - Ionic strength (mol/kgw) = 1.985e-03 + Ionic strength (mol/kgw) = 1.959e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 1.666e-04 - Total CO2 (mol/kg) = 2.475e-05 + Total alkalinity (eq/kg) = 1.524e-04 + Total CO2 (mol/kg) = 1.098e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = 6.565e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.02 + Electrical balance (eq) = 1.755e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Iterations = 1 (16 overall) - Total H = 1.110311e-02 - Total O = 5.551588e-03 + Total H = 1.110220e-02 + Total O = 5.551127e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.252e-04 1.191e-04 -3.902 -3.924 -0.022 -4.09 - H+ 8.897e-11 8.495e-11 -10.051 -10.071 -0.020 0.00 + OH- 1.290e-04 1.228e-04 -3.889 -3.911 -0.021 -4.09 + H+ 8.633e-11 8.245e-11 -10.064 -10.084 -0.020 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -148.465 -148.464 0.000 35.46 -C(4) 2.475e-05 - HCO3- 1.161e-05 1.106e-05 -4.935 -4.956 -0.021 24.59 - CO3-2 7.410e-06 6.103e-06 -5.130 -5.214 -0.084 -3.88 - CaCO3 5.561e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - PbCO3 9.285e-08 9.289e-08 -7.032 -7.032 0.000 (0) - CaHCO3+ 8.030e-08 7.653e-08 -7.095 -7.116 -0.021 9.68 - CO2 2.111e-09 2.112e-09 -8.676 -8.675 0.000 34.43 - Pb(CO3)2-2 1.735e-09 1.424e-09 -8.761 -8.846 -0.086 (0) - PbHCO3+ 8.081e-12 7.691e-12 -11.093 -11.114 -0.021 (0) - (CO2)2 8.181e-20 8.185e-20 -19.087 -19.087 0.000 68.87 -Ca 6.657e-04 - Ca+2 6.589e-04 5.426e-04 -3.181 -3.266 -0.084 -18.10 - CaCO3 5.561e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.114e-06 1.060e-06 -5.953 -5.975 -0.021 (0) - CaHCO3+ 8.030e-08 7.653e-08 -7.095 -7.116 -0.021 9.68 -Cl 1.167e-03 - Cl- 1.167e-03 1.110e-03 -2.933 -2.955 -0.022 18.09 - PbCl+ 4.067e-11 3.871e-11 -10.391 -10.412 -0.021 7.96 - PbCl2 6.809e-14 6.812e-14 -13.167 -13.167 0.000 34.97 - HCl 3.243e-14 3.249e-14 -13.489 -13.488 0.001 (0) - PbCl3- 6.312e-17 6.008e-17 -16.200 -16.221 -0.021 65.96 - PbCl4-2 3.890e-20 3.193e-20 -19.410 -19.496 -0.086 101.40 + CH4 0.000e+00 0.000e+00 -149.846 -149.846 0.000 35.46 +C(4) 1.098e-06 + HCO3- 4.962e-07 4.728e-07 -6.304 -6.325 -0.021 24.59 + CO3-2 3.261e-07 2.689e-07 -6.487 -6.570 -0.084 -3.88 + CaCO3 2.428e-07 2.429e-07 -6.615 -6.615 0.000 -14.60 + PbCO3 3.215e-08 3.216e-08 -7.493 -7.493 0.000 (0) + CaHCO3+ 1.029e-09 9.806e-10 -8.988 -9.009 -0.021 122.65 + CO2 8.763e-11 8.766e-11 -10.057 -10.057 0.000 34.43 + Pb(CO3)2-2 2.644e-11 2.173e-11 -10.578 -10.663 -0.085 (0) + PbHCO3+ 2.715e-12 2.585e-12 -11.566 -11.588 -0.021 (0) + (CO2)2 1.410e-22 1.410e-22 -21.851 -21.851 0.000 68.87 +Ca 6.536e-04 + Ca+2 6.522e-04 5.377e-04 -3.186 -3.269 -0.084 -18.10 + CaOH+ 1.137e-06 1.082e-06 -5.944 -5.966 -0.021 (0) + CaCO3 2.428e-07 2.429e-07 -6.615 -6.615 0.000 -14.60 + CaHCO3+ 1.029e-09 9.806e-10 -8.988 -9.009 -0.021 122.65 +Cl 1.174e-03 + Cl- 1.174e-03 1.118e-03 -2.930 -2.952 -0.021 18.09 + PbCl+ 3.216e-10 3.062e-10 -9.493 -9.514 -0.021 7.96 + PbCl2 5.422e-13 5.425e-13 -12.266 -12.266 0.000 34.97 + HCl 3.169e-14 3.175e-14 -13.499 -13.498 0.001 (0) + PbCl3- 5.058e-16 4.816e-16 -15.296 -15.317 -0.021 65.96 + PbCl4-2 3.135e-19 2.576e-19 -18.504 -18.589 -0.085 101.39 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.195 -44.195 0.000 28.61 O(0) 2.044e-04 O2 1.022e-04 1.022e-04 -3.991 -3.990 0.000 30.40 -Pb 1.362e-06 - Pb(OH)2 9.201e-07 9.206e-07 -6.036 -6.036 0.000 (0) - PbOH+ 2.112e-07 2.010e-07 -6.675 -6.697 -0.021 (0) - Pb(OH)3- 1.307e-07 1.244e-07 -6.884 -6.905 -0.021 (0) - PbCO3 9.285e-08 9.289e-08 -7.032 -7.032 0.000 (0) - Pb(OH)4-2 4.088e-09 3.355e-09 -8.388 -8.474 -0.086 (0) - Pb(CO3)2-2 1.735e-09 1.424e-09 -8.761 -8.846 -0.086 (0) - Pb+2 1.067e-09 8.758e-10 -8.972 -9.058 -0.086 -15.50 - PbCl+ 4.067e-11 3.871e-11 -10.391 -10.412 -0.021 7.96 - Pb3(OH)4+2 2.072e-11 1.700e-11 -10.684 -10.770 -0.086 (0) - PbHCO3+ 8.081e-12 7.691e-12 -11.093 -11.114 -0.021 (0) - PbCl2 6.809e-14 6.812e-14 -13.167 -13.167 0.000 34.97 - Pb2OH+3 6.147e-15 3.941e-15 -14.211 -14.404 -0.193 (0) - PbCl3- 6.312e-17 6.008e-17 -16.200 -16.221 -0.021 65.96 - PbCl4-2 3.890e-20 3.193e-20 -19.410 -19.496 -0.086 101.40 +Pb 1.062e-05 + Pb(OH)2 7.675e-06 7.679e-06 -5.115 -5.115 0.000 (0) + PbOH+ 1.709e-06 1.627e-06 -5.767 -5.788 -0.021 (0) + Pb(OH)3- 1.123e-06 1.069e-06 -5.950 -5.971 -0.021 (0) + Pb(OH)4-2 3.615e-08 2.971e-08 -7.442 -7.527 -0.085 (0) + PbCO3 3.215e-08 3.216e-08 -7.493 -7.493 0.000 (0) + Pb3(OH)4+2 1.131e-08 9.296e-09 -7.946 -8.032 -0.085 (0) + Pb+2 8.375e-09 6.882e-09 -8.077 -8.162 -0.085 -15.50 + PbCl+ 3.216e-10 3.062e-10 -9.493 -9.514 -0.021 7.96 + Pb(CO3)2-2 2.644e-11 2.173e-11 -10.578 -10.663 -0.085 (0) + PbHCO3+ 2.715e-12 2.585e-12 -11.566 -11.588 -0.021 (0) + PbCl2 5.422e-13 5.425e-13 -12.266 -12.266 0.000 34.97 + Pb2OH+3 3.900e-13 2.507e-13 -12.409 -12.601 -0.192 (0) + PbCl3- 5.058e-16 4.816e-16 -15.296 -15.317 -0.021 65.96 + PbCl4-2 3.135e-19 2.576e-19 -18.504 -18.589 -0.085 101.39 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite 0.00 -8.48 -8.48 CaCO3 - Cerussite -1.14 -14.27 -13.13 PbCO3 - CH4(g) -145.66 -148.46 -2.80 CH4 - CO2(g) -7.21 -8.68 -1.47 CO2 + Aragonite -1.50 -9.84 -8.34 CaCO3 + Calcite -1.36 -9.84 -8.48 CaCO3 + Cerussite -1.60 -14.73 -13.13 PbCO3 + CH4(g) -147.04 -149.85 -2.80 CH4 + CO2(g) -8.59 -10.06 -1.47 CO2 H2(g) -41.09 -44.19 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Hydrocerussite 0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -1.55 11.08 12.64 PbO + Litharge -0.63 12.01 12.64 PbO O2(g) -1.10 -3.99 -2.89 O2 - Pb -34.09 13.08 47.17 Pb - Pb(OH)2 2.93 11.08 8.15 Pb(OH)2 + Pb -33.17 14.00 47.17 Pb + Pb(OH)2 3.86 12.01 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7280,38 +7280,38 @@ Mixture 6. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite -1.34 -9.82 -8.48 4.313e-09 -4.313e-09 -Cerussite -1.73 -14.86 -13.13 0.000e+00 0.000e+00 -Hydrocerussite 0.00 -5.82 -5.82 0.000e+00 9.798e-07 9.798e-07 -Litharge -0.38 12.26 12.64 0.000e+00 0.000e+00 +Calcite -1.50 -9.98 -8.48 7.190e-09 -7.190e-09 +Cerussite -1.77 -14.90 -13.13 0.000e+00 0.000e+00 +Hydrocerussite -0.00 -5.82 -5.82 0.000e+00 5.745e-07 5.745e-07 +Litharge -0.30 12.33 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - -1.791e-15 Surface + diffuse layer charge, eq + -2.702e-15 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.848e-01 psi, V - 7.194e+00 -F*psi/RT - 1.332e+03 exp(-F*psi/RT) + -1.850e-01 psi, V + 7.200e+00 -F*psi/RT + 1.339e+03 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.619e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.864e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.627e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.873e+01 (= c_DL / c_free if z is +1). Element Moles - C 3.2263e-10 - Ca 5.0000e-04 - Cl 3.6147e-08 - H 2.0727e-07 - O 3.3079e-07 - Pb 1.2609e-07 + C 1.9780e-10 + Ca 4.9997e-04 + Cl 3.6204e-08 + H 2.9479e-07 + O 4.1799e-07 + Pb 1.9766e-07 Sura 1.000e-03 moles @@ -7324,99 +7324,99 @@ Sura Elements Molality Moles - C 9.420e-07 9.421e-11 - Ca 6.795e-04 6.796e-08 - Cl 1.150e-03 1.150e-07 - Pb 1.903e-05 1.904e-09 + C 6.614e-07 6.615e-11 + Ca 6.750e-04 6.751e-08 + Cl 1.155e-03 1.155e-07 + Pb 2.276e-05 2.276e-09 ----------------------------Description of solution---------------------------- - pH = 10.277 Charge balance - pe = 10.202 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 198 + pH = 10.253 Charge balance + pe = 10.225 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 196 Density (g/cm³) = 0.99711 Volume (L) = 0.00010 - Viscosity (mPa s) = 0.89073 + Viscosity (mPa s) = 0.89072 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.035e-03 + Ionic strength (mol/kgw) = 2.024e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 2.441e-04 - Total CO2 (mol/kg) = 9.420e-07 + Total alkalinity (eq/kg) = 2.403e-04 + Total CO2 (mol/kg) = 6.614e-07 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.079e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.11 + Electrical balance (eq) = -5.860e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 1 (16 overall) - Total H = 1.110255e-02 - Total O = 5.551302e-03 + Total H = 1.110199e-02 + Total O = 5.551023e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.012e-04 1.914e-04 -3.696 -3.718 -0.022 -4.09 - H+ 5.542e-11 5.289e-11 -10.256 -10.277 -0.020 0.00 + OH- 1.907e-04 1.814e-04 -3.720 -3.741 -0.022 -4.09 + H+ 5.846e-11 5.580e-11 -10.233 -10.253 -0.020 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -149.871 -149.871 0.000 35.46 -C(4) 9.420e-07 - CO3-2 3.340e-07 2.745e-07 -6.476 -6.562 -0.085 -3.88 - HCO3- 3.251e-07 3.096e-07 -6.488 -6.509 -0.021 24.59 - CaCO3 2.565e-07 2.566e-07 -6.591 -6.591 0.000 -14.60 - PbCO3 2.408e-08 2.409e-08 -7.618 -7.618 0.000 (0) - CaHCO3+ 2.308e-09 2.198e-09 -8.637 -8.658 -0.021 9.68 - CO2 3.680e-11 3.681e-11 -10.434 -10.434 0.000 34.43 - Pb(CO3)2-2 2.028e-11 1.661e-11 -10.693 -10.780 -0.087 (0) - PbHCO3+ 1.305e-12 1.242e-12 -11.884 -11.906 -0.022 (0) - (CO2)2 2.487e-23 2.488e-23 -22.604 -22.604 0.000 68.87 -Ca 6.795e-04 - Ca+2 6.774e-04 5.565e-04 -3.169 -3.254 -0.085 -18.10 - CaOH+ 1.836e-06 1.746e-06 -5.736 -5.758 -0.022 (0) - CaCO3 2.565e-07 2.566e-07 -6.591 -6.591 0.000 -14.60 - CaHCO3+ 2.308e-09 2.198e-09 -8.637 -8.658 -0.021 9.68 -Cl 1.150e-03 - Cl- 1.150e-03 1.094e-03 -2.939 -2.961 -0.022 18.09 - PbCl+ 2.311e-10 2.199e-10 -9.636 -9.658 -0.022 7.96 - PbCl2 3.809e-13 3.811e-13 -12.419 -12.419 0.000 34.97 - HCl 1.989e-14 1.993e-14 -13.701 -13.701 0.001 (0) - PbCl3- 3.480e-16 3.310e-16 -15.458 -15.480 -0.022 65.96 - PbCl4-2 2.116e-19 1.733e-19 -18.674 -18.761 -0.087 101.40 + CH4 0.000e+00 0.000e+00 -149.988 -149.988 0.000 35.46 +C(4) 6.614e-07 + HCO3- 2.351e-07 2.239e-07 -6.629 -6.650 -0.021 24.59 + CO3-2 2.289e-07 1.882e-07 -6.640 -6.725 -0.085 -3.88 + CaCO3 1.748e-07 1.749e-07 -6.757 -6.757 0.000 -14.60 + PbCO3 2.200e-08 2.201e-08 -7.658 -7.657 0.000 (0) + CaHCO3+ 5.016e-10 4.779e-10 -9.300 -9.321 -0.021 122.65 + CO2 2.808e-11 2.809e-11 -10.552 -10.551 0.000 34.43 + Pb(CO3)2-2 1.270e-11 1.040e-11 -10.896 -10.983 -0.087 (0) + PbHCO3+ 1.258e-12 1.197e-12 -11.900 -11.922 -0.022 (0) + (CO2)2 1.448e-23 1.448e-23 -22.839 -22.839 0.000 68.87 +Ca 6.750e-04 + Ca+2 6.731e-04 5.533e-04 -3.172 -3.257 -0.085 -18.10 + CaOH+ 1.730e-06 1.646e-06 -5.762 -5.784 -0.022 (0) + CaCO3 1.748e-07 1.749e-07 -6.757 -6.757 0.000 -14.60 + CaHCO3+ 5.016e-10 4.779e-10 -9.300 -9.321 -0.021 122.65 +Cl 1.155e-03 + Cl- 1.155e-03 1.099e-03 -2.937 -2.959 -0.022 18.09 + PbCl+ 3.095e-10 2.944e-10 -9.509 -9.531 -0.022 7.96 + PbCl2 5.125e-13 5.128e-13 -12.290 -12.290 0.000 34.97 + HCl 2.108e-14 2.112e-14 -13.676 -13.675 0.001 (0) + PbCl3- 4.704e-16 4.476e-16 -15.327 -15.349 -0.022 65.96 + PbCl4-2 2.874e-19 2.354e-19 -18.542 -18.628 -0.087 101.40 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.107 -44.107 0.000 28.61 O(0) 1.363e-04 O2 6.813e-05 6.816e-05 -4.167 -4.166 0.000 30.40 -Pb 1.903e-05 - Pb(OH)2 1.369e-05 1.369e-05 -4.864 -4.864 0.000 (0) - Pb(OH)3- 3.124e-06 2.972e-06 -5.505 -5.527 -0.022 (0) - PbOH+ 1.957e-06 1.862e-06 -5.708 -5.730 -0.022 (0) - Pb(OH)4-2 1.572e-07 1.287e-07 -6.804 -6.890 -0.087 (0) - Pb3(OH)4+2 2.649e-08 2.169e-08 -7.577 -7.664 -0.087 (0) - PbCO3 2.408e-08 2.409e-08 -7.618 -7.618 0.000 (0) - Pb+2 6.167e-09 5.050e-09 -8.210 -8.297 -0.087 -15.50 - PbCl+ 2.311e-10 2.199e-10 -9.636 -9.658 -0.022 7.96 - Pb(CO3)2-2 2.028e-11 1.661e-11 -10.693 -10.780 -0.087 (0) - PbHCO3+ 1.305e-12 1.242e-12 -11.884 -11.906 -0.022 (0) - PbCl2 3.809e-13 3.811e-13 -12.419 -12.419 0.000 34.97 - Pb2OH+3 3.300e-13 2.105e-13 -12.482 -12.677 -0.195 (0) - PbCl3- 3.480e-16 3.310e-16 -15.458 -15.480 -0.022 65.96 - PbCl4-2 2.116e-19 1.733e-19 -18.674 -18.761 -0.087 101.40 +Pb 2.276e-05 + Pb(OH)2 1.639e-05 1.640e-05 -4.785 -4.785 0.000 (0) + Pb(OH)3- 3.546e-06 3.374e-06 -5.450 -5.472 -0.022 (0) + PbOH+ 2.472e-06 2.352e-06 -5.607 -5.629 -0.022 (0) + Pb(OH)4-2 1.691e-07 1.385e-07 -6.772 -6.858 -0.087 (0) + Pb3(OH)4+2 5.060e-08 4.145e-08 -7.296 -7.382 -0.087 (0) + PbCO3 2.200e-08 2.201e-08 -7.658 -7.657 0.000 (0) + Pb+2 8.215e-09 6.730e-09 -8.085 -8.172 -0.087 -15.50 + PbCl+ 3.095e-10 2.944e-10 -9.509 -9.531 -0.022 7.96 + Pb(CO3)2-2 1.270e-11 1.040e-11 -10.896 -10.983 -0.087 (0) + PbHCO3+ 1.258e-12 1.197e-12 -11.900 -11.922 -0.022 (0) + Pb2OH+3 5.549e-13 3.543e-13 -12.256 -12.451 -0.195 (0) + PbCl2 5.125e-13 5.128e-13 -12.290 -12.290 0.000 34.97 + PbCl3- 4.704e-16 4.476e-16 -15.327 -15.349 -0.022 65.96 + PbCl4-2 2.874e-19 2.354e-19 -18.542 -18.628 -0.087 101.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Aragonite -1.48 -9.82 -8.34 CaCO3 - Calcite -1.34 -9.82 -8.48 CaCO3 - Cerussite -1.73 -14.86 -13.13 PbCO3 - CH4(g) -147.07 -149.87 -2.80 CH4 - CO2(g) -8.97 -10.43 -1.47 CO2 + Aragonite -1.65 -9.98 -8.34 CaCO3 + Calcite -1.50 -9.98 -8.48 CaCO3 + Cerussite -1.77 -14.90 -13.13 PbCO3 + CH4(g) -147.19 -149.99 -2.80 CH4 + CO2(g) -9.08 -10.55 -1.47 CO2 H2(g) -41.01 -44.11 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite 0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -0.38 12.26 12.64 PbO + Hydrocerussite -0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -0.30 12.33 12.64 PbO O2(g) -1.27 -4.17 -2.89 O2 - Pb -32.83 14.34 47.17 Pb - Pb(OH)2 4.11 12.26 8.15 Pb(OH)2 + Pb -32.76 14.42 47.17 Pb + Pb(OH)2 4.18 12.33 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7436,38 +7436,38 @@ Mixture 7. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite -1.46 -9.94 -8.48 3.161e-07 -3.161e-07 -Cerussite -1.85 -14.98 -13.13 0.000e+00 0.000e+00 -Hydrocerussite 0.00 -5.82 -5.82 3.513e-08 9.928e-07 9.576e-07 -Litharge -0.14 12.49 12.64 0.000e+00 0.000e+00 +Calcite -1.53 -10.01 -8.48 2.114e-07 -2.114e-07 +Cerussite -1.86 -14.99 -13.13 0.000e+00 0.000e+00 +Hydrocerussite 0.00 -5.82 -5.82 6.300e-08 5.743e-07 5.113e-07 +Litharge -0.12 12.51 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - -1.864e-15 Surface + diffuse layer charge, eq + -1.285e-15 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.840e-01 psi, V - 7.162e+00 -F*psi/RT - 1.289e+03 exp(-F*psi/RT) + -1.842e-01 psi, V + 7.168e+00 -F*psi/RT + 1.298e+03 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.578e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.819e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.587e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.829e+01 (= c_DL / c_free if z is +1). Element Moles - C 2.3227e-10 - Ca 4.9996e-04 - Cl 3.6158e-08 - H 4.1460e-07 - O 4.7657e-07 - Pb 2.6830e-07 + C 1.7931e-10 + Ca 4.9994e-04 + Cl 3.6203e-08 + H 4.7751e-07 + O 5.3935e-07 + Pb 3.2029e-07 Sura 1.000e-03 moles @@ -7480,99 +7480,99 @@ Sura Elements Molality Moles - C 6.468e-07 6.468e-11 - Ca 7.018e-04 7.019e-08 - Cl 1.132e-03 1.132e-07 - Pb 3.404e-05 3.404e-09 + C 5.597e-07 5.598e-11 + Ca 6.966e-04 6.967e-08 + Cl 1.138e-03 1.138e-07 + Pb 3.512e-05 3.512e-09 ----------------------------Description of solution---------------------------- - pH = 10.389 Charge balance - pe = 10.014 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 210 + pH = 10.367 Charge balance + pe = 10.037 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 208 Density (g/cm³) = 0.99712 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89074 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.103e-03 + Ionic strength (mol/kgw) = 2.089e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 3.377e-04 - Total CO2 (mol/kg) = 6.468e-07 + Total alkalinity (eq/kg) = 3.259e-04 + Total CO2 (mol/kg) = 5.597e-07 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.802e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 + Electrical balance (eq) = -7.145e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 1 (16 overall) - Total H = 1.110256e-02 - Total O = 5.551302e-03 + Total H = 1.110201e-02 + Total O = 5.551028e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.610e-04 2.480e-04 -3.583 -3.606 -0.022 -4.09 - H+ 4.280e-11 4.081e-11 -10.369 -10.389 -0.021 0.00 + OH- 2.477e-04 2.354e-04 -3.606 -3.628 -0.022 -4.09 + H+ 4.507e-11 4.299e-11 -10.346 -10.367 -0.021 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -149.626 -149.626 0.000 35.46 -C(4) 6.468e-07 - CO3-2 2.471e-07 2.025e-07 -6.607 -6.694 -0.087 -3.88 - CaCO3 1.947e-07 1.948e-07 -6.711 -6.710 0.000 -14.60 - HCO3- 1.852e-07 1.762e-07 -6.732 -6.754 -0.022 24.59 - PbCO3 1.830e-08 1.831e-08 -7.738 -7.737 0.000 (0) - CaHCO3+ 1.353e-09 1.288e-09 -8.869 -8.890 -0.021 9.68 - CO2 1.617e-11 1.617e-11 -10.791 -10.791 0.000 34.43 - Pb(CO3)2-2 1.141e-11 9.313e-12 -10.943 -11.031 -0.088 (0) - PbHCO3+ 7.663e-13 7.284e-13 -12.116 -12.138 -0.022 (0) - (CO2)2 4.799e-24 4.801e-24 -23.319 -23.319 0.000 68.87 -Ca 7.018e-04 - Ca+2 6.992e-04 5.727e-04 -3.155 -3.242 -0.087 -18.09 - CaOH+ 2.450e-06 2.329e-06 -5.611 -5.633 -0.022 (0) - CaCO3 1.947e-07 1.948e-07 -6.711 -6.710 0.000 -14.60 - CaHCO3+ 1.353e-09 1.288e-09 -8.869 -8.890 -0.021 9.68 -Cl 1.132e-03 - Cl- 1.132e-03 1.076e-03 -2.946 -2.968 -0.022 18.09 - PbCl+ 2.345e-10 2.229e-10 -9.630 -9.652 -0.022 7.96 - PbCl2 3.799e-13 3.800e-13 -12.420 -12.420 0.000 34.97 - HCl 1.510e-14 1.513e-14 -13.821 -13.820 0.001 (0) - PbCl3- 3.417e-16 3.248e-16 -15.466 -15.488 -0.022 65.97 - PbCl4-2 2.049e-19 1.673e-19 -18.688 -18.777 -0.088 101.40 + CH4 0.000e+00 0.000e+00 -149.651 -149.650 0.000 35.46 +C(4) 5.597e-07 + CO3-2 2.104e-07 1.725e-07 -6.677 -6.763 -0.086 -3.88 + HCO3- 1.662e-07 1.581e-07 -6.779 -6.801 -0.022 24.59 + CaCO3 1.648e-07 1.649e-07 -6.783 -6.783 0.000 -14.60 + PbCO3 1.796e-08 1.797e-08 -7.746 -7.745 0.000 (0) + CaHCO3+ 3.646e-10 3.470e-10 -9.438 -9.460 -0.021 122.65 + CO2 1.528e-11 1.529e-11 -10.816 -10.816 0.000 34.43 + Pb(CO3)2-2 9.532e-12 7.786e-12 -11.021 -11.109 -0.088 (0) + PbHCO3+ 7.921e-13 7.530e-13 -12.101 -12.123 -0.022 (0) + (CO2)2 4.287e-24 4.289e-24 -23.368 -23.368 0.000 68.87 +Ca 6.966e-04 + Ca+2 6.941e-04 5.689e-04 -3.159 -3.245 -0.086 -18.09 + CaOH+ 2.310e-06 2.196e-06 -5.636 -5.658 -0.022 (0) + CaCO3 1.648e-07 1.649e-07 -6.783 -6.783 0.000 -14.60 + CaHCO3+ 3.646e-10 3.470e-10 -9.438 -9.460 -0.021 122.65 +Cl 1.138e-03 + Cl- 1.138e-03 1.081e-03 -2.944 -2.966 -0.022 18.09 + PbCl+ 2.714e-10 2.580e-10 -9.566 -9.588 -0.022 7.96 + PbCl2 4.420e-13 4.422e-13 -12.355 -12.354 0.000 34.97 + HCl 1.598e-14 1.601e-14 -13.796 -13.795 0.001 (0) + PbCl3- 3.995e-16 3.798e-16 -15.398 -15.420 -0.022 65.96 + PbCl4-2 2.407e-19 1.966e-19 -18.619 -18.706 -0.088 101.40 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.956 -43.956 0.000 28.61 O(0) 6.813e-05 O2 3.406e-05 3.408e-05 -4.468 -4.467 0.000 30.40 -Pb 3.404e-05 - Pb(OH)2 2.368e-05 2.369e-05 -4.626 -4.625 0.000 (0) - Pb(OH)3- 7.012e-06 6.665e-06 -5.154 -5.176 -0.022 (0) - PbOH+ 2.615e-06 2.486e-06 -5.583 -5.605 -0.022 (0) - Pb(OH)4-2 4.583e-07 3.741e-07 -6.339 -6.427 -0.088 (0) - Pb3(OH)4+2 8.197e-08 6.691e-08 -7.086 -7.174 -0.088 (0) - PbCO3 1.830e-08 1.831e-08 -7.738 -7.737 0.000 (0) - Pb+2 6.374e-09 5.203e-09 -8.196 -8.284 -0.088 -15.50 - PbCl+ 2.345e-10 2.229e-10 -9.630 -9.652 -0.022 7.96 - Pb(CO3)2-2 1.141e-11 9.313e-12 -10.943 -11.031 -0.088 (0) - PbHCO3+ 7.663e-13 7.284e-13 -12.116 -12.138 -0.022 (0) - Pb2OH+3 4.572e-13 2.896e-13 -12.340 -12.538 -0.198 (0) - PbCl2 3.799e-13 3.800e-13 -12.420 -12.420 0.000 34.97 - PbCl3- 3.417e-16 3.248e-16 -15.466 -15.488 -0.022 65.97 - PbCl4-2 2.049e-19 1.673e-19 -18.688 -18.777 -0.088 101.40 +Pb 3.512e-05 + Pb(OH)2 2.459e-05 2.460e-05 -4.609 -4.609 0.000 (0) + Pb(OH)3- 6.910e-06 6.569e-06 -5.161 -5.182 -0.022 (0) + PbOH+ 2.860e-06 2.719e-06 -5.544 -5.566 -0.022 (0) + Pb(OH)4-2 4.285e-07 3.500e-07 -6.368 -6.456 -0.088 (0) + Pb3(OH)4+2 1.017e-07 8.310e-08 -6.993 -7.080 -0.088 (0) + PbCO3 1.796e-08 1.797e-08 -7.746 -7.745 0.000 (0) + Pb+2 7.339e-09 5.995e-09 -8.134 -8.222 -0.088 -15.50 + PbCl+ 2.714e-10 2.580e-10 -9.566 -9.588 -0.022 7.96 + Pb(CO3)2-2 9.532e-12 7.786e-12 -11.021 -11.109 -0.088 (0) + PbHCO3+ 7.921e-13 7.530e-13 -12.101 -12.123 -0.022 (0) + Pb2OH+3 5.752e-13 3.648e-13 -12.240 -12.438 -0.198 (0) + PbCl2 4.420e-13 4.422e-13 -12.355 -12.354 0.000 34.97 + PbCl3- 3.995e-16 3.798e-16 -15.398 -15.420 -0.022 65.96 + PbCl4-2 2.407e-19 1.966e-19 -18.619 -18.706 -0.088 101.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Aragonite -1.60 -9.94 -8.34 CaCO3 - Calcite -1.46 -9.94 -8.48 CaCO3 - Cerussite -1.85 -14.98 -13.13 PbCO3 - CH4(g) -146.82 -149.63 -2.80 CH4 - CO2(g) -9.32 -10.79 -1.47 CO2 + Aragonite -1.67 -10.01 -8.34 CaCO3 + Calcite -1.53 -10.01 -8.48 CaCO3 + Cerussite -1.86 -14.99 -13.13 PbCO3 + CH4(g) -146.85 -149.65 -2.80 CH4 + CO2(g) -9.35 -10.82 -1.47 CO2 H2(g) -40.86 -43.96 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Hydrocerussite 0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -0.14 12.49 12.64 PbO + Litharge -0.12 12.51 12.64 PbO O2(g) -1.58 -4.47 -2.89 O2 - Pb -32.44 14.73 47.17 Pb - Pb(OH)2 4.34 12.49 8.15 Pb(OH)2 + Pb -32.43 14.74 47.17 Pb + Pb(OH)2 4.36 12.51 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7592,39 +7592,39 @@ Mixture 8. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite -1.49 -9.97 -8.48 0.000e+00 0.000e+00 +Calcite -1.53 -10.01 -8.48 0.000e+00 0.000e+00 Cerussite -1.92 -15.05 -13.13 0.000e+00 0.000e+00 -Hydrocerussite 0.00 -5.82 -5.82 6.804e-07 7.314e-07 5.101e-08 -Litharge 0.00 12.64 12.64 3.422e-08 2.680e-06 2.646e-06 -Pb 0.00 47.17 47.17 1.000e+01 1.000e+01 -6.168e-06 +Hydrocerussite -0.00 -5.82 -5.82 4.102e-07 4.346e-07 2.434e-08 +Litharge -0.00 12.64 12.64 2.049e-07 3.277e-06 3.072e-06 +Pb -0.00 47.17 47.17 1.000e+01 1.000e+01 -6.168e-06 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - 1.349e-14 Surface + diffuse layer charge, eq + 1.388e-14 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.832e-01 psi, V - 7.129e+00 -F*psi/RT - 1.248e+03 exp(-F*psi/RT) + -1.834e-01 psi, V + 7.137e+00 -F*psi/RT + 1.258e+03 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.536e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.773e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.547e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.785e+01 (= c_DL / c_free if z is +1). Element Moles - C 2.0813e-10 - Ca 4.9992e-04 - Cl 3.6187e-08 - H 6.3048e-07 - O 6.3107e-07 - Pb 4.1533e-07 + C 1.7305e-10 + Ca 4.9990e-04 + Cl 3.6223e-08 + H 6.7536e-07 + O 6.7586e-07 + Pb 4.5383e-07 Sura 1.000e-03 moles @@ -7637,98 +7637,98 @@ Sura Elements Molality Moles - C 5.608e-07 5.604e-11 - Ca 7.257e-04 7.252e-08 - Cl 1.115e-03 1.114e-07 - Pb 4.892e-05 4.889e-09 + C 5.144e-07 5.140e-11 + Ca 7.193e-04 7.188e-08 + Cl 1.121e-03 1.120e-07 + Pb 4.847e-05 4.844e-09 ----------------------------Description of solution---------------------------- - pH = 10.473 Charge balance - pe = -6.222 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 222 + pH = 10.452 Charge balance + pe = -6.201 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 219 Density (g/cm³) = 0.99712 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89076 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.172e-03 + Ionic strength (mol/kgw) = 2.155e-03 Mass of water (kg) = 9.993e-05 - Total alkalinity (eq/kg) = 4.292e-04 - Total CO2 (mol/kg) = 5.608e-07 + Total alkalinity (eq/kg) = 4.120e-04 + Total CO2 (mol/kg) = 5.144e-07 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.384e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.19 + Electrical balance (eq) = 2.950e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.10 Iterations = 1 (16 overall) - Total H = 1.109319e-02 - Total O = 5.546619e-03 + Total H = 1.109401e-02 + Total O = 5.547025e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 3.170e-04 3.009e-04 -3.499 -3.522 -0.023 -4.09 - H+ 3.529e-11 3.363e-11 -10.452 -10.473 -0.021 0.00 + OH- 3.019e-04 2.866e-04 -3.520 -3.543 -0.022 -4.09 + H+ 3.705e-11 3.531e-11 -10.431 -10.452 -0.021 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 2.387e-21 CH4 2.387e-21 2.389e-21 -20.622 -20.622 0.000 35.46 -C(4) 5.608e-07 - CO3-2 2.243e-07 1.833e-07 -6.649 -6.737 -0.088 -3.88 - CaCO3 1.816e-07 1.816e-07 -6.741 -6.741 0.000 -14.60 - HCO3- 1.383e-07 1.314e-07 -6.859 -6.881 -0.022 24.59 +C(4) 5.144e-07 + CO3-2 2.034e-07 1.663e-07 -6.692 -6.779 -0.087 -3.88 + CaCO3 1.634e-07 1.635e-07 -6.787 -6.786 0.000 -14.60 + HCO3- 1.317e-07 1.252e-07 -6.881 -6.902 -0.022 24.59 PbCO3 1.556e-08 1.557e-08 -7.808 -7.808 0.000 (0) - CaHCO3+ 1.040e-09 9.894e-10 -8.983 -9.005 -0.022 9.68 + CaHCO3+ 2.972e-10 2.827e-10 -9.527 -9.549 -0.022 122.65 CO2 9.937e-12 9.940e-12 -11.003 -11.003 0.000 34.43 - Pb(CO3)2-2 8.807e-12 7.167e-12 -11.055 -11.145 -0.090 (0) - PbHCO3+ 5.373e-13 5.103e-13 -12.270 -12.292 -0.022 (0) + Pb(CO3)2-2 7.984e-12 6.502e-12 -11.098 -11.187 -0.089 (0) + PbHCO3+ 5.640e-13 5.358e-13 -12.249 -12.271 -0.022 (0) (CO2)2 1.813e-24 1.814e-24 -23.742 -23.741 0.000 68.87 -Ca 7.257e-04 - Ca+2 7.224e-04 5.900e-04 -3.141 -3.229 -0.088 -18.09 - CaOH+ 3.065e-06 2.911e-06 -5.514 -5.536 -0.022 (0) - CaCO3 1.816e-07 1.816e-07 -6.741 -6.741 0.000 -14.60 - CaHCO3+ 1.040e-09 9.894e-10 -8.983 -9.005 -0.022 9.68 -Cl 1.115e-03 - Cl- 1.115e-03 1.058e-03 -2.953 -2.975 -0.022 18.09 - PbCl+ 2.169e-10 2.060e-10 -9.664 -9.686 -0.022 7.96 - PbCl2 3.453e-13 3.455e-13 -12.462 -12.462 0.000 34.97 - HCl 1.224e-14 1.226e-14 -13.912 -13.911 0.001 (0) - PbCl3- 3.058e-16 2.905e-16 -15.515 -15.537 -0.022 65.97 - PbCl4-2 1.808e-19 1.472e-19 -18.743 -18.832 -0.090 101.40 +Ca 7.193e-04 + Ca+2 7.162e-04 5.853e-04 -3.145 -3.233 -0.088 -18.09 + CaOH+ 2.896e-06 2.751e-06 -5.538 -5.561 -0.022 (0) + CaCO3 1.634e-07 1.635e-07 -6.787 -6.786 0.000 -14.60 + CaHCO3+ 2.972e-10 2.827e-10 -9.527 -9.549 -0.022 122.65 +Cl 1.121e-03 + Cl- 1.121e-03 1.064e-03 -2.951 -2.973 -0.022 18.09 + PbCl+ 2.403e-10 2.283e-10 -9.619 -9.642 -0.022 7.96 + PbCl2 3.848e-13 3.850e-13 -12.415 -12.415 0.000 34.97 + HCl 1.292e-14 1.295e-14 -13.889 -13.888 0.001 (0) + PbCl3- 3.426e-16 3.255e-16 -15.465 -15.487 -0.022 65.97 + PbCl4-2 2.036e-19 1.658e-19 -18.691 -18.780 -0.089 101.40 H(0) 4.451e-12 H2 2.225e-12 2.226e-12 -11.653 -11.652 0.000 28.61 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -69.075 -69.075 0.000 30.40 -Pb 4.892e-05 +Pb 4.847e-05 Pb(OH)2 3.276e-05 3.277e-05 -4.485 -4.484 0.000 (0) - Pb(OH)3- 1.178e-05 1.119e-05 -4.929 -4.951 -0.022 (0) - PbOH+ 2.983e-06 2.834e-06 -5.525 -5.548 -0.022 (0) - Pb(OH)4-2 9.364e-07 7.620e-07 -6.029 -6.118 -0.090 (0) - Pb3(OH)4+2 1.478e-07 1.203e-07 -6.830 -6.920 -0.090 (0) + Pb(OH)3- 1.122e-05 1.066e-05 -4.950 -4.972 -0.022 (0) + PbOH+ 3.132e-06 2.975e-06 -5.504 -5.527 -0.022 (0) + Pb(OH)4-2 8.489e-07 6.913e-07 -6.071 -6.160 -0.089 (0) + Pb3(OH)4+2 1.628e-07 1.326e-07 -6.788 -6.878 -0.089 (0) PbCO3 1.556e-08 1.557e-08 -7.808 -7.808 0.000 (0) - Pb+2 6.007e-09 4.888e-09 -8.221 -8.311 -0.090 -15.49 - PbCl+ 2.169e-10 2.060e-10 -9.664 -9.686 -0.022 7.96 - Pb(CO3)2-2 8.807e-12 7.167e-12 -11.055 -11.145 -0.090 (0) - PbHCO3+ 5.373e-13 5.103e-13 -12.270 -12.292 -0.022 (0) - Pb2OH+3 4.931e-13 3.101e-13 -12.307 -12.509 -0.201 (0) - PbCl2 3.453e-13 3.455e-13 -12.462 -12.462 0.000 34.97 - PbCl3- 3.058e-16 2.905e-16 -15.515 -15.537 -0.022 65.97 - PbCl4-2 1.808e-19 1.472e-19 -18.743 -18.832 -0.090 101.40 + Pb+2 6.616e-09 5.388e-09 -8.179 -8.269 -0.089 -15.49 + PbCl+ 2.403e-10 2.283e-10 -9.619 -9.642 -0.022 7.96 + Pb(CO3)2-2 7.984e-12 6.502e-12 -11.098 -11.187 -0.089 (0) + Pb2OH+3 5.695e-13 3.588e-13 -12.244 -12.445 -0.201 (0) + PbHCO3+ 5.640e-13 5.358e-13 -12.249 -12.271 -0.022 (0) + PbCl2 3.848e-13 3.850e-13 -12.415 -12.415 0.000 34.97 + PbCl3- 3.426e-16 3.255e-16 -15.465 -15.487 -0.022 65.97 + PbCl4-2 2.036e-19 1.658e-19 -18.691 -18.780 -0.089 101.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Aragonite -1.63 -9.97 -8.34 CaCO3 - Calcite -1.49 -9.97 -8.48 CaCO3 + Aragonite -1.68 -10.01 -8.34 CaCO3 + Calcite -1.53 -10.01 -8.48 CaCO3 Cerussite -1.92 -15.05 -13.13 PbCO3 CH4(g) -17.82 -20.62 -2.80 CH4 CO2(g) -9.53 -11.00 -1.47 CO2 H2(g) -8.55 -11.65 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite 0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge 0.00 12.64 12.64 PbO + Hydrocerussite -0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -0.00 12.64 12.64 PbO O2(g) -66.18 -69.08 -2.89 O2 - Pb 0.00 47.17 47.17 Pb + Pb -0.00 47.17 47.17 Pb Pb(OH)2 4.49 12.64 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -7748,99 +7748,99 @@ Mixture 9. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite -1.49 -9.97 -8.48 5.636e-08 -5.636e-08 +Calcite -1.53 -10.01 -8.48 4.798e-08 -4.798e-08 Cerussite -1.92 -15.05 -13.13 0.000e+00 0.000e+00 -Hydrocerussite 0.00 -5.82 -5.82 6.728e-08 1.924e-07 1.251e-07 -Litharge 0.00 12.64 12.64 0.000e+00 1.577e-09 1.577e-09 -Pb -0.00 47.17 47.17 1.000e+01 1.000e+01 0.000e+00 +Hydrocerussite 0.00 -5.82 -5.82 8.028e-08 1.935e-07 1.132e-07 +Litharge 0.00 12.64 12.64 0.000e+00 3.300e-09 3.300e-09 +Pb 0.00 47.17 47.17 1.000e+01 1.000e+01 0.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.625e-07 5.625e-11 - Ca 7.233e-04 7.234e-08 - Cl 1.115e-03 1.115e-07 - Pb 4.895e-05 4.895e-09 + C 5.164e-07 5.164e-11 + Ca 7.178e-04 7.178e-08 + Cl 1.120e-03 1.120e-07 + Pb 4.849e-05 4.849e-09 ----------------------------Description of solution---------------------------- - pH = 10.474 Charge balance - pe = -6.223 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 222 + pH = 10.453 Charge balance + pe = -6.202 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 219 Density (g/cm³) = 0.99712 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89076 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.168e-03 + Ionic strength (mol/kgw) = 2.152e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 4.300e-04 - Total CO2 (mol/kg) = 5.625e-07 + Total alkalinity (eq/kg) = 4.129e-04 + Total CO2 (mol/kg) = 5.164e-07 Temperature (°C) = 25.00 - Electrical balance (eq) = -3.702e-13 + Electrical balance (eq) = -3.534e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 1 - Total H = 1.110141e-02 - Total O = 5.550728e-03 + Total H = 1.110142e-02 + Total O = 5.550729e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 3.177e-04 3.017e-04 -3.498 -3.520 -0.023 -4.09 - H+ 3.520e-11 3.355e-11 -10.453 -10.474 -0.021 0.00 + OH- 3.027e-04 2.874e-04 -3.519 -3.541 -0.022 -4.09 + H+ 3.694e-11 3.522e-11 -10.432 -10.453 -0.021 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 2.387e-21 CH4 2.387e-21 2.389e-21 -20.622 -20.622 0.000 35.46 -C(4) 5.625e-07 - CO3-2 2.254e-07 1.842e-07 -6.647 -6.735 -0.088 -3.88 - CaCO3 1.819e-07 1.820e-07 -6.740 -6.740 0.000 -14.60 - HCO3- 1.386e-07 1.318e-07 -6.858 -6.880 -0.022 24.59 +C(4) 5.164e-07 + CO3-2 2.045e-07 1.672e-07 -6.689 -6.777 -0.087 -3.88 + CaCO3 1.640e-07 1.641e-07 -6.785 -6.785 0.000 -14.60 + HCO3- 1.320e-07 1.255e-07 -6.879 -6.901 -0.022 24.59 PbCO3 1.556e-08 1.557e-08 -7.808 -7.808 0.000 (0) - CaHCO3+ 1.040e-09 9.888e-10 -8.983 -9.005 -0.022 9.68 + CaHCO3+ 2.974e-10 2.829e-10 -9.527 -9.548 -0.022 122.65 CO2 9.937e-12 9.940e-12 -11.003 -11.003 0.000 34.43 - Pb(CO3)2-2 8.848e-12 7.202e-12 -11.053 -11.143 -0.089 (0) - PbHCO3+ 5.360e-13 5.091e-13 -12.271 -12.293 -0.022 (0) + Pb(CO3)2-2 8.027e-12 6.538e-12 -11.095 -11.185 -0.089 (0) + PbHCO3+ 5.625e-13 5.343e-13 -12.250 -12.272 -0.022 (0) (CO2)2 1.813e-24 1.814e-24 -23.742 -23.741 0.000 68.87 -Ca 7.233e-04 - Ca+2 7.201e-04 5.882e-04 -3.143 -3.230 -0.088 -18.09 - CaOH+ 3.063e-06 2.909e-06 -5.514 -5.536 -0.022 (0) - CaCO3 1.819e-07 1.820e-07 -6.740 -6.740 0.000 -14.60 - CaHCO3+ 1.040e-09 9.888e-10 -8.983 -9.005 -0.022 9.68 -Cl 1.115e-03 - Cl- 1.115e-03 1.058e-03 -2.953 -2.975 -0.022 18.09 - PbCl+ 2.158e-10 2.050e-10 -9.666 -9.688 -0.022 7.96 - PbCl2 3.436e-13 3.438e-13 -12.464 -12.464 0.000 34.97 - HCl 1.221e-14 1.223e-14 -13.913 -13.912 0.001 (0) - PbCl3- 3.043e-16 2.890e-16 -15.517 -15.539 -0.022 65.97 - PbCl4-2 1.799e-19 1.464e-19 -18.745 -18.834 -0.089 101.40 +Ca 7.178e-04 + Ca+2 7.147e-04 5.842e-04 -3.146 -3.233 -0.088 -18.09 + CaOH+ 2.898e-06 2.753e-06 -5.538 -5.560 -0.022 (0) + CaCO3 1.640e-07 1.641e-07 -6.785 -6.785 0.000 -14.60 + CaHCO3+ 2.974e-10 2.829e-10 -9.527 -9.548 -0.022 122.65 +Cl 1.120e-03 + Cl- 1.120e-03 1.063e-03 -2.951 -2.973 -0.022 18.09 + PbCl+ 2.388e-10 2.268e-10 -9.622 -9.644 -0.022 7.96 + PbCl2 3.821e-13 3.823e-13 -12.418 -12.418 0.000 34.97 + HCl 1.287e-14 1.290e-14 -13.890 -13.889 0.001 (0) + PbCl3- 3.399e-16 3.229e-16 -15.469 -15.491 -0.022 65.97 + PbCl4-2 2.018e-19 1.644e-19 -18.695 -18.784 -0.089 101.40 H(0) 4.451e-12 H2 2.225e-12 2.226e-12 -11.653 -11.652 0.000 28.61 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -69.075 -69.075 0.000 30.40 -Pb 4.895e-05 +Pb 4.849e-05 Pb(OH)2 3.276e-05 3.277e-05 -4.485 -4.484 0.000 (0) - Pb(OH)3- 1.181e-05 1.121e-05 -4.928 -4.950 -0.022 (0) - PbOH+ 2.976e-06 2.827e-06 -5.526 -5.549 -0.022 (0) - Pb(OH)4-2 9.408e-07 7.657e-07 -6.027 -6.116 -0.089 (0) - Pb3(OH)4+2 1.471e-07 1.197e-07 -6.832 -6.922 -0.089 (0) + Pb(OH)3- 1.125e-05 1.069e-05 -4.949 -4.971 -0.022 (0) + PbOH+ 3.123e-06 2.967e-06 -5.505 -5.528 -0.022 (0) + Pb(OH)4-2 8.534e-07 6.951e-07 -6.069 -6.158 -0.089 (0) + Pb3(OH)4+2 1.619e-07 1.319e-07 -6.791 -6.880 -0.089 (0) PbCO3 1.556e-08 1.557e-08 -7.808 -7.808 0.000 (0) - Pb+2 5.977e-09 4.864e-09 -8.224 -8.313 -0.089 -15.49 - PbCl+ 2.158e-10 2.050e-10 -9.666 -9.688 -0.022 7.96 - Pb(CO3)2-2 8.848e-12 7.202e-12 -11.053 -11.143 -0.089 (0) - PbHCO3+ 5.360e-13 5.091e-13 -12.271 -12.293 -0.022 (0) - Pb2OH+3 4.893e-13 3.078e-13 -12.310 -12.512 -0.201 (0) - PbCl2 3.436e-13 3.438e-13 -12.464 -12.464 0.000 34.97 - PbCl3- 3.043e-16 2.890e-16 -15.517 -15.539 -0.022 65.97 - PbCl4-2 1.799e-19 1.464e-19 -18.745 -18.834 -0.089 101.40 + Pb+2 6.579e-09 5.358e-09 -8.182 -8.271 -0.089 -15.49 + PbCl+ 2.388e-10 2.268e-10 -9.622 -9.644 -0.022 7.96 + Pb(CO3)2-2 8.027e-12 6.538e-12 -11.095 -11.185 -0.089 (0) + Pb2OH+3 5.647e-13 3.559e-13 -12.248 -12.449 -0.201 (0) + PbHCO3+ 5.625e-13 5.343e-13 -12.250 -12.272 -0.022 (0) + PbCl2 3.821e-13 3.823e-13 -12.418 -12.418 0.000 34.97 + PbCl3- 3.399e-16 3.229e-16 -15.469 -15.491 -0.022 65.97 + PbCl4-2 2.018e-19 1.644e-19 -18.695 -18.784 -0.089 101.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Aragonite -1.63 -9.97 -8.34 CaCO3 - Calcite -1.49 -9.97 -8.48 CaCO3 + Aragonite -1.67 -10.01 -8.34 CaCO3 + Calcite -1.53 -10.01 -8.48 CaCO3 Cerussite -1.92 -15.05 -13.13 PbCO3 CH4(g) -17.82 -20.62 -2.80 CH4 CO2(g) -9.53 -11.00 -1.47 CO2 @@ -7849,7 +7849,7 @@ Pb 4.895e-05 Hydrocerussite 0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 Litharge 0.00 12.64 12.64 PbO O2(g) -66.18 -69.08 -2.89 O2 - Pb -0.00 47.17 47.17 Pb + Pb 0.00 47.17 47.17 Pb Pb(OH)2 4.49 12.64 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -7869,109 +7869,109 @@ Mixture 10. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite -1.48 -9.96 -8.48 5.706e-08 -5.706e-08 +Calcite -1.53 -10.01 -8.48 5.633e-08 -5.633e-08 Cerussite -1.92 -15.05 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -0.00 -5.82 -5.82 5.391e-08 1.016e-07 4.772e-08 -Litharge -0.00 12.63 12.64 0.000e+00 0.000e+00 -Pb 0.00 47.17 47.17 1.000e+01 1.000e+01 1.776e-15 +Hydrocerussite 0.00 -5.82 -5.82 5.424e-08 1.011e-07 4.684e-08 +Litharge 0.00 12.64 12.64 0.000e+00 1.774e-12 1.774e-12 +Pb 0.00 47.17 47.17 1.000e+01 1.000e+01 0.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.645e-07 5.645e-11 - Ca 7.232e-04 7.232e-08 - Cl 1.114e-03 1.114e-07 - Pb 4.888e-05 4.888e-09 + C 5.180e-07 5.180e-11 + Ca 7.179e-04 7.179e-08 + Cl 1.119e-03 1.119e-07 + Pb 4.851e-05 4.851e-09 ----------------------------Description of solution---------------------------- - pH = 10.475 Charge balance - pe = -6.224 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 222 + pH = 10.454 Charge balance + pe = -6.203 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 219 Density (g/cm³) = 0.99712 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89076 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.167e-03 + Ionic strength (mol/kgw) = 2.152e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 4.302e-04 - Total CO2 (mol/kg) = 5.645e-07 + Total alkalinity (eq/kg) = 4.136e-04 + Total CO2 (mol/kg) = 5.180e-07 Temperature (°C) = 25.00 - Electrical balance (eq) = -1.011e-13 + Electrical balance (eq) = -2.221e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 1 - Total H = 1.110135e-02 - Total O = 5.550695e-03 + Total H = 1.110134e-02 + Total O = 5.550692e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 3.180e-04 3.019e-04 -3.498 -3.520 -0.023 -4.09 - H+ 3.518e-11 3.353e-11 -10.454 -10.475 -0.021 0.00 + OH- 3.032e-04 2.880e-04 -3.518 -3.541 -0.022 -4.09 + H+ 3.687e-11 3.515e-11 -10.433 -10.454 -0.021 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -C(-4) 2.407e-21 - CH4 2.407e-21 2.408e-21 -20.619 -20.618 0.000 35.46 -C(4) 5.645e-07 - CO3-2 2.263e-07 1.849e-07 -6.645 -6.733 -0.088 -3.88 - CaCO3 1.825e-07 1.826e-07 -6.739 -6.738 0.000 -14.60 - HCO3- 1.390e-07 1.322e-07 -6.857 -6.879 -0.022 24.59 - PbCO3 1.557e-08 1.558e-08 -7.808 -7.807 0.000 (0) - CaHCO3+ 1.042e-09 9.915e-10 -8.982 -9.004 -0.022 9.68 - CO2 9.959e-12 9.962e-12 -11.002 -11.002 0.000 34.43 - Pb(CO3)2-2 8.889e-12 7.235e-12 -11.051 -11.141 -0.089 (0) - PbHCO3+ 5.360e-13 5.091e-13 -12.271 -12.293 -0.022 (0) - (CO2)2 1.821e-24 1.822e-24 -23.740 -23.740 0.000 68.87 -Ca 7.232e-04 - Ca+2 7.199e-04 5.880e-04 -3.143 -3.231 -0.088 -18.09 - CaOH+ 3.065e-06 2.911e-06 -5.514 -5.536 -0.022 (0) - CaCO3 1.825e-07 1.826e-07 -6.739 -6.738 0.000 -14.60 - CaHCO3+ 1.042e-09 9.915e-10 -8.982 -9.004 -0.022 9.68 -Cl 1.114e-03 - Cl- 1.114e-03 1.058e-03 -2.953 -2.976 -0.022 18.09 - PbCl+ 2.150e-10 2.042e-10 -9.668 -9.690 -0.022 7.96 - PbCl2 3.422e-13 3.423e-13 -12.466 -12.466 0.000 34.97 - HCl 1.219e-14 1.222e-14 -13.914 -13.913 0.001 (0) - PbCl3- 3.028e-16 2.876e-16 -15.519 -15.541 -0.022 65.97 - PbCl4-2 1.789e-19 1.456e-19 -18.747 -18.837 -0.089 101.40 -H(0) 4.457e-12 - H2 2.229e-12 2.230e-12 -11.652 -11.652 0.000 28.61 +C(-4) 2.387e-21 + CH4 2.387e-21 2.389e-21 -20.622 -20.622 0.000 35.46 +C(4) 5.180e-07 + CO3-2 2.053e-07 1.678e-07 -6.688 -6.775 -0.087 -3.88 + CaCO3 1.646e-07 1.647e-07 -6.783 -6.783 0.000 -14.60 + HCO3- 1.323e-07 1.258e-07 -6.879 -6.900 -0.022 24.59 + PbCO3 1.556e-08 1.557e-08 -7.808 -7.808 0.000 (0) + CaHCO3+ 2.980e-10 2.835e-10 -9.526 -9.548 -0.022 122.65 + CO2 9.937e-12 9.940e-12 -11.003 -11.003 0.000 34.43 + Pb(CO3)2-2 8.058e-12 6.563e-12 -11.094 -11.183 -0.089 (0) + PbHCO3+ 5.614e-13 5.333e-13 -12.251 -12.273 -0.022 (0) + (CO2)2 1.813e-24 1.814e-24 -23.742 -23.741 0.000 68.87 +Ca 7.179e-04 + Ca+2 7.148e-04 5.843e-04 -3.146 -3.233 -0.088 -18.09 + CaOH+ 2.904e-06 2.759e-06 -5.537 -5.559 -0.022 (0) + CaCO3 1.646e-07 1.647e-07 -6.783 -6.783 0.000 -14.60 + CaHCO3+ 2.980e-10 2.835e-10 -9.526 -9.548 -0.022 122.65 +Cl 1.119e-03 + Cl- 1.119e-03 1.063e-03 -2.951 -2.973 -0.022 18.09 + PbCl+ 2.378e-10 2.259e-10 -9.624 -9.646 -0.022 7.96 + PbCl2 3.804e-13 3.806e-13 -12.420 -12.420 0.000 34.97 + HCl 1.284e-14 1.287e-14 -13.891 -13.890 0.001 (0) + PbCl3- 3.383e-16 3.214e-16 -15.471 -15.493 -0.022 65.97 + PbCl4-2 2.007e-19 1.635e-19 -18.697 -18.786 -0.089 101.40 +H(0) 4.451e-12 + H2 2.225e-12 2.226e-12 -11.653 -11.652 0.000 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -69.077 -69.077 0.000 30.40 -Pb 4.888e-05 - Pb(OH)2 3.271e-05 3.273e-05 -4.485 -4.485 0.000 (0) - Pb(OH)3- 1.180e-05 1.121e-05 -4.928 -4.950 -0.022 (0) - PbOH+ 2.969e-06 2.820e-06 -5.527 -5.550 -0.022 (0) - Pb(OH)4-2 9.409e-07 7.658e-07 -6.026 -6.116 -0.089 (0) - Pb3(OH)4+2 1.462e-07 1.190e-07 -6.835 -6.925 -0.089 (0) - PbCO3 1.557e-08 1.558e-08 -7.808 -7.807 0.000 (0) - Pb+2 5.958e-09 4.849e-09 -8.225 -8.314 -0.089 -15.49 - PbCl+ 2.150e-10 2.042e-10 -9.668 -9.690 -0.022 7.96 - Pb(CO3)2-2 8.889e-12 7.235e-12 -11.051 -11.141 -0.089 (0) - PbHCO3+ 5.360e-13 5.091e-13 -12.271 -12.293 -0.022 (0) - Pb2OH+3 4.866e-13 3.062e-13 -12.313 -12.514 -0.201 (0) - PbCl2 3.422e-13 3.423e-13 -12.466 -12.466 0.000 34.97 - PbCl3- 3.028e-16 2.876e-16 -15.519 -15.541 -0.022 65.97 - PbCl4-2 1.789e-19 1.456e-19 -18.747 -18.837 -0.089 101.40 + O2 0.000e+00 0.000e+00 -69.075 -69.075 0.000 30.40 +Pb 4.851e-05 + Pb(OH)2 3.276e-05 3.277e-05 -4.485 -4.484 0.000 (0) + Pb(OH)3- 1.127e-05 1.071e-05 -4.948 -4.970 -0.022 (0) + PbOH+ 3.117e-06 2.961e-06 -5.506 -5.529 -0.022 (0) + Pb(OH)4-2 8.567e-07 6.978e-07 -6.067 -6.156 -0.089 (0) + Pb3(OH)4+2 1.613e-07 1.314e-07 -6.792 -6.882 -0.089 (0) + PbCO3 1.556e-08 1.557e-08 -7.808 -7.808 0.000 (0) + Pb+2 6.554e-09 5.338e-09 -8.183 -8.273 -0.089 -15.49 + PbCl+ 2.378e-10 2.259e-10 -9.624 -9.646 -0.022 7.96 + Pb(CO3)2-2 8.058e-12 6.563e-12 -11.094 -11.183 -0.089 (0) + Pb2OH+3 5.615e-13 3.539e-13 -12.251 -12.451 -0.201 (0) + PbHCO3+ 5.614e-13 5.333e-13 -12.251 -12.273 -0.022 (0) + PbCl2 3.804e-13 3.806e-13 -12.420 -12.420 0.000 34.97 + PbCl3- 3.383e-16 3.214e-16 -15.471 -15.493 -0.022 65.97 + PbCl4-2 2.007e-19 1.635e-19 -18.697 -18.786 -0.089 101.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Aragonite -1.63 -9.96 -8.34 CaCO3 - Calcite -1.48 -9.96 -8.48 CaCO3 + Aragonite -1.67 -10.01 -8.34 CaCO3 + Calcite -1.53 -10.01 -8.48 CaCO3 Cerussite -1.92 -15.05 -13.13 PbCO3 CH4(g) -17.82 -20.62 -2.80 CH4 CO2(g) -9.53 -11.00 -1.47 CO2 H2(g) -8.55 -11.65 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite -0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -0.00 12.63 12.64 PbO + Hydrocerussite 0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge 0.00 12.64 12.64 PbO O2(g) -66.18 -69.08 -2.89 O2 Pb 0.00 47.17 47.17 Pb - Pb(OH)2 4.48 12.63 8.15 Pb(OH)2 + Pb(OH)2 4.49 12.64 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7985,24 +7985,24 @@ Using solution 0. Solution after simulation 4. Elements Molality Moles C 1.000e-03 1.000e-07 - Ca 9.959e-04 9.959e-08 + Ca 9.957e-04 9.957e-08 Cl 1.000e-03 1.000e-07 ----------------------------Description of solution---------------------------- - pH = 8.002 Charge balance - pe = 12.620 Adjusted to redox equilibrium + pH = 7.997 Charge balance + pe = 12.625 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 222 Density (g/cm³) = 0.99715 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89160 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.957e-03 + Ionic strength (mol/kgw) = 2.970e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 9.918e-04 + Total alkalinity (eq/kg) = 9.914e-04 Total CO2 (mol/kg) = 1.000e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = -2.198e-20 + Electrical balance (eq) = -2.241e-20 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 0 Total H = 1.110134e-02 @@ -8013,29 +8013,29 @@ Using solution 0. Solution after simulation 4. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.080e-06 1.017e-06 -5.967 -5.993 -0.026 -4.08 - H+ 1.052e-08 9.954e-09 -7.978 -8.002 -0.024 0.00 + OH- 1.067e-06 1.004e-06 -5.972 -5.998 -0.026 -4.08 + H+ 1.065e-08 1.008e-08 -7.973 -7.997 -0.024 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.279 -145.278 0.000 35.46 + CH4 0.000e+00 0.000e+00 -145.270 -145.270 0.000 35.46 C(4) 1.000e-03 - HCO3- 9.593e-04 9.050e-04 -3.018 -3.043 -0.025 24.60 - CO2 2.025e-05 2.026e-05 -4.694 -4.693 0.000 34.43 - CaHCO3+ 9.500e-06 8.968e-06 -5.022 -5.047 -0.025 9.69 + HCO3- 9.655e-04 9.108e-04 -3.015 -3.041 -0.025 24.60 + CO2 2.063e-05 2.064e-05 -4.685 -4.685 0.000 34.43 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CO3-2 5.383e-06 4.264e-06 -5.269 -5.370 -0.101 -3.85 - (CO2)2 7.526e-12 7.531e-12 -11.123 -11.123 0.000 68.87 -Ca 9.959e-04 - Ca+2 9.808e-04 7.767e-04 -3.008 -3.110 -0.101 -18.07 - CaHCO3+ 9.500e-06 8.968e-06 -5.022 -5.047 -0.025 9.69 + CO3-2 5.353e-06 4.238e-06 -5.271 -5.373 -0.101 -3.85 + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + (CO2)2 7.814e-12 7.819e-12 -11.107 -11.107 0.000 68.87 +Ca 9.957e-04 + Ca+2 9.872e-04 7.814e-04 -3.006 -3.107 -0.102 -18.07 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.374e-08 1.295e-08 -7.862 -7.888 -0.026 (0) + CaHCO3+ 2.908e-06 2.745e-06 -5.536 -5.561 -0.025 122.66 + CaOH+ 1.366e-08 1.287e-08 -7.865 -7.891 -0.026 (0) Cl 1.000e-03 - Cl- 1.000e-03 9.419e-04 -3.000 -3.026 -0.026 18.10 - HCl 3.220e-12 3.230e-12 -11.492 -11.491 0.001 (0) + Cl- 1.000e-03 9.418e-04 -3.000 -3.026 -0.026 18.10 + HCl 3.260e-12 3.270e-12 -11.487 -11.485 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 -O(0) 5.109e-04 +O(0) 5.108e-04 O2 2.554e-04 2.556e-04 -3.593 -3.592 0.000 30.40 ------------------------------Saturation indices------------------------------- @@ -8044,8 +8044,8 @@ O(0) 5.109e-04 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -142.48 -145.28 -2.80 CH4 - CO2(g) -3.23 -4.69 -1.47 CO2 + CH4(g) -142.47 -145.27 -2.80 CH4 + CO2(g) -3.22 -4.69 -1.47 CO2 H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O O2(g) -0.70 -3.59 -2.89 O2 @@ -8068,38 +8068,38 @@ Mixture 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite -0.03 -8.51 -8.48 0.000e+00 0.000e+00 -Cerussite -1.33 -14.46 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -1.48 -7.30 -5.82 0.000e+00 0.000e+00 -Litharge -5.62 7.01 12.64 0.000e+00 0.000e+00 +Calcite -0.04 -8.52 -8.48 0.000e+00 0.000e+00 +Cerussite -1.40 -14.53 -13.13 0.000e+00 0.000e+00 +Hydrocerussite -1.55 -7.37 -5.82 0.000e+00 0.000e+00 +Litharge -5.69 6.94 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - -2.799e-16 Surface + diffuse layer charge, eq + 3.233e-16 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.764e-01 psi, V - 6.868e+00 -F*psi/RT - 9.607e+02 exp(-F*psi/RT) + -1.765e-01 psi, V + 6.870e+00 -F*psi/RT + 9.634e+02 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.202e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.435e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.204e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.437e+01 (= c_DL / c_free if z is +1). Element Moles - C 2.2761e-07 - Ca 5.0013e-04 - Cl 3.7659e-08 - H 2.0881e-07 - O 1.0977e-06 - Pb 6.7774e-10 + C 1.0319e-07 + Ca 5.0007e-04 + Cl 3.7764e-08 + H 8.4527e-08 + O 7.2447e-07 + Pb 5.8482e-10 Sura 1.000e-03 moles @@ -8112,99 +8112,99 @@ Sura Elements Molality Moles - C 8.836e-04 8.836e-08 - Ca 9.501e-04 9.501e-08 - Cl 1.019e-03 1.019e-07 - Pb 6.528e-08 6.528e-12 + C 8.688e-04 8.688e-08 + Ca 9.433e-04 9.433e-08 + Cl 1.022e-03 1.022e-07 + Pb 5.546e-08 5.546e-12 ----------------------------Description of solution---------------------------- - pH = 8.044 Charge balance - pe = 12.571 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 214 + pH = 8.041 Charge balance + pe = 12.574 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 213 Density (g/cm³) = 0.99715 Volume (L) = 0.00010 - Viscosity (mPa s) = 0.89152 + Viscosity (mPa s) = 0.89151 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.823e-03 + Ionic strength (mol/kgw) = 2.815e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 8.790e-04 - Total CO2 (mol/kg) = 8.836e-04 + Total alkalinity (eq/kg) = 8.641e-04 + Total CO2 (mol/kg) = 8.688e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.463e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 + Electrical balance (eq) = 1.591e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 1 (15 overall) - Total H = 1.110130e-02 - Total O = 5.550916e-03 + Total H = 1.110128e-02 + Total O = 5.550906e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.187e-06 1.119e-06 -5.926 -5.951 -0.026 -4.09 - H+ 9.547e-09 9.046e-09 -8.020 -8.044 -0.023 0.00 + OH- 1.179e-06 1.111e-06 -5.929 -5.954 -0.026 -4.09 + H+ 9.610e-09 9.106e-09 -8.017 -8.041 -0.023 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.313 -145.313 0.000 35.46 -C(4) 8.836e-04 - HCO3- 8.487e-04 8.017e-04 -3.071 -3.096 -0.025 24.60 - CO2 1.630e-05 1.631e-05 -4.788 -4.788 0.000 34.43 - CaHCO3+ 8.068e-06 7.625e-06 -5.093 -5.118 -0.025 9.69 - CO3-2 5.221e-06 4.156e-06 -5.282 -5.381 -0.099 -3.85 - CaCO3 5.202e-06 5.205e-06 -5.284 -5.284 0.000 -14.60 - PbCO3 6.081e-08 6.085e-08 -7.216 -7.216 0.000 (0) - Pb(CO3)2-2 8.020e-10 6.353e-10 -9.096 -9.197 -0.101 (0) - PbHCO3+ 5.687e-10 5.365e-10 -9.245 -9.270 -0.025 (0) - (CO2)2 4.877e-12 4.880e-12 -11.312 -11.312 0.000 68.87 -Ca 9.501e-04 - Ca+2 9.368e-04 7.455e-04 -3.028 -3.128 -0.099 -18.07 - CaHCO3+ 8.068e-06 7.625e-06 -5.093 -5.118 -0.025 9.69 - CaCO3 5.202e-06 5.205e-06 -5.284 -5.284 0.000 -14.60 - CaOH+ 1.450e-08 1.368e-08 -7.839 -7.864 -0.025 (0) -Cl 1.019e-03 - Cl- 1.019e-03 9.609e-04 -2.992 -3.017 -0.025 18.09 - PbCl+ 3.416e-11 3.223e-11 -10.466 -10.492 -0.025 7.97 - HCl 2.986e-12 2.994e-12 -11.525 -11.524 0.001 (0) - PbCl2 4.905e-14 4.908e-14 -13.309 -13.309 0.000 34.97 - PbCl3- 3.971e-17 3.747e-17 -16.401 -16.426 -0.025 65.97 - PbCl4-2 2.175e-20 1.723e-20 -19.662 -19.764 -0.101 101.43 + CH4 0.000e+00 0.000e+00 -145.315 -145.314 0.000 35.46 +C(4) 8.688e-04 + HCO3- 8.399e-04 7.934e-04 -3.076 -3.101 -0.025 24.60 + CO2 1.624e-05 1.624e-05 -4.789 -4.789 0.000 34.43 + CO3-2 5.131e-06 4.086e-06 -5.290 -5.389 -0.099 -3.85 + CaCO3 5.109e-06 5.112e-06 -5.292 -5.291 0.000 -14.60 + CaHCO3+ 2.412e-06 2.279e-06 -5.618 -5.642 -0.024 122.65 + PbCO3 5.164e-08 5.167e-08 -7.287 -7.287 0.000 (0) + Pb(CO3)2-2 6.693e-10 5.304e-10 -9.174 -9.275 -0.101 (0) + PbHCO3+ 4.861e-10 4.586e-10 -9.313 -9.339 -0.025 (0) + (CO2)2 4.841e-12 4.844e-12 -11.315 -11.315 0.000 68.87 +Ca 9.433e-04 + Ca+2 9.357e-04 7.448e-04 -3.029 -3.128 -0.099 -18.07 + CaCO3 5.109e-06 5.112e-06 -5.292 -5.291 0.000 -14.60 + CaHCO3+ 2.412e-06 2.279e-06 -5.618 -5.642 -0.024 122.65 + CaOH+ 1.439e-08 1.357e-08 -7.842 -7.867 -0.025 (0) +Cl 1.022e-03 + Cl- 1.022e-03 9.643e-04 -2.990 -3.016 -0.025 18.09 + PbCl+ 2.961e-11 2.794e-11 -10.529 -10.554 -0.025 7.97 + HCl 3.017e-12 3.025e-12 -11.520 -11.519 0.001 (0) + PbCl2 4.267e-14 4.270e-14 -13.370 -13.370 0.000 34.97 + PbCl3- 3.467e-17 3.271e-17 -16.460 -16.485 -0.025 65.97 + PbCl4-2 1.905e-20 1.510e-20 -19.720 -19.821 -0.101 101.43 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.379 -44.379 0.000 28.61 O(0) 4.768e-04 O2 2.384e-04 2.386e-04 -3.623 -3.622 0.000 30.40 -Pb 6.528e-08 - PbCO3 6.081e-08 6.085e-08 -7.216 -7.216 0.000 (0) - PbOH+ 1.925e-09 1.816e-09 -8.716 -8.741 -0.025 (0) - Pb+2 1.063e-09 8.424e-10 -8.973 -9.074 -0.101 -15.47 - Pb(CO3)2-2 8.020e-10 6.353e-10 -9.096 -9.197 -0.101 (0) - PbHCO3+ 5.687e-10 5.365e-10 -9.245 -9.270 -0.025 (0) - Pb(OH)2 7.804e-11 7.809e-11 -10.108 -10.107 0.000 (0) - PbCl+ 3.416e-11 3.223e-11 -10.466 -10.492 -0.025 7.97 - Pb(OH)3- 1.051e-13 9.912e-14 -12.979 -13.004 -0.025 (0) - PbCl2 4.905e-14 4.908e-14 -13.309 -13.309 0.000 34.97 - Pb2OH+3 5.785e-17 3.425e-17 -16.238 -16.465 -0.228 (0) - PbCl3- 3.971e-17 3.747e-17 -16.401 -16.426 -0.025 65.97 - Pb(OH)4-2 3.169e-17 2.510e-17 -16.499 -16.600 -0.101 (0) - Pb3(OH)4+2 1.486e-19 1.177e-19 -18.828 -18.929 -0.101 (0) - PbCl4-2 2.175e-20 1.723e-20 -19.662 -19.764 -0.101 101.43 +Pb 5.546e-08 + PbCO3 5.164e-08 5.167e-08 -7.287 -7.287 0.000 (0) + PbOH+ 1.652e-09 1.558e-09 -8.782 -8.807 -0.025 (0) + Pb+2 9.184e-10 7.277e-10 -9.037 -9.138 -0.101 -15.47 + Pb(CO3)2-2 6.693e-10 5.304e-10 -9.174 -9.275 -0.101 (0) + PbHCO3+ 4.861e-10 4.586e-10 -9.313 -9.339 -0.025 (0) + Pb(OH)2 6.652e-11 6.657e-11 -10.177 -10.177 0.000 (0) + PbCl+ 2.961e-11 2.794e-11 -10.529 -10.554 -0.025 7.97 + Pb(OH)3- 8.895e-14 8.392e-14 -13.051 -13.076 -0.025 (0) + PbCl2 4.267e-14 4.270e-14 -13.370 -13.370 0.000 34.97 + Pb2OH+3 4.285e-17 2.539e-17 -16.368 -16.595 -0.227 (0) + PbCl3- 3.467e-17 3.271e-17 -16.460 -16.485 -0.025 65.97 + Pb(OH)4-2 2.664e-17 2.111e-17 -16.574 -16.675 -0.101 (0) + Pb3(OH)4+2 9.323e-20 7.387e-20 -19.030 -19.132 -0.101 (0) + PbCl4-2 1.905e-20 1.510e-20 -19.720 -19.821 -0.101 101.43 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Aragonite -0.17 -8.51 -8.34 CaCO3 - Calcite -0.03 -8.51 -8.48 CaCO3 - Cerussite -1.33 -14.46 -13.13 PbCO3 + Aragonite -0.18 -8.52 -8.34 CaCO3 + Calcite -0.04 -8.52 -8.48 CaCO3 + Cerussite -1.40 -14.53 -13.13 PbCO3 CH4(g) -142.51 -145.31 -2.80 CH4 CO2(g) -3.32 -4.79 -1.47 CO2 H2(g) -41.28 -44.38 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite -1.48 -7.30 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -5.62 7.01 12.64 PbO + Hydrocerussite -1.55 -7.37 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -5.69 6.94 12.64 PbO O2(g) -0.73 -3.62 -2.89 O2 - Pb -38.35 8.82 47.17 Pb - Pb(OH)2 -1.14 7.01 8.15 Pb(OH)2 + Pb -38.42 8.75 47.17 Pb + Pb(OH)2 -1.21 6.94 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8224,38 +8224,38 @@ Mixture 2. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite -0.07 -8.55 -8.48 0.000e+00 0.000e+00 -Cerussite -0.88 -14.01 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -0.95 -6.77 -5.82 0.000e+00 0.000e+00 -Litharge -4.91 7.73 12.64 0.000e+00 0.000e+00 +Calcite -0.09 -8.57 -8.48 0.000e+00 0.000e+00 +Cerussite -0.97 -14.10 -13.13 0.000e+00 0.000e+00 +Hydrocerussite -1.01 -6.83 -5.82 0.000e+00 0.000e+00 +Litharge -4.94 7.69 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - -5.616e-16 Surface + diffuse layer charge, eq + -2.003e-15 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.791e-01 psi, V - 6.972e+00 -F*psi/RT - 1.066e+03 exp(-F*psi/RT) + -1.796e-01 psi, V + 6.990e+00 -F*psi/RT + 1.086e+03 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.335e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.565e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.357e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.587e+01 (= c_DL / c_free if z is +1). Element Moles - C 1.5731e-07 - Ca 5.0009e-04 - Cl 3.7320e-08 - H 1.4590e-07 - O 8.3262e-07 - Pb 2.0690e-09 + C 6.5796e-08 + Ca 5.0005e-04 + Cl 3.7393e-08 + H 5.5391e-08 + O 5.5888e-07 + Pb 1.7917e-09 Sura 1.000e-03 moles @@ -8268,99 +8268,99 @@ Sura Elements Molality Moles - C 6.414e-04 6.413e-08 - Ca 8.546e-04 8.546e-08 - Cl 1.063e-03 1.063e-07 - Pb 1.824e-07 1.824e-11 + C 5.944e-04 5.944e-08 + Ca 8.362e-04 8.362e-08 + Cl 1.075e-03 1.075e-07 + Pb 1.514e-07 1.514e-11 ----------------------------Description of solution---------------------------- - pH = 8.182 Charge balance - pe = 12.416 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 198 + pH = 8.198 Charge balance + pe = 12.400 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 195 Density (g/cm³) = 0.99713 Volume (L) = 0.00010 - Viscosity (mPa s) = 0.89133 + Viscosity (mPa s) = 0.89130 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.543e-03 + Ionic strength (mol/kgw) = 2.497e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 6.444e-04 - Total CO2 (mol/kg) = 6.414e-04 + Total alkalinity (eq/kg) = 5.980e-04 + Total CO2 (mol/kg) = 5.944e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.544e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.05 - Iterations = 1 (15 overall) - Total H = 1.110119e-02 - Total O = 5.550794e-03 + Electrical balance (eq) = -7.848e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 1 (16 overall) + Total H = 1.110114e-02 + Total O = 5.550761e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.626e-06 1.537e-06 -5.789 -5.813 -0.024 -4.09 - H+ 6.931e-09 6.583e-09 -8.159 -8.182 -0.022 0.00 + OH- 1.688e-06 1.597e-06 -5.773 -5.797 -0.024 -4.09 + H+ 6.671e-09 6.338e-09 -8.176 -8.198 -0.022 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.454 -145.454 0.000 35.46 -C(4) 6.414e-04 - HCO3- 6.173e-04 5.846e-04 -3.210 -3.233 -0.024 24.60 - CO2 8.650e-06 8.653e-06 -5.063 -5.063 0.000 34.43 - CaHCO3+ 5.346e-06 5.066e-06 -5.272 -5.295 -0.023 9.69 - CO3-2 5.176e-06 4.165e-06 -5.286 -5.380 -0.094 -3.86 - CaCO3 4.749e-06 4.752e-06 -5.323 -5.323 0.000 -14.60 - PbCO3 1.683e-07 1.684e-07 -6.774 -6.774 0.000 (0) - Pb(CO3)2-2 2.200e-09 1.762e-09 -8.658 -8.754 -0.096 (0) - PbHCO3+ 1.142e-09 1.081e-09 -8.942 -8.966 -0.024 (0) - (CO2)2 1.374e-12 1.374e-12 -11.862 -11.862 0.000 68.87 -Ca 8.546e-04 - Ca+2 8.444e-04 6.792e-04 -3.073 -3.168 -0.095 -18.08 - CaHCO3+ 5.346e-06 5.066e-06 -5.272 -5.295 -0.023 9.69 - CaCO3 4.749e-06 4.752e-06 -5.323 -5.323 0.000 -14.60 - CaOH+ 1.810e-08 1.712e-08 -7.742 -7.766 -0.024 (0) -Cl 1.063e-03 - Cl- 1.063e-03 1.006e-03 -2.973 -2.997 -0.024 18.09 - PbCl+ 9.851e-11 9.319e-11 -10.007 -10.031 -0.024 7.97 - HCl 2.275e-12 2.281e-12 -11.643 -11.642 0.001 (0) - PbCl2 1.485e-13 1.486e-13 -12.828 -12.828 0.000 34.97 - PbCl3- 1.255e-16 1.187e-16 -15.901 -15.926 -0.024 65.97 - PbCl4-2 7.134e-20 5.714e-20 -19.147 -19.243 -0.096 101.42 + CH4 0.000e+00 0.000e+00 -145.501 -145.501 0.000 35.46 +C(4) 5.944e-04 + HCO3- 5.755e-04 5.453e-04 -3.240 -3.263 -0.023 24.60 + CO2 7.768e-06 7.771e-06 -5.110 -5.110 0.000 34.43 + CO3-2 5.005e-06 4.034e-06 -5.301 -5.394 -0.094 -3.86 + CaCO3 4.531e-06 4.533e-06 -5.344 -5.344 0.000 -14.60 + CaHCO3+ 1.484e-06 1.407e-06 -5.829 -5.852 -0.023 122.65 + PbCO3 1.393e-07 1.394e-07 -6.856 -6.856 0.000 (0) + Pb(CO3)2-2 1.760e-09 1.413e-09 -8.754 -8.850 -0.096 (0) + PbHCO3+ 9.099e-10 8.612e-10 -9.041 -9.065 -0.024 (0) + (CO2)2 1.108e-12 1.108e-12 -11.956 -11.955 0.000 68.87 +Ca 8.362e-04 + Ca+2 8.302e-04 6.689e-04 -3.081 -3.175 -0.094 -18.08 + CaCO3 4.531e-06 4.533e-06 -5.344 -5.344 0.000 -14.60 + CaHCO3+ 1.484e-06 1.407e-06 -5.829 -5.852 -0.023 122.65 + CaOH+ 1.850e-08 1.751e-08 -7.733 -7.757 -0.024 (0) +Cl 1.075e-03 + Cl- 1.075e-03 1.017e-03 -2.969 -2.993 -0.024 18.09 + PbCl+ 8.505e-11 8.050e-11 -10.070 -10.094 -0.024 7.97 + HCl 2.215e-12 2.221e-12 -11.655 -11.654 0.001 (0) + PbCl2 1.297e-13 1.298e-13 -12.887 -12.887 0.000 34.97 + PbCl3- 1.107e-16 1.048e-16 -15.956 -15.980 -0.024 65.97 + PbCl4-2 6.357e-20 5.102e-20 -19.197 -19.292 -0.096 101.42 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.346 -44.345 0.000 28.61 O(0) 4.087e-04 O2 2.044e-04 2.045e-04 -3.690 -3.689 0.000 30.40 -Pb 1.824e-07 - PbCO3 1.683e-07 1.684e-07 -6.774 -6.774 0.000 (0) - PbOH+ 7.286e-09 6.893e-09 -8.137 -8.162 -0.024 (0) - Pb+2 2.906e-09 2.327e-09 -8.537 -8.633 -0.096 -15.48 - Pb(CO3)2-2 2.200e-09 1.762e-09 -8.658 -8.754 -0.096 (0) - PbHCO3+ 1.142e-09 1.081e-09 -8.942 -8.966 -0.024 (0) - Pb(OH)2 4.071e-10 4.073e-10 -9.390 -9.390 0.000 (0) - PbCl+ 9.851e-11 9.319e-11 -10.007 -10.031 -0.024 7.97 - Pb(OH)3- 7.509e-13 7.104e-13 -12.124 -12.148 -0.024 (0) - PbCl2 1.485e-13 1.486e-13 -12.828 -12.828 0.000 34.97 - Pb2OH+3 5.917e-16 3.591e-16 -15.228 -15.445 -0.217 (0) - Pb(OH)4-2 3.086e-16 2.472e-16 -15.511 -15.607 -0.096 (0) - PbCl3- 1.255e-16 1.187e-16 -15.901 -15.926 -0.024 65.97 - Pb3(OH)4+2 1.104e-17 8.846e-18 -16.957 -17.053 -0.096 (0) - PbCl4-2 7.134e-20 5.714e-20 -19.147 -19.243 -0.096 101.42 +Pb 1.514e-07 + PbCO3 1.393e-07 1.394e-07 -6.856 -6.856 0.000 (0) + PbOH+ 6.462e-09 6.116e-09 -8.190 -8.213 -0.024 (0) + Pb+2 2.478e-09 1.988e-09 -8.606 -8.701 -0.096 -15.48 + Pb(CO3)2-2 1.760e-09 1.413e-09 -8.754 -8.850 -0.096 (0) + PbHCO3+ 9.099e-10 8.612e-10 -9.041 -9.065 -0.024 (0) + Pb(OH)2 3.752e-10 3.754e-10 -9.426 -9.425 0.000 (0) + PbCl+ 8.505e-11 8.050e-11 -10.070 -10.094 -0.024 7.97 + Pb(OH)3- 7.184e-13 6.800e-13 -12.144 -12.167 -0.024 (0) + PbCl2 1.297e-13 1.298e-13 -12.887 -12.887 0.000 34.97 + Pb2OH+3 4.467e-16 2.723e-16 -15.350 -15.565 -0.215 (0) + Pb(OH)4-2 3.062e-16 2.458e-16 -15.514 -15.609 -0.096 (0) + PbCl3- 1.107e-16 1.048e-16 -15.956 -15.980 -0.024 65.97 + Pb3(OH)4+2 8.000e-18 6.420e-18 -17.097 -17.192 -0.096 (0) + PbCl4-2 6.357e-20 5.102e-20 -19.197 -19.292 -0.096 101.42 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Aragonite -0.21 -8.55 -8.34 CaCO3 - Calcite -0.07 -8.55 -8.48 CaCO3 - Cerussite -0.88 -14.01 -13.13 PbCO3 - CH4(g) -142.65 -145.45 -2.80 CH4 - CO2(g) -3.59 -5.06 -1.47 CO2 + Aragonite -0.23 -8.57 -8.34 CaCO3 + Calcite -0.09 -8.57 -8.48 CaCO3 + Cerussite -0.97 -14.10 -13.13 PbCO3 + CH4(g) -142.70 -145.50 -2.80 CH4 + CO2(g) -3.64 -5.11 -1.47 CO2 H2(g) -41.24 -44.35 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite -0.95 -6.77 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -4.91 7.73 12.64 PbO + Hydrocerussite -1.01 -6.83 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -4.94 7.69 12.64 PbO O2(g) -0.80 -3.69 -2.89 O2 - Pb -37.60 9.57 47.17 Pb - Pb(OH)2 -0.42 7.73 8.15 Pb(OH)2 + Pb -37.63 9.54 47.17 Pb + Pb(OH)2 -0.46 7.69 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8380,126 +8380,126 @@ Mixture 3. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 8.404e-08 2.284e-07 1.444e-07 -Cerussite -0.62 -13.75 -13.13 0.000e+00 0.000e+00 -Hydrocerussite -0.48 -6.30 -5.82 0.000e+00 0.000e+00 -Litharge -4.06 8.58 12.64 0.000e+00 0.000e+00 +Calcite 0.00 -8.48 -8.48 5.579e-07 1.410e-06 8.523e-07 +Cerussite -0.69 -13.82 -13.13 0.000e+00 0.000e+00 +Hydrocerussite -0.47 -6.29 -5.82 0.000e+00 0.000e+00 +Litharge -3.87 8.77 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - -1.227e-15 Surface + diffuse layer charge, eq + -1.403e-15 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.822e-01 psi, V - 7.094e+00 -F*psi/RT - 1.205e+03 exp(-F*psi/RT) + -1.833e-01 psi, V + 7.136e+00 -F*psi/RT + 1.257e+03 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.493e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.727e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.547e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.785e+01 (= c_DL / c_free if z is +1). Element Moles - C 8.7641e-08 - Ca 5.0006e-04 - Cl 3.6950e-08 - H 8.1969e-08 - O 5.6901e-07 - Pb 3.5893e-09 + C 3.0389e-08 + Ca 5.0003e-04 + Cl 3.6972e-08 + H 2.6106e-08 + O 3.9863e-07 + Pb 3.1825e-09 Sura 1.000e-03 moles Mole Log Species Moles Fraction Molality Molality - Sura- 1.000e-03 1.000 1.000e+01 1.000 + Sura- 1.000e-03 1.000 9.997e+00 1.000 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.772e-04 3.772e-08 - Ca 7.554e-04 7.554e-08 - Cl 1.119e-03 1.120e-07 - Pb 3.475e-07 3.476e-11 + C 2.848e-04 2.849e-08 + Ca 7.224e-04 7.226e-08 + Cl 1.144e-03 1.144e-07 + Pb 3.003e-07 3.004e-11 ----------------------------Description of solution---------------------------- - pH = 8.532 Charge balance - pe = 12.046 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 181 + pH = 8.672 Charge balance + pe = 11.906 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 176 Density (g/cm³) = 0.99712 Volume (L) = 0.00010 - Viscosity (mPa s) = 0.89110 + Viscosity (mPa s) = 0.89101 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.250e-03 + Ionic strength (mol/kgw) = 2.156e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 3.912e-04 - Total CO2 (mol/kg) = 3.772e-04 + Total alkalinity (eq/kg) = 3.015e-04 + Total CO2 (mol/kg) = 2.848e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 8.090e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.03 - Iterations = 1 (15 overall) - Total H = 1.110181e-02 - Total O = 5.551035e-03 + Electrical balance (eq) = -1.275e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 1 (16 overall) + Total H = 1.110422e-02 + Total O = 5.552216e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 3.628e-06 3.442e-06 -5.440 -5.463 -0.023 -4.09 - H+ 3.088e-09 2.941e-09 -8.510 -8.532 -0.021 0.00 + OH- 5.005e-06 4.752e-06 -5.301 -5.323 -0.022 -4.09 + H+ 2.234e-09 2.130e-09 -8.651 -8.672 -0.021 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.879 -145.879 0.000 35.46 -C(4) 3.772e-04 - HCO3- 3.596e-04 3.415e-04 -3.444 -3.467 -0.022 24.59 - CO3-2 6.689e-06 5.446e-06 -5.175 -5.264 -0.089 -3.87 + CH4 0.000e+00 0.000e+00 -146.143 -146.143 0.000 35.46 +C(4) 2.848e-04 + HCO3- 2.703e-04 2.570e-04 -3.568 -3.590 -0.022 24.59 + CO3-2 6.922e-06 5.658e-06 -5.160 -5.247 -0.088 -3.88 CaCO3 5.560e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 2.788e-06 2.650e-06 -5.555 -5.577 -0.022 9.69 - CO2 2.258e-06 2.258e-06 -5.646 -5.646 0.000 34.43 - PbCO3 3.113e-07 3.114e-07 -6.507 -6.507 0.000 (0) - Pb(CO3)2-2 5.254e-09 4.260e-09 -8.280 -8.371 -0.091 (0) - PbHCO3+ 9.407e-10 8.926e-10 -9.027 -9.049 -0.023 (0) - (CO2)2 9.358e-14 9.362e-14 -13.029 -13.029 0.000 68.87 -Ca 7.554e-04 - Ca+2 7.470e-04 6.080e-04 -3.127 -3.216 -0.089 -18.09 + CO2 1.230e-06 1.231e-06 -5.910 -5.910 0.000 34.43 + CaHCO3+ 6.098e-07 5.801e-07 -6.215 -6.236 -0.022 122.65 + PbCO3 2.616e-07 2.618e-07 -6.582 -6.582 0.000 (0) + Pb(CO3)2-2 4.569e-09 3.720e-09 -8.340 -8.429 -0.089 (0) + PbHCO3+ 5.720e-10 5.434e-10 -9.243 -9.265 -0.022 (0) + (CO2)2 2.778e-14 2.780e-14 -13.556 -13.556 0.000 68.87 +Ca 7.224e-04 + Ca+2 7.162e-04 5.853e-04 -3.145 -3.233 -0.088 -18.09 CaCO3 5.560e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 2.788e-06 2.650e-06 -5.555 -5.577 -0.022 9.69 - CaOH+ 3.616e-08 3.431e-08 -7.442 -7.465 -0.023 (0) -Cl 1.119e-03 - Cl- 1.119e-03 1.062e-03 -2.951 -2.974 -0.023 18.09 - PbCl+ 1.466e-10 1.391e-10 -9.834 -9.857 -0.023 7.96 - HCl 1.074e-12 1.076e-12 -11.969 -11.968 0.001 (0) - PbCl2 2.341e-13 2.342e-13 -12.631 -12.630 0.000 34.97 - PbCl3- 2.082e-16 1.976e-16 -15.682 -15.704 -0.023 65.97 - PbCl4-2 1.238e-19 1.004e-19 -18.907 -18.998 -0.091 101.41 + CaHCO3+ 6.098e-07 5.801e-07 -6.215 -6.236 -0.022 122.65 + CaOH+ 4.801e-08 4.560e-08 -7.319 -7.341 -0.022 (0) +Cl 1.144e-03 + Cl- 1.144e-03 1.087e-03 -2.942 -2.964 -0.022 18.09 + PbCl+ 1.212e-10 1.152e-10 -9.916 -9.939 -0.022 7.96 + HCl 7.955e-13 7.972e-13 -12.099 -12.098 0.001 (0) + PbCl2 1.982e-13 1.983e-13 -12.703 -12.703 0.000 34.97 + PbCl3- 1.802e-16 1.711e-16 -15.744 -15.767 -0.022 65.97 + PbCl4-2 1.093e-19 8.900e-20 -18.961 -19.051 -0.089 101.40 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.306 -44.306 0.000 28.61 O(0) 3.406e-04 O2 1.703e-04 1.704e-04 -3.769 -3.769 0.000 30.40 -Pb 3.475e-07 - PbCO3 3.113e-07 3.114e-07 -6.507 -6.507 0.000 (0) - PbOH+ 2.299e-08 2.181e-08 -7.639 -7.661 -0.023 (0) - Pb(CO3)2-2 5.254e-09 4.260e-09 -8.280 -8.371 -0.091 (0) - Pb+2 4.057e-09 3.290e-09 -8.392 -8.483 -0.091 -15.49 - Pb(OH)2 2.884e-09 2.886e-09 -8.540 -8.540 0.000 (0) - PbHCO3+ 9.407e-10 8.926e-10 -9.027 -9.049 -0.023 (0) - PbCl+ 1.466e-10 1.391e-10 -9.834 -9.857 -0.023 7.96 - Pb(OH)3- 1.187e-11 1.126e-11 -10.926 -10.948 -0.023 (0) - PbCl2 2.341e-13 2.342e-13 -12.631 -12.630 0.000 34.97 - Pb(OH)4-2 1.082e-14 8.775e-15 -13.966 -14.057 -0.091 (0) - Pb2OH+3 2.575e-15 1.607e-15 -14.589 -14.794 -0.205 (0) - Pb3(OH)4+2 7.739e-16 6.276e-16 -15.111 -15.202 -0.091 (0) - PbCl3- 2.082e-16 1.976e-16 -15.682 -15.704 -0.023 65.97 - PbCl4-2 1.238e-19 1.004e-19 -18.907 -18.998 -0.091 101.41 +Pb 3.003e-07 + PbCO3 2.616e-07 2.618e-07 -6.582 -6.582 0.000 (0) + PbOH+ 2.565e-08 2.437e-08 -7.591 -7.613 -0.022 (0) + Pb(CO3)2-2 4.569e-09 3.720e-09 -8.340 -8.429 -0.089 (0) + Pb(OH)2 4.449e-09 4.451e-09 -8.352 -8.352 0.000 (0) + Pb+2 3.269e-09 2.662e-09 -8.486 -8.575 -0.089 -15.49 + PbHCO3+ 5.720e-10 5.434e-10 -9.243 -9.265 -0.022 (0) + PbCl+ 1.212e-10 1.152e-10 -9.916 -9.939 -0.022 7.96 + Pb(OH)3- 2.526e-11 2.399e-11 -10.598 -10.620 -0.022 (0) + PbCl2 1.982e-13 1.983e-13 -12.703 -12.703 0.000 34.97 + Pb(OH)4-2 3.169e-14 2.581e-14 -13.499 -13.588 -0.089 (0) + Pb2OH+3 2.306e-15 1.452e-15 -14.637 -14.838 -0.201 (0) + Pb3(OH)4+2 1.484e-15 1.208e-15 -14.829 -14.918 -0.089 (0) + PbCl3- 1.802e-16 1.711e-16 -15.744 -15.767 -0.022 65.97 + PbCl4-2 1.093e-19 8.900e-20 -18.961 -19.051 -0.089 101.40 ------------------------------Saturation indices------------------------------- @@ -8507,16 +8507,16 @@ Pb 3.475e-07 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - Cerussite -0.62 -13.75 -13.13 PbCO3 - CH4(g) -143.08 -145.88 -2.80 CH4 - CO2(g) -4.18 -5.65 -1.47 CO2 + Cerussite -0.69 -13.82 -13.13 PbCO3 + CH4(g) -143.34 -146.14 -2.80 CH4 + CO2(g) -4.44 -5.91 -1.47 CO2 H2(g) -41.20 -44.31 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite -0.48 -6.30 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -4.06 8.58 12.64 PbO + Hydrocerussite -0.47 -6.29 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -3.87 8.77 12.64 PbO O2(g) -0.88 -3.77 -2.89 O2 - Pb -36.71 10.46 47.17 Pb - Pb(OH)2 0.43 8.58 8.15 Pb(OH)2 + Pb -36.52 10.65 47.17 Pb + Pb(OH)2 0.62 8.77 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8536,126 +8536,126 @@ Mixture 4. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.714e-06 3.372e-06 1.658e-06 -Cerussite -0.63 -13.76 -13.13 0.000e+00 0.000e+00 -Hydrocerussite 0.00 -5.82 -5.82 0.000e+00 7.029e-07 7.029e-07 -Litharge -2.58 10.06 12.64 0.000e+00 0.000e+00 +Calcite 0.00 -8.48 -8.48 1.194e-06 1.440e-06 2.458e-07 +Cerussite -0.89 -14.02 -13.13 0.000e+00 0.000e+00 +Hydrocerussite -0.00 -5.82 -5.82 3.171e-07 2.061e-06 1.744e-06 +Litharge -2.05 10.58 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - -1.456e-15 Surface + diffuse layer charge, eq + -2.249e-15 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.859e-01 psi, V - 7.237e+00 -F*psi/RT - 1.390e+03 exp(-F*psi/RT) + -1.860e-01 psi, V + 7.239e+00 -F*psi/RT + 1.393e+03 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.677e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.930e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.681e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.934e+01 (= c_DL / c_free if z is +1). Element Moles - C 1.9793e-08 + C 7.5278e-09 Ca 5.0003e-04 - Cl 3.6550e-08 - H 2.3294e-08 - O 3.1340e-07 - Pb 6.0555e-09 + Cl 3.6690e-08 + H 2.0964e-08 + O 2.8643e-07 + Pb 6.0036e-09 Sura 1.000e-03 moles Mole Log Species Moles Fraction Molality Molality - Sura- 1.000e-03 1.000 9.993e+00 1.000 + Sura- 1.000e-03 1.000 9.995e+00 1.000 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 8.261e-05 8.267e-09 - Ca 6.535e-04 6.540e-08 - Cl 1.190e-03 1.190e-07 - Pb 5.167e-07 5.171e-11 + C 4.108e-05 4.110e-09 + Ca 6.517e-04 6.520e-08 + Cl 1.196e-03 1.196e-07 + Pb 6.361e-07 6.365e-11 ----------------------------Description of solution---------------------------- - pH = 9.306 Charge balance - pe = 11.248 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 167 - Density (g/cm³) = 0.99711 + pH = 9.700 Charge balance + pe = 10.853 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 172 + Density (g/cm³) = 0.99710 Volume (L) = 0.00010 - Viscosity (mPa s) = 0.89078 + Viscosity (mPa s) = 0.89074 Activity of water = 1.000 - Ionic strength (mol/kgw) = 1.950e-03 + Ionic strength (mol/kgw) = 1.945e-03 Mass of water (kg) = 1.001e-04 - Total alkalinity (eq/kg) = 1.179e-04 - Total CO2 (mol/kg) = 8.261e-05 + Total alkalinity (eq/kg) = 1.089e-04 + Total CO2 (mol/kg) = 4.108e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.664e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.02 + Electrical balance (eq) = -1.683e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 1 (16 overall) - Total H = 1.110914e-02 - Total O = 5.554621e-03 + Total H = 1.110722e-02 + Total O = 5.553649e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.149e-05 2.045e-05 -4.668 -4.689 -0.021 -4.09 - H+ 5.181e-10 4.949e-10 -9.286 -9.306 -0.020 0.00 + OH- 5.332e-05 5.075e-05 -4.273 -4.295 -0.021 -4.09 + H+ 2.088e-10 1.994e-10 -9.680 -9.700 -0.020 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -147.177 -147.177 0.000 35.46 -C(4) 8.261e-05 - HCO3- 6.868e-05 6.545e-05 -4.163 -4.184 -0.021 24.59 - CO3-2 7.519e-06 6.203e-06 -5.124 -5.207 -0.084 -3.89 + CH4 0.000e+00 0.000e+00 -147.965 -147.965 0.000 35.46 +C(4) 4.108e-05 + HCO3- 2.774e-05 2.644e-05 -4.557 -4.578 -0.021 24.59 + CO3-2 7.535e-06 6.218e-06 -5.123 -5.206 -0.083 -3.89 CaCO3 5.561e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 4.676e-07 4.458e-07 -6.330 -6.351 -0.021 9.68 - PbCO3 3.022e-07 3.024e-07 -6.520 -6.519 0.000 (0) - CO2 7.281e-08 7.283e-08 -7.138 -7.138 0.000 34.43 - Pb(CO3)2-2 5.731e-09 4.711e-09 -8.242 -8.327 -0.085 (0) - PbHCO3+ 1.532e-10 1.458e-10 -9.815 -9.836 -0.021 (0) - (CO2)2 9.731e-17 9.736e-17 -16.012 -16.012 0.000 68.87 -Ca 6.535e-04 - Ca+2 6.473e-04 5.339e-04 -3.189 -3.273 -0.084 -18.10 + PbCO3 1.650e-07 1.651e-07 -6.782 -6.782 0.000 (0) + CaHCO3+ 5.697e-08 5.432e-08 -7.244 -7.265 -0.021 122.65 + CO2 1.185e-08 1.186e-08 -7.926 -7.926 0.000 34.43 + Pb(CO3)2-2 3.136e-09 2.579e-09 -8.504 -8.589 -0.085 (0) + PbHCO3+ 3.370e-11 3.209e-11 -10.472 -10.494 -0.021 (0) + (CO2)2 2.579e-18 2.580e-18 -17.589 -17.588 0.000 68.87 +Ca 6.517e-04 + Ca+2 6.456e-04 5.326e-04 -3.190 -3.274 -0.084 -18.10 CaCO3 5.561e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 4.676e-07 4.458e-07 -6.330 -6.351 -0.021 9.68 - CaOH+ 1.880e-07 1.790e-07 -6.726 -6.747 -0.021 (0) -Cl 1.190e-03 - Cl- 1.190e-03 1.133e-03 -2.925 -2.946 -0.021 18.09 - PbCl+ 1.328e-10 1.265e-10 -9.877 -9.898 -0.021 7.96 - PbCl2 2.269e-13 2.270e-13 -12.644 -12.644 0.000 34.97 - HCl 1.927e-13 1.931e-13 -12.715 -12.714 0.001 (0) - PbCl3- 2.145e-16 2.042e-16 -15.669 -15.690 -0.021 65.96 - PbCl4-2 1.347e-19 1.107e-19 -18.871 -18.956 -0.085 101.39 + CaOH+ 4.654e-07 4.432e-07 -6.332 -6.353 -0.021 (0) + CaHCO3+ 5.697e-08 5.432e-08 -7.244 -7.265 -0.021 122.65 +Cl 1.196e-03 + Cl- 1.196e-03 1.139e-03 -2.922 -2.944 -0.021 18.09 + PbCl+ 7.272e-11 6.925e-11 -10.138 -10.160 -0.021 7.96 + PbCl2 1.249e-13 1.250e-13 -12.903 -12.903 0.000 34.97 + HCl 7.806e-14 7.821e-14 -13.108 -13.107 0.001 (0) + PbCl3- 1.187e-16 1.130e-16 -15.926 -15.947 -0.021 65.96 + PbCl4-2 7.489e-20 6.158e-20 -19.126 -19.211 -0.085 101.39 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.257 -44.257 0.000 28.61 O(0) 2.725e-04 O2 1.363e-04 1.363e-04 -3.866 -3.865 0.000 30.40 -Pb 5.167e-07 - PbCO3 3.022e-07 3.024e-07 -6.520 -6.519 0.000 (0) - PbOH+ 1.161e-07 1.105e-07 -6.935 -6.957 -0.021 (0) - Pb(OH)2 8.684e-08 8.688e-08 -7.061 -7.061 0.000 (0) - Pb(CO3)2-2 5.731e-09 4.711e-09 -8.242 -8.327 -0.085 (0) - Pb+2 3.412e-09 2.805e-09 -8.467 -8.552 -0.085 -15.50 - Pb(OH)3- 2.117e-09 2.016e-09 -8.674 -8.696 -0.021 (0) - PbHCO3+ 1.532e-10 1.458e-10 -9.815 -9.836 -0.021 (0) - PbCl+ 1.328e-10 1.265e-10 -9.877 -9.898 -0.021 7.96 - Pb(OH)4-2 1.135e-11 9.331e-12 -10.945 -11.030 -0.085 (0) - Pb3(OH)4+2 5.900e-13 4.851e-13 -12.229 -12.314 -0.085 (0) - PbCl2 2.269e-13 2.270e-13 -12.644 -12.644 0.000 34.97 - Pb2OH+3 1.078e-14 6.940e-15 -13.967 -14.159 -0.191 (0) - PbCl3- 2.145e-16 2.042e-16 -15.669 -15.690 -0.021 65.96 - PbCl4-2 1.347e-19 1.107e-19 -18.871 -18.956 -0.085 101.39 +Pb 6.361e-07 + Pb(OH)2 2.913e-07 2.914e-07 -6.536 -6.535 0.000 (0) + PbCO3 1.650e-07 1.651e-07 -6.782 -6.782 0.000 (0) + PbOH+ 1.569e-07 1.494e-07 -6.804 -6.826 -0.021 (0) + Pb(OH)3- 1.762e-08 1.678e-08 -7.754 -7.775 -0.021 (0) + Pb(CO3)2-2 3.136e-09 2.579e-09 -8.504 -8.589 -0.085 (0) + Pb+2 1.858e-09 1.528e-09 -8.731 -8.816 -0.085 -15.50 + Pb(OH)4-2 2.344e-10 1.927e-10 -9.630 -9.715 -0.085 (0) + PbCl+ 7.272e-11 6.925e-11 -10.138 -10.160 -0.021 7.96 + PbHCO3+ 3.370e-11 3.209e-11 -10.472 -10.494 -0.021 (0) + Pb3(OH)4+2 3.615e-12 2.972e-12 -11.442 -11.527 -0.085 (0) + PbCl2 1.249e-13 1.250e-13 -12.903 -12.903 0.000 34.97 + Pb2OH+3 7.936e-15 5.110e-15 -14.100 -14.292 -0.191 (0) + PbCl3- 1.187e-16 1.130e-16 -15.926 -15.947 -0.021 65.96 + PbCl4-2 7.489e-20 6.158e-20 -19.126 -19.211 -0.085 101.39 ------------------------------Saturation indices------------------------------- @@ -8663,16 +8663,16 @@ Pb 5.167e-07 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - Cerussite -0.63 -13.76 -13.13 PbCO3 - CH4(g) -144.37 -147.18 -2.80 CH4 - CO2(g) -5.67 -7.14 -1.47 CO2 + Cerussite -0.89 -14.02 -13.13 PbCO3 + CH4(g) -145.16 -147.96 -2.80 CH4 + CO2(g) -6.46 -7.93 -1.47 CO2 H2(g) -41.16 -44.26 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Hydrocerussite 0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -2.58 10.06 12.64 PbO + Hydrocerussite -0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 + Litharge -2.05 10.58 12.64 PbO O2(g) -0.97 -3.87 -2.89 O2 - Pb -35.18 11.99 47.17 Pb - Pb(OH)2 1.91 10.06 8.15 Pb(OH)2 + Pb -34.66 12.52 47.17 Pb + Pb(OH)2 2.43 10.58 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8692,143 +8692,143 @@ Mixture 5. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite -1.42 -9.90 -8.48 3.813e-07 -3.813e-07 -Cerussite -1.56 -14.69 -13.13 0.000e+00 0.000e+00 -Hydrocerussite 0.00 -5.82 -5.82 7.403e-07 2.184e-06 1.444e-06 -Litharge -0.71 11.92 12.64 0.000e+00 0.000e+00 +Calcite -1.46 -9.94 -8.48 0.000e+00 0.000e+00 +Cerussite -1.64 -14.77 -13.13 0.000e+00 0.000e+00 +Hydrocerussite 0.00 -5.82 -5.82 6.988e-07 1.127e-06 4.286e-07 +Litharge -0.56 12.07 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - -1.676e-15 Surface + diffuse layer charge, eq + -4.326e-16 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.860e-01 psi, V - 7.241e+00 -F*psi/RT - 1.395e+03 exp(-F*psi/RT) + -1.856e-01 psi, V + 7.224e+00 -F*psi/RT + 1.372e+03 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.678e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.931e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.657e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.907e+01 (= c_DL / c_free if z is +1). Element Moles - C 3.3259e-10 + C 2.3358e-10 Ca 4.9999e-04 - Cl 3.6526e-08 - H 1.1538e-07 - O 3.0021e-07 - Pb 8.2883e-08 + Cl 3.6724e-08 + H 1.5797e-07 + O 3.4258e-07 + Pb 1.0967e-07 Sura 1.000e-03 moles Mole Log Species Moles Fraction Molality Molality - Sura- 1.000e-03 1.000 9.997e+00 1.000 + Sura- 1.000e-03 1.000 9.999e+00 1.000 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.064e-06 1.064e-10 - Ca 6.478e-04 6.479e-08 - Cl 1.189e-03 1.190e-07 - Pb 8.953e-06 8.956e-10 + C 8.705e-07 8.706e-11 + Ca 6.588e-04 6.589e-08 + Cl 1.186e-03 1.186e-07 + Pb 1.242e-05 1.242e-09 ----------------------------Description of solution---------------------------- - pH = 9.992 Charge balance - pe = 10.531 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 179 + pH = 10.082 Charge balance + pe = 10.440 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 185 Density (g/cm³) = 0.99711 Volume (L) = 0.00010 - Viscosity (mPa s) = 0.89070 + Viscosity (mPa s) = 0.89071 Activity of water = 1.000 - Ionic strength (mol/kgw) = 1.943e-03 + Ionic strength (mol/kgw) = 1.975e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 1.237e-04 - Total CO2 (mol/kg) = 1.064e-06 + Total alkalinity (eq/kg) = 1.551e-04 + Total CO2 (mol/kg) = 8.705e-07 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.735e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.02 + Electrical balance (eq) = 1.685e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 Iterations = 1 (16 overall) - Total H = 1.110419e-02 - Total O = 5.552121e-03 + Total H = 1.110255e-02 + Total O = 5.551306e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.043e-04 9.932e-05 -3.982 -4.003 -0.021 -4.09 - H+ 1.067e-10 1.019e-10 -9.972 -9.992 -0.020 0.00 + OH- 1.285e-04 1.223e-04 -3.891 -3.913 -0.022 -4.09 + H+ 8.669e-11 8.278e-11 -10.062 -10.082 -0.020 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -149.724 -149.723 0.000 35.46 -C(4) 1.064e-06 - HCO3- 5.326e-07 5.076e-07 -6.274 -6.294 -0.021 24.59 - CO3-2 2.831e-07 2.336e-07 -6.548 -6.631 -0.083 -3.89 - CaCO3 2.093e-07 2.094e-07 -6.679 -6.679 0.000 -14.60 - PbCO3 3.533e-08 3.534e-08 -7.452 -7.452 0.000 (0) - CaHCO3+ 3.624e-09 3.455e-09 -8.441 -8.462 -0.021 9.68 - CO2 1.163e-10 1.163e-10 -9.935 -9.934 0.000 34.43 - Pb(CO3)2-2 2.522e-11 2.074e-11 -10.598 -10.683 -0.085 (0) - PbHCO3+ 3.686e-12 3.510e-12 -11.433 -11.455 -0.021 (0) - (CO2)2 2.482e-22 2.483e-22 -21.605 -21.605 0.000 68.87 -Ca 6.478e-04 - Ca+2 6.466e-04 5.335e-04 -3.189 -3.273 -0.084 -18.10 - CaOH+ 9.124e-07 8.688e-07 -6.040 -6.061 -0.021 (0) - CaCO3 2.093e-07 2.094e-07 -6.679 -6.679 0.000 -14.60 - CaHCO3+ 3.624e-09 3.455e-09 -8.441 -8.462 -0.021 9.68 -Cl 1.189e-03 - Cl- 1.189e-03 1.132e-03 -2.925 -2.946 -0.021 18.09 - PbCl+ 4.120e-10 3.924e-10 -9.385 -9.406 -0.021 7.96 - PbCl2 7.038e-13 7.041e-13 -12.153 -12.152 0.000 34.97 - HCl 3.967e-14 3.974e-14 -13.402 -13.401 0.001 (0) - PbCl3- 6.650e-16 6.332e-16 -15.177 -15.198 -0.021 65.96 - PbCl4-2 4.173e-19 3.432e-19 -18.380 -18.465 -0.085 101.39 + CH4 0.000e+00 0.000e+00 -149.948 -149.948 0.000 35.46 +C(4) 8.705e-07 + HCO3- 3.913e-07 3.729e-07 -6.407 -6.428 -0.021 24.59 + CO3-2 2.563e-07 2.112e-07 -6.591 -6.675 -0.084 -3.88 + CaCO3 1.921e-07 1.922e-07 -6.716 -6.716 0.000 -14.60 + PbCO3 2.974e-08 2.975e-08 -7.527 -7.526 0.000 (0) + CaHCO3+ 8.173e-10 7.790e-10 -9.088 -9.108 -0.021 122.65 + CO2 6.938e-11 6.940e-11 -10.159 -10.159 0.000 34.43 + Pb(CO3)2-2 1.923e-11 1.579e-11 -10.716 -10.802 -0.086 (0) + PbHCO3+ 2.522e-12 2.401e-12 -11.598 -11.620 -0.021 (0) + (CO2)2 8.836e-23 8.840e-23 -22.054 -22.054 0.000 68.87 +Ca 6.588e-04 + Ca+2 6.575e-04 5.417e-04 -3.182 -3.266 -0.084 -18.10 + CaOH+ 1.141e-06 1.086e-06 -5.943 -5.964 -0.021 (0) + CaCO3 1.921e-07 1.922e-07 -6.716 -6.716 0.000 -14.60 + CaHCO3+ 8.173e-10 7.790e-10 -9.088 -9.108 -0.021 122.65 +Cl 1.186e-03 + Cl- 1.186e-03 1.128e-03 -2.926 -2.948 -0.021 18.09 + PbCl+ 3.825e-10 3.641e-10 -9.417 -9.439 -0.021 7.96 + PbCl2 6.510e-13 6.513e-13 -12.186 -12.186 0.000 34.97 + HCl 3.212e-14 3.218e-14 -13.493 -13.492 0.001 (0) + PbCl3- 6.133e-16 5.838e-16 -15.212 -15.234 -0.021 65.96 + PbCl4-2 3.840e-19 3.153e-19 -18.416 -18.501 -0.086 101.40 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.195 -44.195 0.000 28.61 O(0) 2.044e-04 O2 1.022e-04 1.022e-04 -3.991 -3.990 0.000 30.40 -Pb 8.953e-06 - Pb(OH)2 6.356e-06 6.359e-06 -5.197 -5.197 0.000 (0) - PbOH+ 1.749e-06 1.666e-06 -5.757 -5.778 -0.021 (0) - Pb(OH)3- 7.524e-07 7.165e-07 -6.124 -6.145 -0.021 (0) - PbCO3 3.533e-08 3.534e-08 -7.452 -7.452 0.000 (0) - Pb(OH)4-2 1.959e-08 1.611e-08 -7.708 -7.793 -0.085 (0) - Pb+2 1.059e-08 8.705e-09 -7.975 -8.060 -0.085 -15.50 - Pb3(OH)4+2 9.807e-09 8.065e-09 -8.008 -8.093 -0.085 (0) - PbCl+ 4.120e-10 3.924e-10 -9.385 -9.406 -0.021 7.96 - Pb(CO3)2-2 2.522e-11 2.074e-11 -10.598 -10.683 -0.085 (0) - PbHCO3+ 3.686e-12 3.510e-12 -11.433 -11.455 -0.021 (0) - PbCl2 7.038e-13 7.041e-13 -12.153 -12.152 0.000 34.97 - Pb2OH+3 5.041e-13 3.246e-13 -12.298 -12.489 -0.191 (0) - PbCl3- 6.650e-16 6.332e-16 -15.177 -15.198 -0.021 65.96 - PbCl4-2 4.173e-19 3.432e-19 -18.380 -18.465 -0.085 101.39 +Pb 1.242e-05 + Pb(OH)2 8.968e-06 8.972e-06 -5.047 -5.047 0.000 (0) + PbOH+ 2.006e-06 1.909e-06 -5.698 -5.719 -0.021 (0) + Pb(OH)3- 1.307e-06 1.244e-06 -5.884 -5.905 -0.021 (0) + Pb(OH)4-2 4.194e-08 3.444e-08 -7.377 -7.463 -0.086 (0) + PbCO3 2.974e-08 2.975e-08 -7.527 -7.526 0.000 (0) + Pb3(OH)4+2 1.820e-08 1.495e-08 -7.740 -7.825 -0.086 (0) + Pb+2 9.871e-09 8.105e-09 -8.006 -8.091 -0.086 -15.50 + PbCl+ 3.825e-10 3.641e-10 -9.417 -9.439 -0.021 7.96 + Pb(CO3)2-2 1.923e-11 1.579e-11 -10.716 -10.802 -0.086 (0) + PbHCO3+ 2.522e-12 2.401e-12 -11.598 -11.620 -0.021 (0) + PbCl2 6.510e-13 6.513e-13 -12.186 -12.186 0.000 34.97 + Pb2OH+3 5.398e-13 3.464e-13 -12.268 -12.460 -0.193 (0) + PbCl3- 6.133e-16 5.838e-16 -15.212 -15.234 -0.021 65.96 + PbCl4-2 3.840e-19 3.153e-19 -18.416 -18.501 -0.086 101.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Aragonite -1.57 -9.90 -8.34 CaCO3 - Calcite -1.42 -9.90 -8.48 CaCO3 - Cerussite -1.56 -14.69 -13.13 PbCO3 - CH4(g) -146.92 -149.72 -2.80 CH4 - CO2(g) -8.47 -9.93 -1.47 CO2 + Aragonite -1.61 -9.94 -8.34 CaCO3 + Calcite -1.46 -9.94 -8.48 CaCO3 + Cerussite -1.64 -14.77 -13.13 PbCO3 + CH4(g) -147.15 -149.95 -2.80 CH4 + CO2(g) -8.69 -10.16 -1.47 CO2 H2(g) -41.09 -44.19 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Hydrocerussite 0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -0.71 11.92 12.64 PbO + Litharge -0.56 12.07 12.64 PbO O2(g) -1.10 -3.99 -2.89 O2 - Pb -33.25 13.92 47.17 Pb - Pb(OH)2 3.77 11.92 8.15 Pb(OH)2 + Pb -33.11 14.07 47.17 Pb + Pb(OH)2 3.92 12.07 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8848,38 +8848,38 @@ Mixture 6. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite -1.60 -10.08 -8.48 0.000e+00 0.000e+00 -Cerussite -1.76 -14.89 -13.13 0.000e+00 0.000e+00 -Hydrocerussite 0.00 -5.82 -5.82 9.798e-07 1.085e-06 1.052e-07 -Litharge -0.32 12.32 12.64 0.000e+00 0.000e+00 +Calcite -1.58 -10.06 -8.48 0.000e+00 0.000e+00 +Cerussite -1.78 -14.91 -13.13 0.000e+00 0.000e+00 +Hydrocerussite 0.00 -5.82 -5.82 5.745e-07 5.774e-07 2.906e-09 +Litharge -0.27 12.36 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - -7.334e-16 Surface + diffuse layer charge, eq + -2.269e-15 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.851e-01 psi, V - 7.205e+00 -F*psi/RT - 1.346e+03 exp(-F*psi/RT) + -1.848e-01 psi, V + 7.194e+00 -F*psi/RT + 1.332e+03 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.633e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.880e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.620e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.865e+01 (= c_DL / c_free if z is +1). Element Moles - C 1.9290e-10 + C 1.6802e-10 Ca 4.9995e-04 - Cl 3.6596e-08 - H 3.2123e-07 - O 4.4439e-07 - Pb 2.2599e-07 + Cl 3.6788e-08 + H 3.5064e-07 + O 4.7375e-07 + Pb 2.4350e-07 Sura 1.000e-03 moles @@ -8892,99 +8892,99 @@ Sura Elements Molality Moles - C 5.653e-07 5.654e-11 - Ca 6.715e-04 6.716e-08 + C 5.608e-07 5.608e-11 + Ca 6.783e-04 6.784e-08 Cl 1.171e-03 1.171e-07 - Pb 2.186e-05 2.186e-09 + Pb 2.426e-05 2.426e-09 ----------------------------Description of solution---------------------------- - pH = 10.195 Charge balance - pe = 10.284 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 192 + pH = 10.234 Charge balance + pe = 10.245 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 196 Density (g/cm³) = 0.99711 Volume (L) = 0.00010 - Viscosity (mPa s) = 0.89072 + Viscosity (mPa s) = 0.89073 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.013e-03 + Ionic strength (mol/kgw) = 2.035e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 2.131e-04 - Total CO2 (mol/kg) = 5.653e-07 + Total alkalinity (eq/kg) = 2.343e-04 + Total CO2 (mol/kg) = 5.608e-07 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.986e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.11 + Electrical balance (eq) = -1.470e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 1 (16 overall) - Total H = 1.110262e-02 - Total O = 5.551332e-03 + Total H = 1.110200e-02 + Total O = 5.551023e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.666e-04 1.585e-04 -3.778 -3.800 -0.022 -4.09 - H+ 6.691e-11 6.387e-11 -10.175 -10.195 -0.020 0.00 + OH- 1.822e-04 1.733e-04 -3.739 -3.761 -0.022 -4.09 + H+ 6.121e-11 5.841e-11 -10.213 -10.234 -0.020 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -149.965 -149.965 0.000 35.46 -C(4) 5.653e-07 - HCO3- 2.168e-07 2.065e-07 -6.664 -6.685 -0.021 24.59 - CO3-2 1.843e-07 1.516e-07 -6.734 -6.819 -0.085 -3.88 - CaCO3 1.402e-07 1.403e-07 -6.853 -6.853 0.000 -14.60 - PbCO3 2.240e-08 2.241e-08 -7.650 -7.650 0.000 (0) - CaHCO3+ 1.523e-09 1.451e-09 -8.817 -8.838 -0.021 9.68 - CO2 2.964e-11 2.965e-11 -10.528 -10.528 0.000 34.43 - Pb(CO3)2-2 1.041e-11 8.535e-12 -10.982 -11.069 -0.086 (0) - PbHCO3+ 1.466e-12 1.395e-12 -11.834 -11.855 -0.022 (0) - (CO2)2 1.613e-23 1.614e-23 -22.792 -22.792 0.000 68.87 -Ca 6.715e-04 - Ca+2 6.698e-04 5.509e-04 -3.174 -3.259 -0.085 -18.10 - CaOH+ 1.504e-06 1.431e-06 -5.823 -5.844 -0.022 (0) - CaCO3 1.402e-07 1.403e-07 -6.853 -6.853 0.000 -14.60 - CaHCO3+ 1.523e-09 1.451e-09 -8.817 -8.838 -0.021 9.68 + CH4 0.000e+00 0.000e+00 -150.031 -150.030 0.000 35.46 +C(4) 5.608e-07 + HCO3- 2.039e-07 1.941e-07 -6.691 -6.712 -0.021 24.59 + CO3-2 1.896e-07 1.559e-07 -6.722 -6.807 -0.085 -3.88 + CaCO3 1.455e-07 1.455e-07 -6.837 -6.837 0.000 -14.60 + PbCO3 2.130e-08 2.131e-08 -7.672 -7.671 0.000 (0) + CaHCO3+ 4.369e-10 4.162e-10 -9.360 -9.381 -0.021 122.65 + CO2 2.549e-11 2.550e-11 -10.594 -10.594 0.000 34.43 + Pb(CO3)2-2 1.019e-11 8.343e-12 -10.992 -11.079 -0.087 (0) + PbHCO3+ 1.275e-12 1.213e-12 -11.894 -11.916 -0.022 (0) + (CO2)2 1.193e-23 1.193e-23 -22.924 -22.923 0.000 68.87 +Ca 6.783e-04 + Ca+2 6.765e-04 5.558e-04 -3.170 -3.255 -0.085 -18.10 + CaOH+ 1.660e-06 1.579e-06 -5.780 -5.802 -0.022 (0) + CaCO3 1.455e-07 1.455e-07 -6.837 -6.837 0.000 -14.60 + CaHCO3+ 4.369e-10 4.162e-10 -9.360 -9.381 -0.021 122.65 Cl 1.171e-03 - Cl- 1.171e-03 1.114e-03 -2.932 -2.953 -0.022 18.09 - PbCl+ 3.963e-10 3.771e-10 -9.402 -9.424 -0.022 7.96 - PbCl2 6.652e-13 6.655e-13 -12.177 -12.177 0.000 34.97 - HCl 2.445e-14 2.450e-14 -13.612 -13.611 0.001 (0) - PbCl3- 6.187e-16 5.887e-16 -15.209 -15.230 -0.022 65.96 - PbCl4-2 3.828e-19 3.138e-19 -18.417 -18.503 -0.086 101.40 + Cl- 1.171e-03 1.114e-03 -2.931 -2.953 -0.022 18.09 + PbCl+ 3.667e-10 3.488e-10 -9.436 -9.457 -0.022 7.96 + PbCl2 6.154e-13 6.157e-13 -12.211 -12.211 0.000 34.97 + HCl 2.236e-14 2.241e-14 -13.650 -13.650 0.001 (0) + PbCl3- 5.725e-16 5.446e-16 -15.242 -15.264 -0.022 65.96 + PbCl4-2 3.545e-19 2.903e-19 -18.450 -18.537 -0.087 101.40 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.107 -44.107 0.000 28.61 O(0) 1.363e-04 O2 6.813e-05 6.816e-05 -4.167 -4.166 0.000 30.40 -Pb 2.186e-05 - Pb(OH)2 1.581e-05 1.582e-05 -4.801 -4.801 0.000 (0) - Pb(OH)3- 2.988e-06 2.843e-06 -5.525 -5.546 -0.022 (0) - PbOH+ 2.729e-06 2.597e-06 -5.564 -5.586 -0.022 (0) - Pb(OH)4-2 1.244e-07 1.020e-07 -6.905 -6.992 -0.086 (0) - Pb3(OH)4+2 5.946e-08 4.874e-08 -7.226 -7.312 -0.086 (0) - PbCO3 2.240e-08 2.241e-08 -7.650 -7.650 0.000 (0) - Pb+2 1.038e-08 8.506e-09 -7.984 -8.070 -0.086 -15.50 - PbCl+ 3.963e-10 3.771e-10 -9.402 -9.424 -0.022 7.96 - Pb(CO3)2-2 1.041e-11 8.535e-12 -10.982 -11.069 -0.086 (0) - PbHCO3+ 1.466e-12 1.395e-12 -11.834 -11.855 -0.022 (0) - Pb2OH+3 7.734e-13 4.944e-13 -12.112 -12.306 -0.194 (0) - PbCl2 6.652e-13 6.655e-13 -12.177 -12.177 0.000 34.97 - PbCl3- 6.187e-16 5.887e-16 -15.209 -15.230 -0.022 65.96 - PbCl4-2 3.828e-19 3.138e-19 -18.417 -18.503 -0.086 101.40 +Pb 2.426e-05 + Pb(OH)2 1.748e-05 1.749e-05 -4.757 -4.757 0.000 (0) + Pb(OH)3- 3.614e-06 3.438e-06 -5.442 -5.464 -0.022 (0) + PbOH+ 2.761e-06 2.626e-06 -5.559 -5.581 -0.022 (0) + Pb(OH)4-2 1.647e-07 1.348e-07 -6.783 -6.870 -0.087 (0) + Pb3(OH)4+2 6.734e-08 5.514e-08 -7.172 -7.259 -0.087 (0) + PbCO3 2.130e-08 2.131e-08 -7.672 -7.671 0.000 (0) + Pb+2 9.608e-09 7.868e-09 -8.017 -8.104 -0.087 -15.50 + PbCl+ 3.667e-10 3.488e-10 -9.436 -9.457 -0.022 7.96 + Pb(CO3)2-2 1.019e-11 8.343e-12 -10.992 -11.079 -0.087 (0) + PbHCO3+ 1.275e-12 1.213e-12 -11.894 -11.916 -0.022 (0) + Pb2OH+3 7.253e-13 4.626e-13 -12.140 -12.335 -0.195 (0) + PbCl2 6.154e-13 6.157e-13 -12.211 -12.211 0.000 34.97 + PbCl3- 5.725e-16 5.446e-16 -15.242 -15.264 -0.022 65.96 + PbCl4-2 3.545e-19 2.903e-19 -18.450 -18.537 -0.087 101.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Aragonite -1.74 -10.08 -8.34 CaCO3 - Calcite -1.60 -10.08 -8.48 CaCO3 - Cerussite -1.76 -14.89 -13.13 PbCO3 - CH4(g) -147.16 -149.96 -2.80 CH4 - CO2(g) -9.06 -10.53 -1.47 CO2 + Aragonite -1.73 -10.06 -8.34 CaCO3 + Calcite -1.58 -10.06 -8.48 CaCO3 + Cerussite -1.78 -14.91 -13.13 PbCO3 + CH4(g) -147.23 -150.03 -2.80 CH4 + CO2(g) -9.13 -10.59 -1.47 CO2 H2(g) -41.01 -44.11 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Hydrocerussite 0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -0.32 12.32 12.64 PbO + Litharge -0.27 12.36 12.64 PbO O2(g) -1.27 -4.17 -2.89 O2 - Pb -32.77 14.40 47.17 Pb - Pb(OH)2 4.17 12.32 8.15 Pb(OH)2 + Pb -32.73 14.45 47.17 Pb + Pb(OH)2 4.21 12.36 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9004,38 +9004,38 @@ Mixture 7. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite -1.61 -10.09 -8.48 0.000e+00 0.000e+00 -Cerussite -1.85 -14.98 -13.13 0.000e+00 0.000e+00 -Hydrocerussite 0.00 -5.82 -5.82 9.928e-07 9.944e-07 1.617e-09 -Litharge -0.13 12.51 12.64 0.000e+00 0.000e+00 +Calcite -1.60 -10.08 -8.48 0.000e+00 0.000e+00 +Cerussite -1.86 -14.99 -13.13 0.000e+00 0.000e+00 +Hydrocerussite 0.00 -5.82 -5.82 5.743e-07 5.749e-07 5.817e-10 +Litharge -0.11 12.52 12.64 0.000e+00 0.000e+00 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - -1.495e-15 Surface + diffuse layer charge, eq + -1.701e-15 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.843e-01 psi, V - 7.173e+00 -F*psi/RT - 1.304e+03 exp(-F*psi/RT) + -1.841e-01 psi, V + 7.166e+00 -F*psi/RT + 1.295e+03 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.593e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.835e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.584e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.826e+01 (= c_DL / c_free if z is +1). Element Moles - C 1.7120e-10 + C 1.5503e-10 Ca 4.9991e-04 - Cl 3.6660e-08 - H 5.3660e-07 - O 5.9839e-07 - Pb 3.7270e-07 + Cl 3.6852e-08 + H 5.4775e-07 + O 6.0952e-07 + Pb 3.7833e-07 Sura 1.000e-03 moles @@ -9048,99 +9048,99 @@ Sura Elements Molality Moles - C 4.801e-07 4.802e-11 - Ca 6.931e-04 6.932e-08 - Cl 1.155e-03 1.155e-07 - Pb 3.443e-05 3.444e-09 + C 4.856e-07 4.857e-11 + Ca 6.979e-04 6.980e-08 + Cl 1.157e-03 1.157e-07 + Pb 3.580e-05 3.580e-09 ----------------------------Description of solution---------------------------- - pH = 10.322 Charge balance - pe = 10.081 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 204 + pH = 10.339 Charge balance + pe = 10.064 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 206 Density (g/cm³) = 0.99712 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89074 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.078e-03 + Ionic strength (mol/kgw) = 2.093e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 2.987e-04 - Total CO2 (mol/kg) = 4.801e-07 + Total alkalinity (eq/kg) = 3.109e-04 + Total CO2 (mol/kg) = 4.856e-07 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.697e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 + Electrical balance (eq) = -1.738e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 1 (16 overall) - Total H = 1.110255e-02 - Total O = 5.551299e-03 + Total H = 1.110201e-02 + Total O = 5.551027e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.235e-04 2.125e-04 -3.651 -3.673 -0.022 -4.09 - H+ 4.994e-11 4.764e-11 -10.302 -10.322 -0.020 0.00 + OH- 2.323e-04 2.207e-04 -3.634 -3.656 -0.022 -4.09 + H+ 4.807e-11 4.585e-11 -10.318 -10.339 -0.021 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -149.645 -149.645 0.000 35.46 -C(4) 4.801e-07 - CO3-2 1.736e-07 1.424e-07 -6.761 -6.847 -0.086 -3.88 - HCO3- 1.520e-07 1.446e-07 -6.818 -6.840 -0.022 24.59 - CaCO3 1.354e-07 1.355e-07 -6.868 -6.868 0.000 -14.60 - PbCO3 1.804e-08 1.805e-08 -7.744 -7.744 0.000 (0) - CaHCO3+ 1.098e-09 1.045e-09 -8.959 -8.981 -0.021 9.68 - CO2 1.549e-11 1.549e-11 -10.810 -10.810 0.000 34.43 - Pb(CO3)2-2 7.898e-12 6.455e-12 -11.102 -11.190 -0.088 (0) - PbHCO3+ 8.814e-13 8.380e-13 -12.055 -12.077 -0.022 (0) - (CO2)2 4.402e-24 4.404e-24 -23.356 -23.356 0.000 68.87 -Ca 6.931e-04 - Ca+2 6.909e-04 5.665e-04 -3.161 -3.247 -0.086 -18.09 - CaOH+ 2.076e-06 1.974e-06 -5.683 -5.705 -0.022 (0) - CaCO3 1.354e-07 1.355e-07 -6.868 -6.868 0.000 -14.60 - CaHCO3+ 1.098e-09 1.045e-09 -8.959 -8.981 -0.021 9.68 -Cl 1.155e-03 - Cl- 1.155e-03 1.098e-03 -2.938 -2.960 -0.022 18.09 - PbCl+ 3.353e-10 3.188e-10 -9.475 -9.497 -0.022 7.96 - PbCl2 5.542e-13 5.545e-13 -12.256 -12.256 0.000 34.97 - HCl 1.797e-14 1.801e-14 -13.745 -13.744 0.001 (0) - PbCl3- 5.084e-16 4.834e-16 -15.294 -15.316 -0.022 65.96 - PbCl4-2 3.108e-19 2.540e-19 -18.508 -18.595 -0.088 101.40 + CH4 0.000e+00 0.000e+00 -149.668 -149.667 0.000 35.46 +C(4) 4.856e-07 + CO3-2 1.780e-07 1.459e-07 -6.750 -6.836 -0.086 -3.88 + HCO3- 1.499e-07 1.426e-07 -6.824 -6.846 -0.022 24.59 + CaCO3 1.396e-07 1.397e-07 -6.855 -6.855 0.000 -14.60 + PbCO3 1.773e-08 1.774e-08 -7.751 -7.751 0.000 (0) + CaHCO3+ 3.295e-10 3.136e-10 -9.482 -9.504 -0.021 122.65 + CO2 1.470e-11 1.471e-11 -10.833 -10.833 0.000 34.43 + Pb(CO3)2-2 7.961e-12 6.501e-12 -11.099 -11.187 -0.088 (0) + PbHCO3+ 8.339e-13 7.927e-13 -12.079 -12.101 -0.022 (0) + (CO2)2 3.967e-24 3.969e-24 -23.401 -23.401 0.000 68.87 +Ca 6.979e-04 + Ca+2 6.956e-04 5.700e-04 -3.158 -3.244 -0.086 -18.09 + CaOH+ 2.170e-06 2.063e-06 -5.663 -5.685 -0.022 (0) + CaCO3 1.396e-07 1.397e-07 -6.855 -6.855 0.000 -14.60 + CaHCO3+ 3.295e-10 3.136e-10 -9.482 -9.504 -0.021 122.65 +Cl 1.157e-03 + Cl- 1.157e-03 1.099e-03 -2.937 -2.959 -0.022 18.09 + PbCl+ 3.221e-10 3.062e-10 -9.492 -9.514 -0.022 7.96 + PbCl2 5.333e-13 5.335e-13 -12.273 -12.273 0.000 34.97 + HCl 1.733e-14 1.736e-14 -13.761 -13.760 0.001 (0) + PbCl3- 4.901e-16 4.659e-16 -15.310 -15.332 -0.022 65.96 + PbCl4-2 3.002e-19 2.452e-19 -18.523 -18.611 -0.088 101.40 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.956 -43.956 0.000 28.61 O(0) 6.813e-05 O2 3.406e-05 3.408e-05 -4.468 -4.467 0.000 30.40 -Pb 3.443e-05 - Pb(OH)2 2.437e-05 2.438e-05 -4.613 -4.613 0.000 (0) - Pb(OH)3- 6.181e-06 5.877e-06 -5.209 -5.231 -0.022 (0) - PbOH+ 3.140e-06 2.986e-06 -5.503 -5.525 -0.022 (0) - Pb(OH)4-2 3.458e-07 2.826e-07 -6.461 -6.549 -0.088 (0) - Pb3(OH)4+2 1.216e-07 9.936e-08 -6.915 -7.003 -0.088 (0) - PbCO3 1.804e-08 1.805e-08 -7.744 -7.744 0.000 (0) - Pb+2 8.927e-09 7.295e-09 -8.049 -8.137 -0.088 -15.50 - PbCl+ 3.353e-10 3.188e-10 -9.475 -9.497 -0.022 7.96 - Pb(CO3)2-2 7.898e-12 6.455e-12 -11.102 -11.190 -0.088 (0) - PbHCO3+ 8.814e-13 8.380e-13 -12.055 -12.077 -0.022 (0) - Pb2OH+3 7.680e-13 4.876e-13 -12.115 -12.312 -0.197 (0) - PbCl2 5.542e-13 5.545e-13 -12.256 -12.256 0.000 34.97 - PbCl3- 5.084e-16 4.834e-16 -15.294 -15.316 -0.022 65.96 - PbCl4-2 3.108e-19 2.540e-19 -18.508 -18.595 -0.088 101.40 +Pb 3.580e-05 + Pb(OH)2 2.523e-05 2.524e-05 -4.598 -4.598 0.000 (0) + Pb(OH)3- 6.649e-06 6.321e-06 -5.177 -5.199 -0.022 (0) + PbOH+ 3.130e-06 2.975e-06 -5.504 -5.526 -0.022 (0) + Pb(OH)4-2 3.867e-07 3.158e-07 -6.413 -6.501 -0.088 (0) + Pb3(OH)4+2 1.251e-07 1.021e-07 -6.903 -6.991 -0.088 (0) + PbCO3 1.773e-08 1.774e-08 -7.751 -7.751 0.000 (0) + Pb+2 8.567e-09 6.996e-09 -8.067 -8.155 -0.088 -15.50 + PbCl+ 3.221e-10 3.062e-10 -9.492 -9.514 -0.022 7.96 + Pb(CO3)2-2 7.961e-12 6.501e-12 -11.099 -11.187 -0.088 (0) + PbHCO3+ 8.339e-13 7.927e-13 -12.079 -12.101 -0.022 (0) + Pb2OH+3 7.351e-13 4.660e-13 -12.134 -12.332 -0.198 (0) + PbCl2 5.333e-13 5.335e-13 -12.273 -12.273 0.000 34.97 + PbCl3- 4.901e-16 4.659e-16 -15.310 -15.332 -0.022 65.96 + PbCl4-2 3.002e-19 2.452e-19 -18.523 -18.611 -0.088 101.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Aragonite -1.76 -10.09 -8.34 CaCO3 - Calcite -1.61 -10.09 -8.48 CaCO3 - Cerussite -1.85 -14.98 -13.13 PbCO3 - CH4(g) -146.84 -149.64 -2.80 CH4 - CO2(g) -9.34 -10.81 -1.47 CO2 + Aragonite -1.74 -10.08 -8.34 CaCO3 + Calcite -1.60 -10.08 -8.48 CaCO3 + Cerussite -1.86 -14.99 -13.13 PbCO3 + CH4(g) -146.87 -149.67 -2.80 CH4 + CO2(g) -9.36 -10.83 -1.47 CO2 H2(g) -40.86 -43.96 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Hydrocerussite 0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 - Litharge -0.13 12.51 12.64 PbO + Litharge -0.11 12.52 12.64 PbO O2(g) -1.58 -4.47 -2.89 O2 - Pb -32.43 14.74 47.17 Pb - Pb(OH)2 4.36 12.51 8.15 Pb(OH)2 + Pb -32.42 14.76 47.17 Pb + Pb(OH)2 4.37 12.52 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9160,134 +9160,134 @@ Mixture 8. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite -1.60 -10.08 -8.48 0.000e+00 0.000e+00 +Calcite -1.59 -10.07 -8.48 0.000e+00 0.000e+00 Cerussite -1.92 -15.05 -13.13 0.000e+00 0.000e+00 -Hydrocerussite 0.00 -5.82 -5.82 7.314e-07 7.321e-07 7.378e-10 -Litharge 0.00 12.64 12.64 2.680e-06 5.524e-06 2.844e-06 -Pb -0.00 47.17 47.17 1.000e+01 1.000e+01 -5.533e-06 +Hydrocerussite 0.00 -5.82 -5.82 4.346e-07 4.349e-07 3.290e-10 +Litharge 0.00 12.64 12.64 3.277e-06 6.405e-06 3.128e-06 +Pb 0.00 47.17 47.17 1.000e+01 1.000e+01 -5.533e-06 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Sura - 1.348e-15 Surface + diffuse layer charge, eq + 1.388e-14 Surface + diffuse layer charge, eq -1.000e-03 Surface charge, eq -9.649e-02 sigma, C/m² - -1.835e-01 psi, V - 7.141e+00 -F*psi/RT - 1.262e+03 exp(-F*psi/RT) + -1.834e-01 psi, V + 7.137e+00 -F*psi/RT + 1.258e+03 exp(-F*psi/RT) 1.000e+02 specific area, m²/g 1.000e+03 m² for 1.000e+01 g Water in diffuse layer: 9.000e-04 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -8.550e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.788e+01 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -8.546e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.784e+01 (= c_DL / c_free if z is +1). Element Moles - C 1.6565e-10 - Ca 4.9987e-04 - Cl 3.6732e-08 - H 7.5660e-07 - O 7.5707e-07 - Pb 5.2217e-07 + C 1.5239e-10 + Ca 4.9988e-04 + Cl 3.6921e-08 + H 7.4612e-07 + O 7.4656e-07 + Pb 5.1344e-07 Sura 1.000e-03 moles Mole Log Species Moles Fraction Molality Molality - Sura- 1.000e-03 1.000 1.001e+01 1.001 + Sura- 1.000e-03 1.000 1.001e+01 1.000 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 4.495e-07 4.490e-11 - Ca 7.172e-04 7.163e-08 - Cl 1.138e-03 1.136e-07 - Pb 4.782e-05 4.776e-09 + C 4.556e-07 4.551e-11 + Ca 7.195e-04 7.187e-08 + Cl 1.142e-03 1.141e-07 + Pb 4.788e-05 4.783e-09 ----------------------------Description of solution---------------------------- - pH = 10.417 Charge balance - pe = -6.166 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 216 + pH = 10.421 Charge balance + pe = -6.169 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 217 Density (g/cm³) = 0.99712 Volume (L) = 0.00010 - Viscosity (mPa s) = 0.89075 + Viscosity (mPa s) = 0.89076 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.147e-03 - Mass of water (kg) = 9.988e-05 - Total alkalinity (eq/kg) = 3.854e-04 - Total CO2 (mol/kg) = 4.495e-07 + Ionic strength (mol/kgw) = 2.155e-03 + Mass of water (kg) = 9.989e-05 + Total alkalinity (eq/kg) = 3.881e-04 + Total CO2 (mol/kg) = 4.556e-07 Temperature (°C) = 25.00 - Electrical balance (eq) = 6.827e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.24 - Iterations = 1 (26 overall) - Total H = 1.108781e-02 - Total O = 5.543926e-03 + Electrical balance (eq) = 4.929e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.17 + Iterations = 1 (16 overall) + Total H = 1.108920e-02 + Total O = 5.544618e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.784e-04 2.643e-04 -3.555 -3.578 -0.022 -4.09 - H+ 4.017e-11 3.829e-11 -10.396 -10.417 -0.021 0.00 + OH- 2.807e-04 2.666e-04 -3.552 -3.574 -0.022 -4.09 + H+ 3.984e-11 3.797e-11 -10.400 -10.421 -0.021 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 2.387e-21 CH4 2.387e-21 2.389e-21 -20.622 -20.622 0.000 35.46 -C(4) 4.495e-07 - CO3-2 1.729e-07 1.414e-07 -6.762 -6.849 -0.087 -3.88 - CaCO3 1.387e-07 1.387e-07 -6.858 -6.858 0.000 -14.60 - HCO3- 1.214e-07 1.155e-07 -6.916 -6.938 -0.022 24.59 +C(4) 4.556e-07 + CO3-2 1.759e-07 1.438e-07 -6.755 -6.842 -0.088 -3.88 + CaCO3 1.414e-07 1.415e-07 -6.850 -6.849 0.000 -14.60 + HCO3- 1.224e-07 1.164e-07 -6.912 -6.934 -0.022 24.59 PbCO3 1.556e-08 1.557e-08 -7.808 -7.808 0.000 (0) - CaHCO3+ 9.043e-10 8.603e-10 -9.044 -9.065 -0.022 9.68 + CaHCO3+ 2.765e-10 2.630e-10 -9.558 -9.580 -0.022 122.65 CO2 9.937e-12 9.940e-12 -11.003 -11.003 0.000 34.43 - Pb(CO3)2-2 6.788e-12 5.530e-12 -11.168 -11.257 -0.089 (0) - PbHCO3+ 6.115e-13 5.810e-13 -12.214 -12.236 -0.022 (0) + Pb(CO3)2-2 6.905e-12 5.623e-12 -11.161 -11.250 -0.089 (0) + PbHCO3+ 6.065e-13 5.761e-13 -12.217 -12.239 -0.022 (0) (CO2)2 1.813e-24 1.814e-24 -23.742 -23.741 0.000 68.87 -Ca 7.172e-04 - Ca+2 7.144e-04 5.840e-04 -3.146 -3.234 -0.087 -18.09 - CaOH+ 2.664e-06 2.531e-06 -5.574 -5.597 -0.022 (0) - CaCO3 1.387e-07 1.387e-07 -6.858 -6.858 0.000 -14.60 - CaHCO3+ 9.043e-10 8.603e-10 -9.044 -9.065 -0.022 9.68 -Cl 1.138e-03 - Cl- 1.138e-03 1.081e-03 -2.944 -2.966 -0.022 18.09 - PbCl+ 2.869e-10 2.725e-10 -9.542 -9.565 -0.022 7.96 - PbCl2 4.665e-13 4.667e-13 -12.331 -12.331 0.000 34.97 - HCl 1.422e-14 1.425e-14 -13.847 -13.846 0.001 (0) - PbCl3- 4.217e-16 4.006e-16 -15.375 -15.397 -0.022 65.97 - PbCl4-2 2.544e-19 2.072e-19 -18.595 -18.684 -0.089 101.40 +Ca 7.195e-04 + Ca+2 7.167e-04 5.857e-04 -3.145 -3.232 -0.088 -18.09 + CaOH+ 2.695e-06 2.560e-06 -5.569 -5.592 -0.022 (0) + CaCO3 1.414e-07 1.415e-07 -6.850 -6.849 0.000 -14.60 + CaHCO3+ 2.765e-10 2.630e-10 -9.558 -9.580 -0.022 122.65 +Cl 1.142e-03 + Cl- 1.142e-03 1.084e-03 -2.942 -2.965 -0.022 18.09 + PbCl+ 2.831e-10 2.689e-10 -9.548 -9.570 -0.022 7.96 + PbCl2 4.620e-13 4.622e-13 -12.335 -12.335 0.000 34.97 + HCl 1.415e-14 1.418e-14 -13.849 -13.848 0.001 (0) + PbCl3- 4.191e-16 3.981e-16 -15.378 -15.400 -0.022 65.97 + PbCl4-2 2.537e-19 2.066e-19 -18.596 -18.685 -0.089 101.40 H(0) 4.451e-12 H2 2.225e-12 2.226e-12 -11.653 -11.652 0.000 28.61 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -69.075 -69.075 0.000 30.40 -Pb 4.782e-05 +Pb 4.788e-05 Pb(OH)2 3.276e-05 3.277e-05 -4.485 -4.484 0.000 (0) - Pb(OH)3- 1.034e-05 9.828e-06 -4.985 -5.008 -0.022 (0) - PbOH+ 3.395e-06 3.226e-06 -5.469 -5.491 -0.022 (0) - Pb(OH)4-2 7.218e-07 5.880e-07 -6.142 -6.231 -0.089 (0) - Pb3(OH)4+2 1.914e-07 1.559e-07 -6.718 -6.807 -0.089 (0) + Pb(OH)3- 1.043e-05 9.910e-06 -4.982 -5.004 -0.022 (0) + PbOH+ 3.367e-06 3.199e-06 -5.473 -5.495 -0.022 (0) + Pb(OH)4-2 7.342e-07 5.979e-07 -6.134 -6.223 -0.089 (0) + Pb3(OH)4+2 1.883e-07 1.533e-07 -6.725 -6.814 -0.089 (0) PbCO3 1.556e-08 1.557e-08 -7.808 -7.808 0.000 (0) - Pb+2 7.776e-09 6.335e-09 -8.109 -8.198 -0.089 -15.49 - PbCl+ 2.869e-10 2.725e-10 -9.542 -9.565 -0.022 7.96 - Pb(CO3)2-2 6.788e-12 5.530e-12 -11.168 -11.257 -0.089 (0) - Pb2OH+3 7.256e-13 4.575e-13 -12.139 -12.340 -0.200 (0) - PbHCO3+ 6.115e-13 5.810e-13 -12.214 -12.236 -0.022 (0) - PbCl2 4.665e-13 4.667e-13 -12.331 -12.331 0.000 34.97 - PbCl3- 4.217e-16 4.006e-16 -15.375 -15.397 -0.022 65.97 - PbCl4-2 2.544e-19 2.072e-19 -18.595 -18.684 -0.089 101.40 + Pb+2 7.650e-09 6.230e-09 -8.116 -8.206 -0.089 -15.49 + PbCl+ 2.831e-10 2.689e-10 -9.548 -9.570 -0.022 7.96 + Pb(CO3)2-2 6.905e-12 5.623e-12 -11.161 -11.250 -0.089 (0) + Pb2OH+3 7.082e-13 4.461e-13 -12.150 -12.351 -0.201 (0) + PbHCO3+ 6.065e-13 5.761e-13 -12.217 -12.239 -0.022 (0) + PbCl2 4.620e-13 4.622e-13 -12.335 -12.335 0.000 34.97 + PbCl3- 4.191e-16 3.981e-16 -15.378 -15.400 -0.022 65.97 + PbCl4-2 2.537e-19 2.066e-19 -18.596 -18.685 -0.089 101.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Aragonite -1.75 -10.08 -8.34 CaCO3 - Calcite -1.60 -10.08 -8.48 CaCO3 + Aragonite -1.74 -10.07 -8.34 CaCO3 + Calcite -1.59 -10.07 -8.48 CaCO3 Cerussite -1.92 -15.05 -13.13 PbCO3 CH4(g) -17.82 -20.62 -2.80 CH4 CO2(g) -9.53 -11.00 -1.47 CO2 @@ -9296,7 +9296,7 @@ Pb 4.782e-05 Hydrocerussite 0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 Litharge 0.00 12.64 12.64 PbO O2(g) -66.18 -69.08 -2.89 O2 - Pb -0.00 47.17 47.17 Pb + Pb 0.00 47.17 47.17 Pb Pb(OH)2 4.49 12.64 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -9316,99 +9316,99 @@ Mixture 9. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite -1.60 -10.08 -8.48 0.000e+00 0.000e+00 +Calcite -1.59 -10.07 -8.48 0.000e+00 0.000e+00 Cerussite -1.92 -15.05 -13.13 0.000e+00 0.000e+00 -Hydrocerussite 0.00 -5.82 -5.82 1.924e-07 1.924e-07 1.678e-11 -Litharge 0.00 12.64 12.64 1.577e-09 7.449e-09 5.872e-09 +Hydrocerussite 0.00 -5.82 -5.82 1.935e-07 1.935e-07 9.043e-12 +Litharge 0.00 12.64 12.64 3.300e-09 6.711e-09 3.410e-09 Pb 0.00 47.17 47.17 1.000e+01 1.000e+01 0.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 4.505e-07 4.505e-11 - Ca 7.147e-04 7.147e-08 - Cl 1.139e-03 1.139e-07 - Pb 4.783e-05 4.783e-09 + C 4.562e-07 4.562e-11 + Ca 7.177e-04 7.177e-08 + Cl 1.143e-03 1.143e-07 + Pb 4.789e-05 4.789e-09 ----------------------------Description of solution---------------------------- - pH = 10.418 Charge balance - pe = -6.167 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 216 + pH = 10.421 Charge balance + pe = -6.170 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 217 Density (g/cm³) = 0.99712 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89075 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.143e-03 + Ionic strength (mol/kgw) = 2.152e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 3.860e-04 - Total CO2 (mol/kg) = 4.505e-07 + Total alkalinity (eq/kg) = 3.884e-04 + Total CO2 (mol/kg) = 4.562e-07 Temperature (°C) = 25.00 - Electrical balance (eq) = -4.193e-13 + Electrical balance (eq) = -3.780e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 1 Total H = 1.110142e-02 - Total O = 5.550729e-03 + Total O = 5.550730e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.789e-04 2.649e-04 -3.555 -3.577 -0.022 -4.09 - H+ 4.009e-11 3.821e-11 -10.397 -10.418 -0.021 0.00 + OH- 2.810e-04 2.669e-04 -3.551 -3.574 -0.022 -4.09 + H+ 3.979e-11 3.792e-11 -10.400 -10.421 -0.021 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 2.387e-21 CH4 2.387e-21 2.389e-21 -20.622 -20.622 0.000 35.46 -C(4) 4.505e-07 - CO3-2 1.736e-07 1.420e-07 -6.761 -6.848 -0.087 -3.88 - CaCO3 1.388e-07 1.388e-07 -6.858 -6.857 0.000 -14.60 - HCO3- 1.216e-07 1.157e-07 -6.915 -6.937 -0.022 24.59 +C(4) 4.562e-07 + CO3-2 1.763e-07 1.442e-07 -6.754 -6.841 -0.087 -3.88 + CaCO3 1.414e-07 1.415e-07 -6.849 -6.849 0.000 -14.60 + HCO3- 1.226e-07 1.166e-07 -6.912 -6.933 -0.022 24.59 PbCO3 1.556e-08 1.557e-08 -7.808 -7.808 0.000 (0) - CaHCO3+ 9.031e-10 8.592e-10 -9.044 -9.066 -0.022 9.68 + CaHCO3+ 2.762e-10 2.627e-10 -9.559 -9.580 -0.022 122.65 CO2 9.937e-12 9.940e-12 -11.003 -11.003 0.000 34.43 - Pb(CO3)2-2 6.814e-12 5.552e-12 -11.167 -11.256 -0.089 (0) - PbHCO3+ 6.103e-13 5.798e-13 -12.214 -12.237 -0.022 (0) + Pb(CO3)2-2 6.921e-12 5.637e-12 -11.160 -11.249 -0.089 (0) + PbHCO3+ 6.057e-13 5.754e-13 -12.218 -12.240 -0.022 (0) (CO2)2 1.813e-24 1.814e-24 -23.742 -23.741 0.000 68.87 -Ca 7.147e-04 - Ca+2 7.119e-04 5.821e-04 -3.148 -3.235 -0.087 -18.09 - CaOH+ 2.661e-06 2.528e-06 -5.575 -5.597 -0.022 (0) - CaCO3 1.388e-07 1.388e-07 -6.858 -6.857 0.000 -14.60 - CaHCO3+ 9.031e-10 8.592e-10 -9.044 -9.066 -0.022 9.68 -Cl 1.139e-03 - Cl- 1.139e-03 1.082e-03 -2.943 -2.966 -0.022 18.09 - PbCl+ 2.861e-10 2.718e-10 -9.544 -9.566 -0.022 7.96 - PbCl2 4.658e-13 4.661e-13 -12.332 -12.332 0.000 34.97 - HCl 1.421e-14 1.424e-14 -13.847 -13.846 0.001 (0) - PbCl3- 4.216e-16 4.006e-16 -15.375 -15.397 -0.022 65.97 - PbCl4-2 2.546e-19 2.074e-19 -18.594 -18.683 -0.089 101.40 +Ca 7.177e-04 + Ca+2 7.149e-04 5.843e-04 -3.146 -3.233 -0.088 -18.09 + CaOH+ 2.692e-06 2.557e-06 -5.570 -5.592 -0.022 (0) + CaCO3 1.414e-07 1.415e-07 -6.849 -6.849 0.000 -14.60 + CaHCO3+ 2.762e-10 2.627e-10 -9.559 -9.580 -0.022 122.65 +Cl 1.143e-03 + Cl- 1.143e-03 1.085e-03 -2.942 -2.964 -0.022 18.09 + PbCl+ 2.827e-10 2.685e-10 -9.549 -9.571 -0.022 7.96 + PbCl2 4.617e-13 4.620e-13 -12.336 -12.335 0.000 34.97 + HCl 1.415e-14 1.418e-14 -13.849 -13.848 0.001 (0) + PbCl3- 4.192e-16 3.983e-16 -15.378 -15.400 -0.022 65.97 + PbCl4-2 2.540e-19 2.069e-19 -18.595 -18.684 -0.089 101.40 H(0) 4.451e-12 H2 2.225e-12 2.226e-12 -11.653 -11.652 0.000 28.61 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -69.075 -69.075 0.000 30.40 -Pb 4.783e-05 +Pb 4.789e-05 Pb(OH)2 3.276e-05 3.277e-05 -4.485 -4.484 0.000 (0) - Pb(OH)3- 1.036e-05 9.847e-06 -4.984 -5.007 -0.022 (0) - PbOH+ 3.389e-06 3.219e-06 -5.470 -5.492 -0.022 (0) - Pb(OH)4-2 7.245e-07 5.903e-07 -6.140 -6.229 -0.089 (0) - Pb3(OH)4+2 1.906e-07 1.553e-07 -6.720 -6.809 -0.089 (0) + Pb(OH)3- 1.044e-05 9.922e-06 -4.981 -5.003 -0.022 (0) + PbOH+ 3.363e-06 3.195e-06 -5.473 -5.496 -0.022 (0) + Pb(OH)4-2 7.359e-07 5.993e-07 -6.133 -6.222 -0.089 (0) + Pb3(OH)4+2 1.878e-07 1.529e-07 -6.726 -6.816 -0.089 (0) PbCO3 1.556e-08 1.557e-08 -7.808 -7.808 0.000 (0) - Pb+2 7.744e-09 6.310e-09 -8.111 -8.200 -0.089 -15.49 - PbCl+ 2.861e-10 2.718e-10 -9.544 -9.566 -0.022 7.96 - Pb(CO3)2-2 6.814e-12 5.552e-12 -11.167 -11.256 -0.089 (0) - Pb2OH+3 7.210e-13 4.548e-13 -12.142 -12.342 -0.200 (0) - PbHCO3+ 6.103e-13 5.798e-13 -12.214 -12.237 -0.022 (0) - PbCl2 4.658e-13 4.661e-13 -12.332 -12.332 0.000 34.97 - PbCl3- 4.216e-16 4.006e-16 -15.375 -15.397 -0.022 65.97 - PbCl4-2 2.546e-19 2.074e-19 -18.594 -18.683 -0.089 101.40 + Pb+2 7.630e-09 6.215e-09 -8.117 -8.207 -0.089 -15.49 + PbCl+ 2.827e-10 2.685e-10 -9.549 -9.571 -0.022 7.96 + Pb(CO3)2-2 6.921e-12 5.637e-12 -11.160 -11.249 -0.089 (0) + Pb2OH+3 7.054e-13 4.445e-13 -12.152 -12.352 -0.201 (0) + PbHCO3+ 6.057e-13 5.754e-13 -12.218 -12.240 -0.022 (0) + PbCl2 4.617e-13 4.620e-13 -12.336 -12.335 0.000 34.97 + PbCl3- 4.192e-16 3.983e-16 -15.378 -15.400 -0.022 65.97 + PbCl4-2 2.540e-19 2.069e-19 -18.595 -18.684 -0.089 101.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Aragonite -1.75 -10.08 -8.34 CaCO3 - Calcite -1.60 -10.08 -8.48 CaCO3 + Aragonite -1.74 -10.07 -8.34 CaCO3 + Calcite -1.59 -10.07 -8.48 CaCO3 Cerussite -1.92 -15.05 -13.13 PbCO3 CH4(g) -17.82 -20.62 -2.80 CH4 CO2(g) -9.53 -11.00 -1.47 CO2 @@ -9437,99 +9437,99 @@ Mixture 10. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite -1.60 -10.08 -8.48 0.000e+00 0.000e+00 +Calcite -1.59 -10.07 -8.48 0.000e+00 0.000e+00 Cerussite -1.92 -15.05 -13.13 0.000e+00 0.000e+00 -Hydrocerussite 0.00 -5.82 -5.82 1.016e-07 1.016e-07 1.409e-11 -Litharge -0.00 12.64 12.64 0.000e+00 8.195e-11 8.195e-11 -Pb 0.00 47.17 47.17 1.000e+01 1.000e+01 -3.553e-15 +Hydrocerussite 0.00 -5.82 -5.82 1.011e-07 1.011e-07 7.768e-12 +Litharge -0.00 12.64 12.64 1.774e-12 4.961e-11 4.784e-11 +Pb -0.00 47.17 47.17 1.000e+01 1.000e+01 0.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 4.508e-07 4.508e-11 - Ca 7.147e-04 7.147e-08 - Cl 1.139e-03 1.139e-07 - Pb 4.783e-05 4.783e-09 + C 4.562e-07 4.562e-11 + Ca 7.177e-04 7.177e-08 + Cl 1.143e-03 1.143e-07 + Pb 4.789e-05 4.789e-09 ----------------------------Description of solution---------------------------- - pH = 10.418 Charge balance - pe = -6.167 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 216 + pH = 10.421 Charge balance + pe = -6.170 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 217 Density (g/cm³) = 0.99712 Volume (L) = 0.00010 Viscosity (mPa s) = 0.89075 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.143e-03 + Ionic strength (mol/kgw) = 2.152e-03 Mass of water (kg) = 1.000e-04 - Total alkalinity (eq/kg) = 3.861e-04 - Total CO2 (mol/kg) = 4.508e-07 + Total alkalinity (eq/kg) = 3.884e-04 + Total CO2 (mol/kg) = 4.562e-07 Temperature (°C) = 25.00 - Electrical balance (eq) = -1.505e-13 + Electrical balance (eq) = -2.478e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 1 Total H = 1.110134e-02 - Total O = 5.550691e-03 + Total O = 5.550690e-03 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.790e-04 2.650e-04 -3.554 -3.577 -0.022 -4.09 - H+ 4.007e-11 3.820e-11 -10.397 -10.418 -0.021 0.00 + OH- 2.811e-04 2.669e-04 -3.551 -3.574 -0.022 -4.09 + H+ 3.978e-11 3.792e-11 -10.400 -10.421 -0.021 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 2.387e-21 CH4 2.387e-21 2.389e-21 -20.622 -20.622 0.000 35.46 -C(4) 4.508e-07 - CO3-2 1.737e-07 1.421e-07 -6.760 -6.847 -0.087 -3.88 - CaCO3 1.389e-07 1.390e-07 -6.857 -6.857 0.000 -14.60 - HCO3- 1.217e-07 1.157e-07 -6.915 -6.937 -0.022 24.59 +C(4) 4.562e-07 + CO3-2 1.763e-07 1.442e-07 -6.754 -6.841 -0.087 -3.88 + CaCO3 1.414e-07 1.415e-07 -6.849 -6.849 0.000 -14.60 + HCO3- 1.226e-07 1.166e-07 -6.912 -6.933 -0.022 24.59 PbCO3 1.556e-08 1.557e-08 -7.808 -7.808 0.000 (0) - CaHCO3+ 9.035e-10 8.596e-10 -9.044 -9.066 -0.022 9.68 + CaHCO3+ 2.762e-10 2.627e-10 -9.559 -9.580 -0.022 122.65 CO2 9.937e-12 9.940e-12 -11.003 -11.003 0.000 34.43 - Pb(CO3)2-2 6.820e-12 5.557e-12 -11.166 -11.255 -0.089 (0) - PbHCO3+ 6.100e-13 5.796e-13 -12.215 -12.237 -0.022 (0) + Pb(CO3)2-2 6.922e-12 5.637e-12 -11.160 -11.249 -0.089 (0) + PbHCO3+ 6.057e-13 5.754e-13 -12.218 -12.240 -0.022 (0) (CO2)2 1.813e-24 1.814e-24 -23.742 -23.741 0.000 68.87 -Ca 7.147e-04 - Ca+2 7.119e-04 5.821e-04 -3.148 -3.235 -0.087 -18.09 - CaOH+ 2.662e-06 2.529e-06 -5.575 -5.597 -0.022 (0) - CaCO3 1.389e-07 1.390e-07 -6.857 -6.857 0.000 -14.60 - CaHCO3+ 9.035e-10 8.596e-10 -9.044 -9.066 -0.022 9.68 -Cl 1.139e-03 - Cl- 1.139e-03 1.082e-03 -2.943 -2.966 -0.022 18.09 - PbCl+ 2.858e-10 2.715e-10 -9.544 -9.566 -0.022 7.96 - PbCl2 4.654e-13 4.656e-13 -12.332 -12.332 0.000 34.97 - HCl 1.421e-14 1.424e-14 -13.848 -13.847 0.001 (0) - PbCl3- 4.211e-16 4.001e-16 -15.376 -15.398 -0.022 65.97 - PbCl4-2 2.543e-19 2.072e-19 -18.595 -18.684 -0.089 101.40 +Ca 7.177e-04 + Ca+2 7.149e-04 5.843e-04 -3.146 -3.233 -0.088 -18.09 + CaOH+ 2.692e-06 2.557e-06 -5.570 -5.592 -0.022 (0) + CaCO3 1.414e-07 1.415e-07 -6.849 -6.849 0.000 -14.60 + CaHCO3+ 2.762e-10 2.627e-10 -9.559 -9.580 -0.022 122.65 +Cl 1.143e-03 + Cl- 1.143e-03 1.085e-03 -2.942 -2.964 -0.022 18.09 + PbCl+ 2.826e-10 2.685e-10 -9.549 -9.571 -0.022 7.96 + PbCl2 4.616e-13 4.618e-13 -12.336 -12.336 0.000 34.97 + HCl 1.415e-14 1.418e-14 -13.849 -13.848 0.001 (0) + PbCl3- 4.191e-16 3.981e-16 -15.378 -15.400 -0.022 65.97 + PbCl4-2 2.539e-19 2.068e-19 -18.595 -18.684 -0.089 101.40 H(0) 4.451e-12 H2 2.225e-12 2.226e-12 -11.653 -11.652 0.000 28.61 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -69.075 -69.075 0.000 30.40 -Pb 4.783e-05 +Pb 4.789e-05 Pb(OH)2 3.276e-05 3.277e-05 -4.485 -4.484 0.000 (0) - Pb(OH)3- 1.037e-05 9.851e-06 -4.984 -5.007 -0.022 (0) - PbOH+ 3.387e-06 3.218e-06 -5.470 -5.492 -0.022 (0) - Pb(OH)4-2 7.251e-07 5.908e-07 -6.140 -6.229 -0.089 (0) - Pb3(OH)4+2 1.904e-07 1.551e-07 -6.720 -6.809 -0.089 (0) + Pb(OH)3- 1.044e-05 9.923e-06 -4.981 -5.003 -0.022 (0) + PbOH+ 3.363e-06 3.195e-06 -5.473 -5.496 -0.022 (0) + Pb(OH)4-2 7.359e-07 5.994e-07 -6.133 -6.222 -0.089 (0) + Pb3(OH)4+2 1.878e-07 1.529e-07 -6.726 -6.816 -0.089 (0) PbCO3 1.556e-08 1.557e-08 -7.808 -7.808 0.000 (0) - Pb+2 7.738e-09 6.304e-09 -8.111 -8.200 -0.089 -15.49 - PbCl+ 2.858e-10 2.715e-10 -9.544 -9.566 -0.022 7.96 - Pb(CO3)2-2 6.820e-12 5.557e-12 -11.166 -11.255 -0.089 (0) - Pb2OH+3 7.201e-13 4.542e-13 -12.143 -12.343 -0.200 (0) - PbHCO3+ 6.100e-13 5.796e-13 -12.215 -12.237 -0.022 (0) - PbCl2 4.654e-13 4.656e-13 -12.332 -12.332 0.000 34.97 - PbCl3- 4.211e-16 4.001e-16 -15.376 -15.398 -0.022 65.97 - PbCl4-2 2.543e-19 2.072e-19 -18.595 -18.684 -0.089 101.40 + Pb+2 7.630e-09 6.214e-09 -8.117 -8.207 -0.089 -15.49 + PbCl+ 2.826e-10 2.685e-10 -9.549 -9.571 -0.022 7.96 + Pb(CO3)2-2 6.922e-12 5.637e-12 -11.160 -11.249 -0.089 (0) + Pb2OH+3 7.053e-13 4.445e-13 -12.152 -12.352 -0.201 (0) + PbHCO3+ 6.057e-13 5.754e-13 -12.218 -12.240 -0.022 (0) + PbCl2 4.616e-13 4.618e-13 -12.336 -12.336 0.000 34.97 + PbCl3- 4.191e-16 3.981e-16 -15.378 -15.400 -0.022 65.97 + PbCl4-2 2.539e-19 2.068e-19 -18.595 -18.684 -0.089 101.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Aragonite -1.75 -10.08 -8.34 CaCO3 - Calcite -1.60 -10.08 -8.48 CaCO3 + Aragonite -1.74 -10.07 -8.34 CaCO3 + Calcite -1.59 -10.07 -8.48 CaCO3 Cerussite -1.92 -15.05 -13.13 PbCO3 CH4(g) -17.82 -20.62 -2.80 CH4 CO2(g) -9.53 -11.00 -1.47 CO2 @@ -9538,7 +9538,7 @@ Pb 4.783e-05 Hydrocerussite 0.00 -5.82 -5.82 Pb(OH)0.6666666667(CO3)0.6666666667 Litharge -0.00 12.64 12.64 PbO O2(g) -66.18 -69.08 -2.89 O2 - Pb 0.00 47.17 47.17 Pb + Pb -0.00 47.17 47.17 Pb Pb(OH)2 4.49 12.64 8.15 Pb(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. diff --git a/mytest/TonyLitharge2a_101.sel b/mytest/TonyLitharge2a_101.sel index 2c93be199..b1e39c958 100644 --- a/mytest/TonyLitharge2a_101.sel +++ b/mytest/TonyLitharge2a_101.sel @@ -1,69 +1,69 @@ Mu SC - 0.002957353834 222.3056216305 - 0.002957353834 222.3056216305 - 0.002957353834 222.3056216303 - 0.002957730206 222.3231291735 - 0.002957730206 222.3231291735 - 0.002957730206 222.3231291735 - 0.002957730206 222.3231291735 - 0.002957730206 222.3231291735 - 0.002957730206 222.3231291735 - 0.002957730206 222.3231291735 - 0.002632450839 307.1495691999 - 0.001747525890 147.2905775868 - 0.001747525890 147.2905775868 - 0.002957353834 222.3056216303 - 0.002957670552 222.3181906523 - 0.002957687609 222.3195441068 - 0.002957475435 222.3027488263 - 0.002955527829 222.1569272614 - 0.002940146927 221.0889957817 - 0.002834328225 214.2718125693 - 0.002208516633 176.8318529518 - 0.002421998663 273.6265186746 - 0.002164076888 221.8873940377 - 0.001569259768 138.7065763331 - 0.002957353834 222.3056216303 - 0.002958204894 222.3348989234 - 0.002957033853 222.2665576539 - 0.002954153067 222.0455565364 - 0.002940440611 221.0611594150 - 0.002880351081 217.0445579741 - 0.002647995101 202.5456570664 - 0.001862319181 158.5515264220 - 0.002254120880 244.5822117684 - 0.002254845577 238.8460741756 - 0.001822564467 187.3674389909 - 0.002957353834 222.3056216303 - 0.002958217400 222.3354807787 - 0.002957033914 222.2665604986 - 0.002954153078 222.0455570614 - 0.002940440629 221.0611602746 - 0.002880351604 217.0445822628 - 0.002647995097 202.5456568925 - 0.001862319176 158.5515261923 - 0.002254122047 244.5822433230 - 0.002254845577 238.8460741792 - 0.001822564467 187.3674389911 - 0.002957353834 222.3056216303 - 0.002820558677 214.2421127313 - 0.002537181075 197.7583843988 - 0.002240571889 180.9382888021 - 0.001937727889 166.4937621143 - 0.001985242475 184.3505953470 - 0.002035062980 198.5236049376 - 0.002102640703 210.9912932792 - 0.002172316292 222.9139389751 - 0.002167960822 222.7985782315 - 0.002167373081 222.7804349724 - 0.002957353834 222.3056216303 - 0.002822538661 214.4017742702 - 0.002543135938 198.2370626179 - 0.002250183150 181.7118613588 - 0.001949968170 167.4213317533 - 0.001942672656 179.5142498015 - 0.002012735137 192.5610388632 - 0.002077940456 204.5574703642 - 0.002147199626 216.3286705614 - 0.002143269516 216.2678665763 - 0.002143309884 216.2845535573 + 0.002969867599 222.9871633738 + 0.002969867599 222.9871633738 + 0.002969867599 222.9871633737 + 0.002969871775 222.9873595029 + 0.002969871775 222.9873595029 + 0.002969871775 222.9873595029 + 0.002969871775 222.9873595029 + 0.002969871775 222.9873595029 + 0.002969871775 222.9873595029 + 0.002969871775 222.9873595029 + 0.002613007785 301.8306635507 + 0.001747847528 147.3010464242 + 0.001747847528 147.3010464242 + 0.002969867599 222.9871633737 + 0.002969868294 222.9870014324 + 0.002969817439 222.9830820698 + 0.002969350576 222.9479576173 + 0.002965492816 222.6719001603 + 0.002938281919 220.8313339864 + 0.002780346958 210.7451882660 + 0.002002183586 164.7353972723 + 0.002258713968 247.2236363855 + 0.002059420733 206.0765390057 + 0.001598379693 138.5153640328 + 0.002969867599 222.9871633737 + 0.002969663205 222.9708266451 + 0.002968492707 222.8815578438 + 0.002962923240 222.4757420436 + 0.002938536094 220.7884712918 + 0.002844981574 214.6657768490 + 0.002528770287 195.1983188241 + 0.001861130172 169.1293901939 + 0.002175837461 231.9186739175 + 0.002173992111 225.7614787190 + 0.001763808894 176.6084840497 + 0.002969867599 222.9871633737 + 0.002969663208 222.9708267998 + 0.002968492716 222.8815583030 + 0.002962923257 222.4757429458 + 0.002938536109 220.7884720205 + 0.002844981581 214.6657772328 + 0.002528770346 195.1983217153 + 0.001861130161 169.1293896262 + 0.002175837461 231.9186739199 + 0.002173992111 225.7614787175 + 0.001763808894 176.6084840522 + 0.002969867599 222.9871633737 + 0.002815712173 213.9585208096 + 0.002500464608 195.6767979158 + 0.002162995626 176.7511951803 + 0.001929268511 169.9377906560 + 0.001958900810 183.7392536608 + 0.002024173468 196.4306176262 + 0.002088587152 208.3069247364 + 0.002154784450 219.7830174487 + 0.002151731193 219.7096035232 + 0.002152040726 219.8018714065 + 0.002969867599 222.9871633737 + 0.002814672566 213.9507841165 + 0.002497076384 195.6492283657 + 0.002156210264 176.6927759712 + 0.001945038066 172.0240200220 + 0.001975198614 185.0500186973 + 0.002034579742 196.2928948626 + 0.002093209410 206.8927846641 + 0.002155078786 217.3186134621 + 0.002152267348 217.2706802883 + 0.002152112627 217.2588408540 diff --git a/mytest/Vm_BaCl2_sol_101.sel b/mytest/Vm_BaCl2_sol_101.sel index a3547b60d..b370edd13 100644 --- a/mytest/Vm_BaCl2_sol_101.sel +++ b/mytest/Vm_BaCl2_sol_101.sel @@ -19,7 +19,7 @@ 2.999999960901 111289.7648163783 3.599999930876 122917.4770601070 3.672899927078 124164.8472859550 - 4.499999881750 136157.1167595401 + 4.499999881750 136157.1167595402 4.757399866797 139169.5883310593 0.000000100644 0.0547821292 0.011640110158 986.6344431261 @@ -38,11 +38,11 @@ 0.470700119328 31653.2035168957 0.500001118991 33401.4744360793 0.600000117657 39232.7118261426 - 0.709410115930 45384.8275115664 + 0.709410115930 45384.8275115665 0.901200112367 55631.9009743076 0.948420111399 58054.7942976064 0.999999110304 60657.7801997696 - 1.160640106653 68481.4862340019 + 1.160640106653 68481.4862340020 1.219200105236 71229.9362489475 1.500000097823 83677.9004293133 1.512000097484 84183.8313093536 @@ -83,8 +83,8 @@ 3.000000145327 154862.0253628071 3.600000120106 169912.4658620254 3.672900116668 171515.6381544530 - 4.500000072043 186825.7462671201 - 4.500000072043 186825.7462671201 + 4.500000072043 186825.7462671202 + 4.500000072043 186825.7462671202 4.757400056091 190645.3087607315 0.000000200960 0.1389183081 0.088500248368 9511.4321783348 @@ -102,9 +102,9 @@ 1.763400287088 127290.1870110393 2.100000284287 143155.5001191456 2.363100280850 154224.0914648093 - 2.499999278632 159560.2921724377 - 2.976300268616 176093.9361088578 - 3.000000268023 176840.3010122838 + 2.499999278632 159560.2921724378 + 2.976300268616 176093.9361088579 + 3.000000268023 176840.3010122839 3.600000249954 193625.0636286471 3.672900247349 195410.1163999496 4.500000211333 212439.7243707580 @@ -115,7 +115,7 @@ 0.150000351145 17759.4587618949 0.150900351298 17857.6579356627 0.218100360898 25033.4107703264 - 0.300000369492 33421.6742337240 + 0.300000369492 33421.6742337241 0.451800380748 48124.8903589719 0.500001383549 52591.6302675071 0.600000388572 61576.0957259027 @@ -125,11 +125,11 @@ 1.500000411386 128277.9887040265 2.100000415510 161456.4644873279 2.363100415391 173750.2156623678 - 2.499999414894 179668.8871084782 + 2.499999414894 179668.8871084783 2.976300410884 197977.1921410782 - 3.000000410592 198802.7175033684 + 3.000000410592 198802.7175033683 3.600000400232 217351.9413028050 - 3.672900398576 219323.4046052671 + 3.672900398576 219323.4046052672 4.500000373412 238134.0508461760 4.500000373412 238134.0508461760 4.757400363064 242830.1936088220 @@ -141,21 +141,21 @@ 0.300000715194 43547.3789782249 0.448200740749 62109.6873350301 0.500001747947 68299.2579504812 - 0.600000760170 79851.1237944146 + 0.600000760170 79851.1237944145 0.901200788469 111800.6681825113 - 0.999999795929 121436.3875869458 + 0.999999795929 121436.3875869459 1.219200810354 141472.9189160282 1.763400837503 184178.7662750357 2.363100858036 221656.8429114042 - 2.499999861681 229037.7751482716 + 2.499999861681 229037.7751482717 2.976300871810 251841.3585461305 - 4.500000880909 301985.6598679030 - 4.757400879061 307908.0009300719 + 4.500000880909 301985.6598679031 + 4.757400879061 307908.0009300718 0.000000760967 0.7555719835 0.091200983379 17255.1698641434 0.150901026258 27436.8217477202 0.218101060480 38368.5447854527 - 0.300001091916 51104.1669921503 + 0.300001091916 51104.1669921504 0.451801134632 73320.5703863517 0.500002145611 80043.1260198059 0.598201165433 93290.1265892152 @@ -164,10 +164,10 @@ 1.204501248078 163735.2914309065 1.787101298274 216651.3895724992 2.388601335852 259739.5898402218 - 2.500000341692 266657.7385719231 - 2.964301363035 292473.7042571877 + 2.500000341692 266657.7385719232 + 2.964301363035 292473.7042571878 3.740101389730 326574.0640551291 - 4.500001406907 351594.8297756586 + 4.500001406907 351594.8297756584 0.000001058119 1.1245308511 0.061201340815 13522.9917770314 0.091201386250 19580.9067010403 @@ -179,10 +179,10 @@ 0.598201658813 105672.6912550608 0.875101724737 144606.4822709597 1.000000748779 160710.9926393382 - 1.761901856293 242817.2124602143 + 1.761901856293 242817.2124602144 2.373601915700 292789.8173611297 - 2.500000926127 301710.3345579960 - 2.964301960275 331013.3168799744 + 2.500000926127 301710.3345579961 + 2.964301960275 331013.3168799746 3.740102005814 369914.3670883944 0.000001379394 1.5337896738 0.091201834427 21580.9495772161 @@ -198,7 +198,7 @@ 1.763402493386 268326.2520970381 2.363102575262 322783.7237457417 2.500001591237 333552.0496378431 - 2.976302640945 366988.2925100440 + 2.976302640945 366988.2925100441 3.672902700845 406496.1087931215 - 4.500002757629 442340.5932108712 + 4.500002757629 442340.5932108713 4.757402772782 451557.7951308818 diff --git a/mytest/Vm_CaCl2_sol_101.sel b/mytest/Vm_CaCl2_sol_101.sel index 391d36326..7dae5b9ad 100644 --- a/mytest/Vm_CaCl2_sol_101.sel +++ b/mytest/Vm_CaCl2_sol_101.sel @@ -3,9 +3,9 @@ 0.000000067373 0.0312876270 0.150000024056 8299.9673076974 0.299999996946 15570.1972455831 - 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5.237400145175 217979.3961042920 1.4872615641 - 5.899600137277 226819.5330068513 1.5960183161 + 5.237400145175 217979.3961042922 1.4872615641 + 5.899600137277 226819.5330068514 1.5960183161 6.561800129381 232913.5273059115 1.7150124437 7.224000121606 236600.0909319996 1.8451059615 0.000500103197 61.8694160475 0.8901788830 @@ -335,14 +335,14 @@ 0.350000138575 33622.9781295485 0.9179343300 0.400000139298 37919.6827664750 0.9218982226 0.450000139801 42137.9565691354 0.9259039666 - 0.500000140126 46282.9118135678 0.9299541633 + 0.500000140126 46282.9118135679 0.9299541633 1.050000137267 87817.7803283433 0.9778288037 1.600000129192 123077.4533103669 1.0323820045 2.150000119262 152882.0782334350 1.0940168304 2.700000108703 177765.6820425495 1.1629479561 - 3.250000098132 198212.4003790443 1.2393211751 - 3.800000087901 214695.9313074196 1.3232471574 + 3.250000098132 198212.4003790444 1.2393211751 + 3.800000087901 214695.9313074197 1.3232471574 4.350000078231 227678.9256921491 1.4148153723 - 4.900000068883 237603.9866092603 1.5141011083 + 4.900000068883 237603.9866092606 1.5141011083 5.450000060137 244885.0039209391 1.6211694916 6.000000052006 249901.1881294860 1.7360779977 diff --git a/mytest/andra_kin_ss.out b/mytest/andra_kin_ss.out index b84fc6ae0..42f5a2fd4 100644 --- a/mytest/andra_kin_ss.out +++ b/mytest/andra_kin_ss.out @@ -14,7 +14,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES - CALCULATE_VALUES + MEAN_GAMMAS RATES END ------------------------------------ diff --git a/mytest/andsurfcomplex4_101.sel b/mytest/andsurfcomplex4_101.sel index edbd9d40d..f82e9fcec 100644 --- a/mytest/andsurfcomplex4_101.sel +++ b/mytest/andsurfcomplex4_101.sel @@ -50,7 +50,7 @@ 0.087695590725 6105.8230064354 0.093085506047 6354.3694984106 0.098323674828 6575.5627346449 - 0.103407461823 6769.5641628704 + 0.103407461823 6769.5641628705 0.108669661552 6947.3518388863 0.114895925079 7125.2115778262 0.121698782466 7276.1369410754 @@ -116,7 +116,7 @@ 0.112187416077 7293.3793235621 0.118417325219 7459.8426065565 0.125223464568 7597.6313361665 - 0.134444642798 7704.4356967193 + 0.134444642798 7704.4356967194 0.145606023302 7698.6278948644 0.157851006252 7503.9396608955 0.170250303121 7084.2859048496 @@ -291,9 +291,9 @@ 0.085509451142 7967.8557390664 0.089701406850 8195.9964219093 0.094428821026 8443.2095491217 - 0.099475803664 8694.3206866642 + 0.099475803664 8694.3206866641 0.104691312496 8938.6509325121 - 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2.573171709643 721616.7011879423 - 3.076641826781 842176.5584838110 + 2.573171709643 721616.7011879430 + 3.076641826781 842176.5584838114 3.578863812831 957128.0627993166 4.080179479481 1066747.1412113348 - 4.580869731585 1171268.8766346569 - 5.081163513300 1270902.5736759382 + 4.580869731585 1171268.8766346574 + 5.081163513300 1270902.5736759386 5.581246404092 1365840.1426941177 6.081268834113 1456261.0396972420 6.581353802843 1542335.2527176151 7.081603922784 1624225.0910442728 - 7.319961630355 1661804.1698077726 + 7.319961630355 1661804.1698077719 7.319961630377 1661804.1698074322 7.319961630377 1661804.1698074318 7.319961630377 1661804.1698074322 @@ -60,55 +60,55 @@ 0.001607470236 503.4246100967 0.023376518161 10563.5945937990 0.044579454996 19708.1828092539 - 0.065621035664 28490.5076920053 + 0.065621035664 28490.5076920054 0.086568307369 37039.2455285058 - 0.107450033937 45417.7287659682 + 0.107450033937 45417.7287659683 0.211275413023 85730.0069870229 0.417490819223 162289.2533452944 - 0.622761761355 236009.7459743077 - 0.827463134583 307877.2313983002 - 1.031741480267 378265.7796482975 - 1.540987677480 548731.2052774483 - 2.048522023161 712029.2137076411 - 2.554626269146 868466.2422904932 + 0.622761761355 236009.7459743079 + 0.827463134583 307877.2313983003 + 1.031741480267 378265.7796482978 + 1.540987677480 548731.2052774488 + 2.048522023161 712029.2137076413 + 2.554626269146 868466.2422904937 3.059541681636 1018141.8926652762 3.563502140549 1161106.4904716916 4.066731385181 1297407.4641310202 - 4.569436932978 1427104.3484228300 - 5.071806960025 1550273.2978264238 + 4.569436932978 1427104.3484228305 + 5.071806960025 1550273.2978264245 5.574010491839 1667007.6599044469 6.076200049082 1777416.9057945989 6.578515912257 1881624.7921782273 7.081091469458 1979767.1100464663 7.584059436301 2071989.1663625222 - 7.975339961520 2139674.9674071376 - 7.975339961524 2139674.9674070068 - 7.975339961524 2139674.9674070086 + 7.975339961520 2139674.9674071381 + 7.975339961524 2139674.9674070077 + 7.975339961524 2139674.9674070096 0.070728066170 9927.8415355548 0.070742318517 9931.8469668790 0.098057873058 16929.9932838722 0.123877635924 23133.7692377033 0.148838027376 28997.0763285683 0.173220452316 34641.7755657290 - 0.197177793460 40125.4863964519 + 0.197177793460 40125.4863964520 0.313016359384 65989.5423662157 0.534719635302 113374.5813918408 - 0.749858347777 157419.3162422614 + 0.749858347777 157419.3162422615 0.961169179735 199196.2610206106 - 1.169807554634 239674.2909507621 + 1.169807554634 239674.2909507622 1.683320854052 335689.7138283915 2.188945940075 425329.2833594754 2.689396013503 509621.7751658066 3.186409959412 589202.4517128761 3.681207813046 664518.5750741920 - 4.174669096515 735910.7856857352 + 4.174669096515 735910.7856857356 4.667429217913 803652.9596837623 5.159942867829 867979.5505117013 - 5.652529979897 929081.9841863203 + 5.652529979897 929081.9841863199 6.145410448884 987135.8417497516 6.638730721710 1042300.9447987308 - 6.994228791971 1080311.6132223727 + 6.994228791971 1080311.6132223734 6.994228791972 1080311.6132223725 - 6.994228791972 1080311.6132223720 - 6.994228791972 1080311.6132223720 - 6.994228791972 1080311.6132223720 + 6.994228791972 1080311.6132223723 + 6.994228791972 1080311.6132223723 + 6.994228791972 1080311.6132223723 diff --git a/mytest/aquia2_101.sel b/mytest/aquia2_101.sel index 6b369c67e..17a008f21 100644 --- a/mytest/aquia2_101.sel +++ b/mytest/aquia2_101.sel @@ -15,7 +15,7 @@ 0.129948893346 9295.1361530543 0.129948893345 9295.1361530443 0.129948893345 9295.1361530416 - 0.129948893345 9295.1361530409 + 0.129948893345 9295.1361530410 0.129948893345 9295.1361530408 0.129948893345 9295.1361530407 0.129948893345 9295.1361530407 diff --git a/mytest/aquia_101.sel b/mytest/aquia_101.sel index 1a024a55c..feee9d97f 100644 --- a/mytest/aquia_101.sel +++ b/mytest/aquia_101.sel @@ -15,7 +15,7 @@ 0.129948893346 9295.1361530543 0.129948893345 9295.1361530443 0.129948893345 9295.1361530416 - 0.129948893345 9295.1361530409 + 0.129948893345 9295.1361530410 0.129948893345 9295.1361530408 0.129948893345 9295.1361530407 0.129948893345 9295.1361530407 diff --git a/mytest/balonis.out b/mytest/balonis.out index 65d2c656c..c9dc22fb7 100644 --- a/mytest/balonis.out +++ b/mytest/balonis.out @@ -14,7 +14,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES - CALCULATE_VALUES + MEAN_GAMMAS RATES END ------------------------------------ @@ -351,9 +351,9 @@ Su_plus pH = 12.078 Charge balance pe = 6.228 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 3554 + Specific Conductance (µS/cm, 25°C) = 3551 Density (g/cm³) = 0.99827 - Volume (L) = 1.27202 + Volume (L) = 1.27254 Viscosity (mPa s) = 0.89647 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.672e-02 @@ -582,9 +582,9 @@ Su_plus pH = 12.405 Charge balance pe = -9.501 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 6913 + Specific Conductance (µS/cm, 25°C) = 6909 Density (g/cm³) = 0.99873 - Volume (L) = 1.00396 + Volume (L) = 1.00424 Viscosity (mPa s) = 0.89979 Activity of water = 0.999 Ionic strength (mol/kgw) = 4.573e-02 @@ -794,9 +794,9 @@ Su_plus pH = 12.362 Charge balance pe = -9.458 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 6326 + Specific Conductance (µS/cm, 25°C) = 6322 Density (g/cm³) = 0.99859 - Volume (L) = 1.00368 + Volume (L) = 1.00399 Viscosity (mPa s) = 0.89906 Activity of water = 0.999 Ionic strength (mol/kgw) = 4.223e-02 @@ -1012,9 +1012,9 @@ Su_plus pH = 12.314 Charge balance pe = -9.410 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 5741 + Specific Conductance (µS/cm, 25°C) = 5737 Density (g/cm³) = 0.99846 - Volume (L) = 1.00351 + Volume (L) = 1.00385 Viscosity (mPa s) = 0.89834 Activity of water = 0.999 Ionic strength (mol/kgw) = 3.870e-02 @@ -1230,9 +1230,9 @@ Su_plus pH = 12.264 Charge balance pe = -9.360 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 5192 + Specific Conductance (µS/cm, 25°C) = 5188 Density (g/cm³) = 0.99834 - Volume (L) = 1.00334 + Volume (L) = 1.00371 Viscosity (mPa s) = 0.89767 Activity of water = 0.999 Ionic strength (mol/kgw) = 3.549e-02 @@ -1446,9 +1446,9 @@ Su_plus pH = 12.072 Charge balance pe = -9.167 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 3541 + Specific Conductance (µS/cm, 25°C) = 3538 Density (g/cm³) = 0.99816 - Volume (L) = 1.00222 + Volume (L) = 1.00275 Viscosity (mPa s) = 0.89613 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.627e-02 @@ -1662,9 +1662,9 @@ Su_plus pH = 12.057 Charge balance pe = -9.152 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 3475 + Specific Conductance (µS/cm, 25°C) = 3471 Density (g/cm³) = 0.99814 - Volume (L) = 1.00223 + Volume (L) = 1.00276 Viscosity (mPa s) = 0.89604 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.607e-02 @@ -1890,9 +1890,9 @@ Su_plus pH = 12.038 Charge balance pe = -9.134 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 3403 + Specific Conductance (µS/cm, 25°C) = 3399 Density (g/cm³) = 0.99812 - Volume (L) = 1.00223 + Volume (L) = 1.00277 Viscosity (mPa s) = 0.89593 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.590e-02 @@ -2106,9 +2106,9 @@ Su_plus pH = 12.016 Charge balance pe = -9.111 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 3324 + Specific Conductance (µS/cm, 25°C) = 3321 Density (g/cm³) = 0.99810 - Volume (L) = 1.00225 + Volume (L) = 1.00278 Viscosity (mPa s) = 0.89582 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.579e-02 @@ -2334,9 +2334,9 @@ Su_plus pH = 11.985 Charge balance pe = -9.081 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 3237 + Specific Conductance (µS/cm, 25°C) = 3234 Density (g/cm³) = 0.99809 - Volume (L) = 1.00227 + Volume (L) = 1.00280 Viscosity (mPa s) = 0.89570 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.581e-02 @@ -2556,9 +2556,9 @@ Su_plus pH = 11.937 Charge balance pe = -9.033 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 3147 + Specific Conductance (µS/cm, 25°C) = 3144 Density (g/cm³) = 0.99808 - Volume (L) = 1.00231 + Volume (L) = 1.00284 Viscosity (mPa s) = 0.89559 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.631e-02 @@ -2778,9 +2778,9 @@ Su_plus pH = 11.899 Charge balance pe = -8.994 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 3116 + Specific Conductance (µS/cm, 25°C) = 3113 Density (g/cm³) = 0.99808 - Volume (L) = 1.00235 + Volume (L) = 1.00287 Viscosity (mPa s) = 0.89557 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.714e-02 @@ -3000,9 +3000,9 @@ Su_plus pH = 11.776 Charge balance pe = -8.871 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 3261 + Specific Conductance (µS/cm, 25°C) = 3258 Density (g/cm³) = 0.99820 - Volume (L) = 1.00249 + Volume (L) = 1.00296 Viscosity (mPa s) = 0.89591 Activity of water = 0.999 Ionic strength (mol/kgw) = 3.245e-02 @@ -3228,9 +3228,9 @@ Su_plus pH = 11.714 Charge balance pe = -8.810 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 3471 + Specific Conductance (µS/cm, 25°C) = 3467 Density (g/cm³) = 0.99831 - Volume (L) = 1.00253 + Volume (L) = 1.00298 Viscosity (mPa s) = 0.89630 Activity of water = 0.999 Ionic strength (mol/kgw) = 3.672e-02 @@ -3450,9 +3450,9 @@ Su_plus pH = 11.601 Charge balance pe = -8.697 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 4114 + Specific Conductance (µS/cm, 25°C) = 4110 Density (g/cm³) = 0.99863 - Volume (L) = 1.00264 + Volume (L) = 1.00304 Viscosity (mPa s) = 0.89744 Activity of water = 0.999 Ionic strength (mol/kgw) = 4.786e-02 diff --git a/mytest/balonis_101.sel b/mytest/balonis_101.sel index 37a3b33e9..a0112710d 100644 --- a/mytest/balonis_101.sel +++ b/mytest/balonis_101.sel @@ -1,18 +1,18 @@ Mu SC 0.000000100661 0.0546997340 0.000000100645 0.0546914008 - 0.026724592344 3554.5881265052 - 0.045732667703 6913.3538864636 - 0.042227088916 6326.8844508592 - 0.038698140810 5741.1963869404 - 0.035489187615 5192.4715337604 - 0.026265696325 3541.8410982599 - 0.026068540593 3475.0964432447 - 0.025902697240 3403.4668133755 - 0.025789573155 3324.9665545481 - 0.025811825477 3237.8506031580 - 0.026306938379 3147.4258706249 - 0.027138152061 3116.7354066559 - 0.032453868190 3261.3946930797 - 0.036718914953 3471.0887011015 - 0.047862364383 4114.1996750481 + 0.026724592344 3551.6719129747 + 0.045732667703 6909.4936829813 + 0.042227088916 6322.9367827718 + 0.038698140810 5737.2908148348 + 0.035489187615 5188.6347785208 + 0.026265696325 3538.1000136090 + 0.026068540593 3471.4102970154 + 0.025902697240 3399.8435774997 + 0.025789573155 3321.4178824579 + 0.025811825477 3234.3958603357 + 0.026306938379 3144.1012930017 + 0.027138152061 3113.4980515743 + 0.032453868190 3258.2979419927 + 0.036718914953 3467.9712644764 + 0.047862364383 4110.9382923875 diff --git a/mytest/basic_test_101.sel b/mytest/basic_test_101.sel index f38954b5f..61291acfb 100644 --- a/mytest/basic_test_101.sel +++ b/mytest/basic_test_101.sel @@ -1,4 +1,4 @@ Mu SC 1.006616820822 84398.4790775142 1.006616820822 84398.4790775142 - 1.020100607723 83909.0765387747 + 1.020100607723 83909.0765387748 diff --git a/mytest/calc_density.out b/mytest/calc_density.out index bcec81fe4..154bdefc0 100644 --- a/mytest/calc_density.out +++ b/mytest/calc_density.out @@ -1,3 +1,4 @@ +WARNING: Database file from DATABASE keyword is used; command line argument ignored. Input file: calc_density Output file: calc_density.out Database file: ../database/phreeqc.dat diff --git a/mytest/cc_Ellis_101.sel b/mytest/cc_Ellis_101.sel index 84365d70b..80e3f9b0d 100644 --- a/mytest/cc_Ellis_101.sel +++ b/mytest/cc_Ellis_101.sel @@ -1,10 +1,10 @@ Mu SC 0.200000134780 20205.1527952289 0.218745524077 60864.0960464550 - 0.214840350869 65940.7404881191 + 0.214840350869 65940.7404881192 0.211827313822 70300.7526558568 0.209493739270 73915.6941785389 - 0.207681272553 76792.7628066863 + 0.207681272553 76792.7628066864 0.206284919235 77994.7696811390 0.205208336861 80096.7302052812 0.204387654599 80749.5923076175 @@ -13,22 +13,22 @@ 0.500000140312 46331.6269339699 0.523262399073 134232.9919507382 0.518731536602 146221.5697892348 - 0.515205087497 156678.1312340036 + 0.515205087497 156678.1312340037 0.512453965104 165538.3607246513 0.510305833341 172812.4908702945 0.508647639873 178959.1557990545 - 0.507375398820 182134.8086409678 + 0.507375398820 182134.8086409679 0.506422621743 184921.3457669058 - 0.505752508525 186249.5865405043 + 0.505752508525 186249.5865405044 0.505363392791 186350.8336552046 1.000000137672 84401.6600538962 - 1.027170603356 239136.4944649134 - 1.022179793363 261285.6007674225 - 1.018280630566 280908.2616559950 + 1.027170603356 239136.4944649135 + 1.022179793363 261285.6007674226 + 1.018280630566 280908.2616559952 1.015231566799 297901.4138708165 1.012851077084 312291.2773423138 - 1.011022689687 324358.2921336864 - 1.009642114590 331988.5582020867 + 1.011022689687 324358.2921336865 + 1.009642114590 331988.5582020868 1.008647378777 340217.5462002860 1.008018119813 345865.0185158530 1.007791148164 350260.0597000282 diff --git a/mytest/cc_Malin_101.sel b/mytest/cc_Malin_101.sel index 8efbf57ce..d4876add7 100644 --- a/mytest/cc_Malin_101.sel +++ b/mytest/cc_Malin_101.sel @@ -1,13 +1,13 @@ Mu SC 3.000004443553 705638.4075932009 3.002049280943 705930.4705094387 - 3.019050845544 703057.6423214027 - 3.023955109536 699350.4703312983 - 3.027186740825 695539.9294646078 + 3.019050845544 703057.6423214029 + 3.023955109536 699350.4703312985 + 3.027186740825 695539.9294646082 3.029610712879 691697.1506471293 3.031539075525 687847.7063787133 - 3.033125209472 684004.0402820708 - 3.034457598636 680173.2077131326 - 3.035592667689 676359.5944900576 + 3.033125209472 684004.0402820712 + 3.034457598636 680173.2077131330 + 3.035592667689 676359.5944900577 3.036568973340 672566.0951281229 - 3.037414234286 668794.6980880739 + 3.037414234286 668794.6980880740 diff --git a/mytest/cc_P3_101.sel b/mytest/cc_P3_101.sel index be349b5d0..f3cace41a 100644 --- a/mytest/cc_P3_101.sel +++ b/mytest/cc_P3_101.sel @@ -62,7 +62,7 @@ 0.016203092515 3182.0670784368 0.009390603243 2008.9974990269 0.008208854484 1847.9215444881 - 0.007170504367 1693.5466368965 + 0.007170504367 1693.5466368966 0.006259193984 1546.7182483637 0.005460220977 1408.0258523948 0.004760416318 1277.8376380589 diff --git a/mytest/count_database_species.out b/mytest/count_database_species.out index 960a13e59..2c2011ec0 100644 --- a/mytest/count_database_species.out +++ b/mytest/count_database_species.out @@ -1,3 +1,4 @@ +WARNING: Database file from DATABASE keyword is used; command line argument ignored. Input file: count_database_species Output file: count_database_species.out Database file: ../database/sit.dat diff --git a/mytest/current2.out b/mytest/current2.out index 931fd1cd3..426d228f2 100644 --- a/mytest/current2.out +++ b/mytest/current2.out @@ -14,7 +14,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES - CALCULATE_VALUES + MEAN_GAMMAS RATES END ------------------------------------ diff --git a/mytest/current2_101.sel b/mytest/current2_101.sel index 7ed93c1ec..04260cc84 100644 --- a/mytest/current2_101.sel +++ b/mytest/current2_101.sel @@ -33,19 +33,19 @@ 0.300000000000 44183.9989348681 0.108000000000 25244.4337177018 0.608000219586 67350.4395955650 - 0.605596901657 69383.2785373493 - 0.600736391111 71887.8244870319 + 0.605596901657 69383.2785373492 + 0.600736391111 71887.8244870320 0.595824047883 73024.6034913695 0.590882107763 73404.0054537210 0.585922906846 73361.2544727316 - 0.580953474896 73082.7265839292 + 0.580953474896 73082.7265839293 0.575978037347 72672.5976847449 - 0.571212363866 72215.3809781009 + 0.571212363866 72215.3809781010 0.566230666266 71690.2082147969 0.561247029832 71142.5399387340 0.518834536895 66278.8067255944 0.438806823137 56856.5982130014 - 0.358570259351 47247.6190034553 + 0.358570259351 47247.6190034554 0.278219523216 37363.0601193938 0.197906358847 27224.2800490096 0.155339856682 21695.5863841394 diff --git a/mytest/current_analytical.out b/mytest/current_analytical.out index 8d2f2ee74..cc2344465 100644 --- a/mytest/current_analytical.out +++ b/mytest/current_analytical.out @@ -14,7 +14,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES - CALCULATE_VALUES + MEAN_GAMMAS RATES END ------------------------------------ diff --git a/mytest/current_analytical_101.sel b/mytest/current_analytical_101.sel index 6593e7038..516a3f220 100644 --- a/mytest/current_analytical_101.sel +++ b/mytest/current_analytical_101.sel @@ -107,18 +107,18 @@ 0.108000000000 25244.4337177018 0.608000218738 67350.4393642914 0.605597127897 69375.5311893526 - 0.600737140049 71874.4768949465 + 0.600737140049 71874.4768949466 0.595825266697 73012.2169369523 0.590884079656 73394.4939765482 0.585926117143 73354.6921967533 - 0.580958164534 73078.6008935110 + 0.580958164534 73078.6008935111 0.575984163292 72670.2705794292 - 0.571219638968 72214.3116170214 + 0.571219638968 72214.3116170215 0.566239186953 71690.0239050779 0.561256797975 71142.9726526458 0.556272862406 70583.0736027500 0.551287579384 70015.7999046946 - 0.546301095308 69444.1617959787 + 0.546301095308 69444.1617959788 0.541313499551 68869.8025048391 0.536324844949 68293.6109360519 0.531335125842 67716.0629230194 @@ -130,7 +130,7 @@ 0.501374924060 64230.5997864723 0.496377951340 63646.6871733489 0.491379962264 63061.9317939187 - 0.486380963803 62476.3309546051 + 0.486380963803 62476.3309546052 0.481380963239 61889.8809694184 0.476379975052 61302.5791703324 0.471378022281 60714.4230607003 @@ -150,7 +150,7 @@ 0.401258802880 52388.3616882750 0.396244386980 51786.9032166613 0.391229287771 51184.5209949444 - 0.386213527470 50581.2100146188 + 0.386213527470 50581.2100146189 0.381197128938 49976.9650547371 0.376180113475 49371.7805097249 0.371162503970 48765.6509256189 @@ -179,14 +179,14 @@ 0.255659736932 34548.9574792440 0.250637171649 33918.0819739312 0.245614906202 33286.0655500698 - 0.240593016926 32652.8993319853 + 0.240593016926 32652.8993319854 0.235571570452 32018.5727175733 0.230550630839 31383.0741584687 0.225530265888 30746.3919429719 0.220510546674 30108.5138409964 0.215491546876 29469.4272170728 0.210473345293 28829.1191466384 - 0.205456024510 28187.5762271001 + 0.205456024510 28187.5762271002 0.200439669027 27544.7842283194 0.195424366294 26900.7282885305 0.190410202897 26255.3920825147 @@ -200,7 +200,7 @@ 0.150350818857 21044.5478133592 0.145352045132 20386.8829413153 0.140355697817 19727.7574576467 - 0.135361961305 19066.9982613081 + 0.135361961305 19066.9982613082 0.130371039885 18405.8998510399 0.125383156596 17734.3630794081 0.120398500147 17119.8467865960 diff --git a/mytest/ddlsurf.out b/mytest/ddlsurf.out index d069f288e..a4824ee5a 100644 --- a/mytest/ddlsurf.out +++ b/mytest/ddlsurf.out @@ -441,9 +441,9 @@ X 6.000e+01 mol pH = 7.500 Charge balance pe = 10.799 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 4039 + Specific Conductance (µS/cm, 25°C) = 0 Density (g/cm³) = 0.99856 - Volume (L) = 1.00350 + Volume (L) = 77.16913 Viscosity (mPa s) = 0.89433 Activity of water = 0.999 Ionic strength (mol/kgw) = 4.040e-02 @@ -624,9 +624,9 @@ Hfw pH = 7.500 Charge balance pe = 10.799 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 4039 + Specific Conductance (µS/cm, 25°C) = 0 Density (g/cm³) = 0.99856 - Volume (L) = 1.00350 + Volume (L) = 77.16913 Viscosity (mPa s) = 0.89433 Activity of water = 0.999 Ionic strength (mol/kgw) = 4.040e-02 diff --git a/mytest/ddlsurf_101.sel b/mytest/ddlsurf_101.sel index 3f195b11c..5cafb94b0 100644 --- a/mytest/ddlsurf_101.sel +++ b/mytest/ddlsurf_101.sel @@ -2,5 +2,5 @@ 0.040400006516 4039.4018879002 0.040400006516 4039.4018879002 0.040400006516 4039.4018879002 - 0.040400006512 4039.4018875448 - 0.040400006512 4039.4018875435 + 0.040400006512 0.6830660140 + 0.040400006512 0.6830660141 diff --git a/mytest/deb1.out b/mytest/deb1.out index 3392f82dc..0cb2e4cd8 100644 --- a/mytest/deb1.out +++ b/mytest/deb1.out @@ -255,9 +255,9 @@ Su pH = 7.992 Charge balance pe = 9.762 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 2 + Specific Conductance (µS/cm, 25°C) = 0 Density (g/cm³) = 0.99704 - Volume (L) = 0.48546 + Volume (L) = 1.09343 Viscosity (mPa s) = 0.89005 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.745e-05 @@ -436,9 +436,9 @@ Su pH = 7.000 Charge balance pe = -1.579 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 122 + Specific Conductance (µS/cm, 25°C) = 72 Density (g/cm³) = 0.99708 - Volume (L) = 0.30089 + Volume (L) = 0.39135 Viscosity (mPa s) = 0.89026 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.000e-03 @@ -530,9 +530,9 @@ Su pH = 7.000 Charge balance pe = -1.580 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 122 + Specific Conductance (µS/cm, 25°C) = 72 Density (g/cm³) = 0.99708 - Volume (L) = 0.30089 + Volume (L) = 0.39135 Viscosity (mPa s) = 0.89026 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.000e-03 @@ -624,9 +624,9 @@ Su pH = 7.000 Charge balance pe = -1.580 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 122 + Specific Conductance (µS/cm, 25°C) = 72 Density (g/cm³) = 0.99708 - Volume (L) = 0.30089 + Volume (L) = 0.39135 Viscosity (mPa s) = 0.89026 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.000e-03 @@ -718,9 +718,9 @@ Su pH = 7.000 Charge balance pe = -1.580 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 122 + Specific Conductance (µS/cm, 25°C) = 72 Density (g/cm³) = 0.99708 - Volume (L) = 0.30089 + Volume (L) = 0.39135 Viscosity (mPa s) = 0.89026 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.000e-03 @@ -812,9 +812,9 @@ Su pH = 7.000 Charge balance pe = -1.580 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 122 + Specific Conductance (µS/cm, 25°C) = 72 Density (g/cm³) = 0.99708 - Volume (L) = 0.30089 + Volume (L) = 0.39135 Viscosity (mPa s) = 0.89026 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.000e-03 @@ -906,9 +906,9 @@ Su pH = 7.000 Charge balance pe = -1.580 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 122 + Specific Conductance (µS/cm, 25°C) = 72 Density (g/cm³) = 0.99708 - Volume (L) = 0.30089 + Volume (L) = 0.39135 Viscosity (mPa s) = 0.89026 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.000e-03 @@ -1000,9 +1000,9 @@ Su pH = 7.000 Charge balance pe = -1.580 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 122 + Specific Conductance (µS/cm, 25°C) = 72 Density (g/cm³) = 0.99708 - Volume (L) = 0.30089 + Volume (L) = 0.39135 Viscosity (mPa s) = 0.89026 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.000e-03 @@ -1094,9 +1094,9 @@ Su pH = 7.000 Charge balance pe = -1.580 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 122 + Specific Conductance (µS/cm, 25°C) = 72 Density (g/cm³) = 0.99708 - Volume (L) = 0.30089 + Volume (L) = 0.39135 Viscosity (mPa s) = 0.89026 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.000e-03 @@ -1188,9 +1188,9 @@ Su pH = 7.000 Charge balance pe = -1.580 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 122 + Specific Conductance (µS/cm, 25°C) = 72 Density (g/cm³) = 0.99708 - Volume (L) = 0.30089 + Volume (L) = 0.39135 Viscosity (mPa s) = 0.89026 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.000e-03 @@ -1282,9 +1282,9 @@ Su pH = 7.000 Charge balance pe = -1.580 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 122 + Specific Conductance (µS/cm, 25°C) = 72 Density (g/cm³) = 0.99708 - Volume (L) = 0.30089 + Volume (L) = 0.39135 Viscosity (mPa s) = 0.89026 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.000e-03 @@ -1439,9 +1439,9 @@ Su pH = 6.187 Charge balance pe = 12.571 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 23 + Specific Conductance (µS/cm, 25°C) = 6 Density (g/cm³) = 0.99705 - Volume (L) = 0.19973 + Volume (L) = 0.39135 Viscosity (mPa s) = 0.89011 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.860e-04 @@ -1539,9 +1539,9 @@ Su pH = 6.027 Charge balance pe = 12.796 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 62 + Specific Conductance (µS/cm, 25°C) = 29 Density (g/cm³) = 0.99706 - Volume (L) = 0.26769 + Volume (L) = 0.39135 Viscosity (mPa s) = 0.89018 Activity of water = 1.000 Ionic strength (mol/kgw) = 5.072e-04 @@ -1639,9 +1639,9 @@ Su pH = 6.098 Charge balance pe = 12.761 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 90 + Specific Conductance (µS/cm, 25°C) = 48 Density (g/cm³) = 0.99707 - Volume (L) = 0.28688 + Volume (L) = 0.39135 Viscosity (mPa s) = 0.89022 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.335e-04 @@ -1739,9 +1739,9 @@ Su pH = 6.235 Charge balance pe = 12.628 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 107 + Specific Conductance (µS/cm, 25°C) = 61 Density (g/cm³) = 0.99708 - Volume (L) = 0.29515 + Volume (L) = 0.39135 Viscosity (mPa s) = 0.89024 Activity of water = 1.000 Ionic strength (mol/kgw) = 8.763e-04 @@ -1839,9 +1839,9 @@ Su pH = 6.398 Charge balance pe = 12.441 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 117 + Specific Conductance (µS/cm, 25°C) = 68 Density (g/cm³) = 0.99708 - Volume (L) = 0.29873 + Volume (L) = 0.39135 Viscosity (mPa s) = 0.89026 Activity of water = 1.000 Ionic strength (mol/kgw) = 9.508e-04 @@ -1939,9 +1939,9 @@ Su pH = 6.564 Charge balance pe = 12.200 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 120 + Specific Conductance (µS/cm, 25°C) = 71 Density (g/cm³) = 0.99708 - Volume (L) = 0.30017 + Volume (L) = 0.39135 Viscosity (mPa s) = 0.89026 Activity of water = 1.000 Ionic strength (mol/kgw) = 9.831e-04 @@ -2039,9 +2039,9 @@ Su pH = 6.713 Charge balance pe = 11.970 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 122 + Specific Conductance (µS/cm, 25°C) = 72 Density (g/cm³) = 0.99708 - Volume (L) = 0.30068 + Volume (L) = 0.39135 Viscosity (mPa s) = 0.89026 Activity of water = 1.000 Ionic strength (mol/kgw) = 9.950e-04 @@ -2139,9 +2139,9 @@ Su pH = 6.828 Charge balance pe = 11.791 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 122 + Specific Conductance (µS/cm, 25°C) = 72 Density (g/cm³) = 0.99708 - Volume (L) = 0.30084 + Volume (L) = 0.39135 Viscosity (mPa s) = 0.89026 Activity of water = 1.000 Ionic strength (mol/kgw) = 9.988e-04 @@ -2239,9 +2239,9 @@ Su pH = 6.902 Charge balance pe = 11.681 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 122 + Specific Conductance (µS/cm, 25°C) = 72 Density (g/cm³) = 0.99708 - Volume (L) = 0.30088 + Volume (L) = 0.39135 Viscosity (mPa s) = 0.89026 Activity of water = 1.000 Ionic strength (mol/kgw) = 9.998e-04 @@ -2339,9 +2339,9 @@ Su pH = 6.937 Charge balance pe = 11.637 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 122 + Specific Conductance (µS/cm, 25°C) = 72 Density (g/cm³) = 0.99708 - Volume (L) = 0.30089 + Volume (L) = 0.39135 Viscosity (mPa s) = 0.89026 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.000e-03 diff --git a/mytest/deb1_101.sel b/mytest/deb1_101.sel index 8f77e6e01..7e463e157 100644 --- a/mytest/deb1_101.sel +++ b/mytest/deb1_101.sel @@ -2,26 +2,26 @@ 0.000000100661 0.0546997340 0.001000103455 122.9170047641 0.001000103459 122.9170047592 - 0.000017453800 2.3086965995 + 0.000017453800 0.4550861107 0.000000100645 0.0546913855 - 0.001000103776 122.9170335110 - 0.001000103776 122.9170335127 - 0.001000103776 122.9170335127 - 0.001000103776 122.9170335127 - 0.001000103776 122.9170335127 - 0.001000103776 122.9170335127 - 0.001000103776 122.9170335127 - 0.001000103776 122.9170335127 - 0.001000103776 122.9170335127 - 0.001000103776 122.9170335127 + 0.001000103776 72.6609470683 + 0.001000103776 72.6609470695 + 0.001000103776 72.6609470695 + 0.001000103776 72.6609470695 + 0.001000103776 72.6609470695 + 0.001000103776 72.6609470695 + 0.001000103776 72.6609470695 + 0.001000103776 72.6609470695 + 0.001000103776 72.6609470695 + 0.001000103776 72.6609470695 0.000000100645 0.0546913855 - 0.000185987851 23.3291378087 - 0.000507153262 62.9783163049 - 0.000733460548 90.6325423622 - 0.000876346033 107.9941059748 - 0.000950789428 117.0019740152 - 0.000983108012 120.8955909368 - 0.000994999300 122.3191128024 - 0.000998760913 122.7645811318 - 0.000999793308 122.8845256288 - 0.001000032177 122.9114416356 + 0.000185987851 6.0767374834 + 0.000507153262 29.4658068818 + 0.000733460548 48.7034599050 + 0.000876346033 61.4252971542 + 0.000950789428 68.1746108731 + 0.000983108012 71.1210135549 + 0.000994999300 72.2034699428 + 0.000998760913 72.5434277310 + 0.000999793308 72.6353939140 + 0.001000032177 72.6561801630 diff --git a/mytest/deb2.out b/mytest/deb2.out index 85ba5adb5..563b91d3b 100644 --- a/mytest/deb2.out +++ b/mytest/deb2.out @@ -276,9 +276,9 @@ Su pH = 7.000 Charge balance pe = 3.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 122 + Specific Conductance (µS/cm, 25°C) = 101 Density (g/cm³) = 0.99708 - Volume (L) = 1.00298 + Volume (L) = 1.10279 Viscosity (mPa s) = 0.89026 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.000e-03 @@ -428,9 +428,9 @@ Su pH = 7.000 Charge balance pe = 10.933 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 122 + Specific Conductance (µS/cm, 25°C) = 85 Density (g/cm³) = 0.99708 - Volume (L) = 0.50330 + Volume (L) = 0.60130 Viscosity (mPa s) = 0.89026 Activity of water = 1.000 Ionic strength (mol/kgw) = 9.967e-04 @@ -577,9 +577,9 @@ Su pH = 6.999 Charge balance pe = -3.924 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 121 + Specific Conductance (µS/cm, 25°C) = 64 Density (g/cm³) = 0.99708 - Volume (L) = 0.25435 + Volume (L) = 0.34965 Viscosity (mPa s) = 0.89026 Activity of water = 1.000 Ionic strength (mol/kgw) = 9.868e-04 @@ -726,9 +726,9 @@ Su pH = 6.997 Charge balance pe = -4.142 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 118 + Specific Conductance (µS/cm, 25°C) = 40 Density (g/cm³) = 0.99708 - Volume (L) = 0.13057 + Volume (L) = 0.22248 Viscosity (mPa s) = 0.89026 Activity of water = 1.000 Ionic strength (mol/kgw) = 9.641e-04 @@ -875,9 +875,9 @@ Su pH = 6.994 Charge balance pe = -4.309 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 113 + Specific Conductance (µS/cm, 25°C) = 21 Density (g/cm³) = 0.99708 - Volume (L) = 0.06885 + Volume (L) = 0.15719 Viscosity (mPa s) = 0.89025 Activity of water = 1.000 Ionic strength (mol/kgw) = 9.237e-04 @@ -1024,9 +1024,9 @@ Su pH = 6.991 Charge balance pe = -3.954 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 106 + Specific Conductance (µS/cm, 25°C) = 10 Density (g/cm³) = 0.99708 - Volume (L) = 0.03762 + Volume (L) = 0.12277 Viscosity (mPa s) = 0.89024 Activity of water = 1.000 Ionic strength (mol/kgw) = 8.692e-04 @@ -1173,9 +1173,9 @@ Su pH = 6.988 Charge balance pe = 12.194 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 99 + Specific Conductance (µS/cm, 25°C) = 4 Density (g/cm³) = 0.99708 - Volume (L) = 0.02144 + Volume (L) = 0.10395 Viscosity (mPa s) = 0.89023 Activity of water = 1.000 Ionic strength (mol/kgw) = 8.108e-04 @@ -1322,9 +1322,9 @@ Su pH = 6.989 Charge balance pe = -3.771 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 80 + Specific Conductance (µS/cm, 25°C) = 3 Density (g/cm³) = 0.99707 - Volume (L) = 0.01865 + Volume (L) = 0.09323 Viscosity (mPa s) = 0.89021 Activity of water = 1.000 Ionic strength (mol/kgw) = 6.487e-04 @@ -1471,9 +1471,9 @@ Su pH = 7.000 Charge balance pe = -4.163 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 66 + Specific Conductance (µS/cm, 25°C) = 2 Density (g/cm³) = 0.99707 - Volume (L) = 0.01678 + Volume (L) = 0.08391 Viscosity (mPa s) = 0.89019 Activity of water = 1.000 Ionic strength (mol/kgw) = 5.367e-04 @@ -1620,9 +1620,9 @@ Su pH = 7.017 Charge balance pe = -4.372 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 56 + Specific Conductance (µS/cm, 25°C) = 2 Density (g/cm³) = 0.99706 - Volume (L) = 0.01510 + Volume (L) = 0.07552 Viscosity (mPa s) = 0.89017 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.591e-04 @@ -1769,9 +1769,9 @@ Su pH = 7.035 Charge balance pe = -4.535 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 49 + Specific Conductance (µS/cm, 25°C) = 1 Density (g/cm³) = 0.99706 - Volume (L) = 0.01359 + Volume (L) = 0.06797 Viscosity (mPa s) = 0.89016 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.026e-04 @@ -1918,9 +1918,9 @@ Su pH = 7.054 Charge balance pe = -4.635 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 44 + Specific Conductance (µS/cm, 25°C) = 1 Density (g/cm³) = 0.99706 - Volume (L) = 0.01223 + Volume (L) = 0.06117 Viscosity (mPa s) = 0.89015 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.599e-04 @@ -2067,9 +2067,9 @@ Su pH = 7.072 Charge balance pe = -4.745 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 40 + Specific Conductance (µS/cm, 25°C) = 1 Density (g/cm³) = 0.99706 - Volume (L) = 0.01101 + Volume (L) = 0.05505 Viscosity (mPa s) = 0.89014 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.267e-04 @@ -2216,9 +2216,9 @@ Su pH = 7.090 Charge balance pe = -4.824 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 37 + Specific Conductance (µS/cm, 25°C) = 1 Density (g/cm³) = 0.99706 - Volume (L) = 0.00991 + Volume (L) = 0.04955 Viscosity (mPa s) = 0.89014 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.003e-04 @@ -2374,9 +2374,9 @@ Su pH = 7.106 Charge balance pe = -4.887 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 34 + Specific Conductance (µS/cm, 25°C) = 1 Density (g/cm³) = 0.99705 - Volume (L) = 0.00892 + Volume (L) = 0.04459 Viscosity (mPa s) = 0.89013 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.790e-04 diff --git a/mytest/deb2_101.sel b/mytest/deb2_101.sel index 5885dbad1..583ed0eec 100644 --- a/mytest/deb2_101.sel +++ b/mytest/deb2_101.sel @@ -1,18 +1,18 @@ Mu SC 0.001000103455 122.9170047641 0.001000103459 122.9170047592 - 0.001000103459 122.9170047673 - 0.000996664343 122.4989124065 - 0.000986817686 121.3017622720 - 0.000964057806 118.5339209807 - 0.000923696419 113.6231418212 - 0.000869156869 106.9817424197 - 0.000810763984 99.8644425915 - 0.000648663792 80.0681349339 - 0.000536668411 66.3541159667 - 0.000459060127 56.8313911602 - 0.000402571121 49.8892707681 - 0.000359892218 44.6375732900 - 0.000326718481 40.5517438927 - 0.000300341485 37.3001313718 - 0.000278989857 34.6660819585 + 0.001000103459 101.6738141265 + 0.000996664343 85.8233491997 + 0.000986817686 64.1900901583 + 0.000964057806 40.8316180522 + 0.000923696419 21.7963102911 + 0.000869156869 10.0479831326 + 0.000810763984 4.2485215682 + 0.000648663792 3.2029196408 + 0.000536668411 2.6542978165 + 0.000459060127 2.2733532147 + 0.000402571121 1.9956459404 + 0.000359892218 1.7855630093 + 0.000326718481 1.6221193032 + 0.000300341485 1.4920471497 + 0.000278989857 1.3866794462 diff --git a/mytest/debye1.out b/mytest/debye1.out index c984cbfbd..6aee98b04 100644 --- a/mytest/debye1.out +++ b/mytest/debye1.out @@ -2181,9 +2181,9 @@ Su pH = 5.684 Charge balance pe = 11.995 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 7442 + Specific Conductance (µS/cm, 25°C) = 7100 Density (g/cm³) = 0.99998 - Volume (L) = 1.47012 + Volume (L) = 1.50516 Viscosity (mPa s) = 0.89858 Activity of water = 0.998 Ionic strength (mol/kgw) = 8.269e-02 @@ -2381,9 +2381,9 @@ Su pH = 7.000 Charge balance pe = -1.006 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 20 + Specific Conductance (µS/cm, 25°C) = 5 Density (g/cm³) = 0.99706 - Volume (L) = 0.50148 + Volume (L) = 1.00238 Viscosity (mPa s) = 0.89034 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.000e-04 @@ -2487,9 +2487,9 @@ Su pH = 7.000 Charge balance pe = -0.963 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 20 + Specific Conductance (µS/cm, 25°C) = 5 Density (g/cm³) = 0.99706 - Volume (L) = 0.50148 + Volume (L) = 1.00238 Viscosity (mPa s) = 0.89034 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.000e-04 @@ -2593,9 +2593,9 @@ Su pH = 7.000 Charge balance pe = -0.963 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 20 + Specific Conductance (µS/cm, 25°C) = 5 Density (g/cm³) = 0.99706 - Volume (L) = 0.50148 + Volume (L) = 1.00238 Viscosity (mPa s) = 0.89034 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.000e-04 @@ -2699,9 +2699,9 @@ Su pH = 7.000 Charge balance pe = -0.963 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 20 + Specific Conductance (µS/cm, 25°C) = 5 Density (g/cm³) = 0.99706 - Volume (L) = 0.50148 + Volume (L) = 1.00238 Viscosity (mPa s) = 0.89034 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.000e-04 @@ -2805,9 +2805,9 @@ Su pH = 7.000 Charge balance pe = -0.963 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 20 + Specific Conductance (µS/cm, 25°C) = 5 Density (g/cm³) = 0.99706 - Volume (L) = 0.50148 + Volume (L) = 1.00238 Viscosity (mPa s) = 0.89034 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.000e-04 @@ -2911,9 +2911,9 @@ Su pH = 7.000 Charge balance pe = -0.963 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 20 + Specific Conductance (µS/cm, 25°C) = 5 Density (g/cm³) = 0.99706 - Volume (L) = 0.50148 + Volume (L) = 1.00238 Viscosity (mPa s) = 0.89034 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.000e-04 @@ -3017,9 +3017,9 @@ Su pH = 7.000 Charge balance pe = -0.963 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 20 + Specific Conductance (µS/cm, 25°C) = 5 Density (g/cm³) = 0.99706 - Volume (L) = 0.50148 + Volume (L) = 1.00238 Viscosity (mPa s) = 0.89034 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.000e-04 @@ -3123,9 +3123,9 @@ Su pH = 7.000 Charge balance pe = -0.963 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 20 + Specific Conductance (µS/cm, 25°C) = 5 Density (g/cm³) = 0.99706 - Volume (L) = 0.50148 + Volume (L) = 1.00238 Viscosity (mPa s) = 0.89034 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.000e-04 @@ -3229,9 +3229,9 @@ Su pH = 7.000 Charge balance pe = -0.963 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 20 + Specific Conductance (µS/cm, 25°C) = 5 Density (g/cm³) = 0.99706 - Volume (L) = 0.50148 + Volume (L) = 1.00238 Viscosity (mPa s) = 0.89034 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.000e-04 @@ -3335,9 +3335,9 @@ Su pH = 7.000 Charge balance pe = -0.963 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 20 + Specific Conductance (µS/cm, 25°C) = 5 Density (g/cm³) = 0.99706 - Volume (L) = 0.50148 + Volume (L) = 1.00238 Viscosity (mPa s) = 0.89034 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.000e-04 @@ -3516,9 +3516,9 @@ Su pH = 6.821 Charge balance pe = 12.611 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 6869 + Specific Conductance (µS/cm, 25°C) = 6333 Density (g/cm³) = 0.99964 - Volume (L) = 0.96340 + Volume (L) = 1.00331 Viscosity (mPa s) = 0.89574 Activity of water = 0.998 Ionic strength (mol/kgw) = 6.322e-02 @@ -3641,9 +3641,9 @@ Su pH = 6.698 Charge balance pe = 12.755 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 2406 + Specific Conductance (µS/cm, 25°C) = 2091 Density (g/cm³) = 0.99792 - Volume (L) = 0.93462 + Volume (L) = 1.00264 Viscosity (mPa s) = 0.89243 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.152e-02 @@ -3766,9 +3766,9 @@ Su pH = 6.676 Charge balance pe = 12.827 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 689 + Specific Conductance (µS/cm, 25°C) = 531 Density (g/cm³) = 0.99729 - Volume (L) = 0.88057 + Volume (L) = 1.00242 Viscosity (mPa s) = 0.89115 Activity of water = 1.000 Ionic strength (mol/kgw) = 6.524e-03 @@ -3891,9 +3891,9 @@ Su pH = 6.756 Charge balance pe = 12.767 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 202 + Specific Conductance (µS/cm, 25°C) = 127 Density (g/cm³) = 0.99712 - Volume (L) = 0.79729 + Volume (L) = 1.00238 Viscosity (mPa s) = 0.89075 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.197e-03 @@ -4016,9 +4016,9 @@ Su pH = 6.873 Charge balance pe = 12.573 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 61 + Specific Conductance (µS/cm, 25°C) = 27 Density (g/cm³) = 0.99707 - Volume (L) = 0.66509 + Volume (L) = 1.00238 Viscosity (mPa s) = 0.89053 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.474e-04 @@ -4141,9 +4141,9 @@ Su pH = 6.967 Charge balance pe = 12.397 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 27 + Specific Conductance (µS/cm, 25°C) = 7 Density (g/cm³) = 0.99706 - Volume (L) = 0.54479 + Volume (L) = 1.00238 Viscosity (mPa s) = 0.89039 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.722e-04 @@ -4266,9 +4266,9 @@ Su pH = 6.996 Charge balance pe = 12.410 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 21 + Specific Conductance (µS/cm, 25°C) = 5 Density (g/cm³) = 0.99706 - Volume (L) = 0.50723 + Volume (L) = 1.00238 Viscosity (mPa s) = 0.89035 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.085e-04 @@ -4391,9 +4391,9 @@ Su pH = 6.999 Charge balance pe = 12.415 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 20 + Specific Conductance (µS/cm, 25°C) = 5 Density (g/cm³) = 0.99706 - Volume (L) = 0.50205 + Volume (L) = 1.00238 Viscosity (mPa s) = 0.89034 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.008e-04 @@ -4516,9 +4516,9 @@ Su pH = 7.000 Charge balance pe = 12.411 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 20 + Specific Conductance (µS/cm, 25°C) = 5 Density (g/cm³) = 0.99706 - Volume (L) = 0.50155 + Volume (L) = 1.00238 Viscosity (mPa s) = 0.89034 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.001e-04 @@ -4641,9 +4641,9 @@ Su pH = 7.000 Charge balance pe = 12.409 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 20 + Specific Conductance (µS/cm, 25°C) = 5 Density (g/cm³) = 0.99706 - Volume (L) = 0.50151 + Volume (L) = 1.00238 Viscosity (mPa s) = 0.89034 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.001e-04 diff --git a/mytest/debye1_101.sel b/mytest/debye1_101.sel index ed56ec175..12ea5ae32 100644 --- a/mytest/debye1_101.sel +++ b/mytest/debye1_101.sel @@ -24,24 +24,24 @@ 0.000300025508 20.2357007642 0.000300016686 20.2347049900 0.100000121159 10609.0349322472 - 0.000300008841 20.2342542160 - 0.000300008841 20.2342542154 - 0.000300008841 20.2342542154 - 0.000300008841 20.2342542154 - 0.000300008841 20.2342542154 - 0.000300008841 20.2342542154 - 0.000300008841 20.2342542154 - 0.000300008841 20.2342542154 - 0.000300008841 20.2342542154 - 0.000300008841 20.2342542154 + 0.000300008841 5.0644644519 + 0.000300008841 5.0644644516 + 0.000300008841 5.0644644516 + 0.000300008841 5.0644644516 + 0.000300008841 5.0644644516 + 0.000300008841 5.0644644516 + 0.000300008841 5.0644644516 + 0.000300008841 5.0644644516 + 0.000300008841 5.0644644516 + 0.000300008841 5.0644644516 0.100000121159 10609.0349322472 - 0.063219869904 6869.3504880901 - 0.021520624759 2406.9092273997 - 0.006523731182 689.3353631516 - 0.002196898736 202.0684210679 - 0.000747363890 61.6657584234 - 0.000372197892 27.0381652569 - 0.000308472041 21.0350935094 - 0.000300830032 20.3098876899 - 0.000300106876 20.2415507574 - 0.000300050365 20.2362627024 + 0.063219869904 6333.7174616947 + 0.021520624759 2091.3970004263 + 0.006523731182 531.9328832506 + 0.002196898736 127.8384501061 + 0.000747363890 27.1481997473 + 0.000372197892 7.9869203585 + 0.000308472041 5.3863225173 + 0.000300830032 5.0948968250 + 0.000300106876 5.0676606631 + 0.000300050365 5.0655473124 diff --git a/mytest/densities_101.sel b/mytest/densities_101.sel index c23e314fa..f280feab5 100644 --- a/mytest/densities_101.sel +++ b/mytest/densities_101.sel @@ -3,7 +3,7 @@ 0.022434817323 1146.0194177710 0.032023902558 1782.1343098234 0.044002306870 2491.0944954660 - 0.057101998093 3309.8694908581 + 0.057101998093 3309.8694908580 0.053340066237 2943.0504990184 0.029724348830 1314.1865736509 0.024330214881 1218.0220649670 diff --git a/mytest/dissolve_only_101.sel b/mytest/dissolve_only_101.sel index 515c20029..567bde8af 100644 --- a/mytest/dissolve_only_101.sel +++ b/mytest/dissolve_only_101.sel @@ -24,5 +24,5 @@ 0.101144400701 21613.0868150207 0.201572047119 41465.6635677748 0.301905180401 60383.3155056630 - 0.402185345313 78625.3094083954 + 0.402185345313 78625.3094083955 0.502429693102 96328.1537814198 diff --git a/mytest/donly_101.sel b/mytest/donly_101.sel index 3c75876f1..5f96fd5c5 100644 --- a/mytest/donly_101.sel +++ b/mytest/donly_101.sel @@ -5,10 +5,10 @@ 0.100000121159 10609.0349322472 0.187729700941 14832.1529708706 0.103005879782 7003.1250677234 - 0.178307919695 13624.8658362653 - 0.178307919695 13624.8658362653 - 0.178307919695 13624.8658362653 - 0.178307919695 13624.8658362653 + 0.178307919695 13624.8658362652 + 0.178307919695 13624.8658362652 + 0.178307919695 13624.8658362652 + 0.178307919695 13624.8658362652 0.092574205567 6181.7305725413 0.092574205567 6181.7305725352 0.092574205567 6181.7305725352 @@ -99,7 +99,7 @@ 0.107739510507 7389.6791826223 0.108164846901 7424.2410407384 0.178307919659 13624.8658359540 - 0.177592593123 13401.6052860250 + 0.177592593123 13401.6052860251 0.176905532692 13202.2445508613 0.176724294476 13143.4778832580 0.092574205567 6181.7305725264 @@ -245,7 +245,7 @@ 0.092574205567 6181.7305725267 0.092574205567 6181.7305725267 0.105713646680 7224.9310977474 - 0.105510251278 7208.0199092616 + 0.105510251278 7208.0199092615 0.106391662015 7279.9070205530 0.107435662019 7364.9593484761 0.107990242236 7410.0557630609 @@ -277,7 +277,7 @@ 0.105833957618 7234.7121686532 0.105550097163 7211.1818477973 0.106226290083 7266.4141610343 - 0.107241214283 7349.1318884412 + 0.107241214283 7349.1318884413 0.107887073941 7401.6710678621 0.107048908907 7327.3049087434 0.104379984818 7104.9386746191 diff --git a/mytest/dump_test_101.sel b/mytest/dump_test_101.sel index df7738102..50cc4df74 100644 --- a/mytest/dump_test_101.sel +++ b/mytest/dump_test_101.sel @@ -1229,7 +1229,7 @@ 0.000000100644 0.0547821292 0.999999999966 179536.9355378327 0.004528979608 829.2710128935 - 0.004528905167 829.2572441310 + 0.004528905167 829.2572441309 0.004528905162 829.2572434382 0.004528905162 829.2572434496 0.004528905162 829.2572434496 @@ -2959,7 +2959,7 @@ 0.004528905162 829.2572434333 0.004528905162 829.2572434333 0.004528905162 829.2572434333 - 0.004528904774 829.2571802168 + 0.004528904774 829.2571802167 0.000000100644 0.0547821292 0.999999999966 179536.9355378327 0.004529085082 829.2905175838 @@ -4183,7 +4183,7 @@ 0.004528905162 829.2572434334 0.004528905162 829.2572434334 0.004528905162 829.2572434333 - 0.004528904608 829.2571531591 + 0.004528904608 829.2571531592 0.000000100644 0.0547821292 0.999999999966 179536.9355378327 0.004529159536 829.3042867568 diff --git a/mytest/evap_101.sel b/mytest/evap_101.sel index 25ae4e860..f2a8a6b68 100644 --- a/mytest/evap_101.sel +++ b/mytest/evap_101.sel @@ -1,3 +1,3 @@ Mu SC - 0.722276588069 52653.9747624101 + 0.722276588069 52653.9747624100 17.631685935937 82975.0218805729 diff --git a/mytest/evap_sea_101.sel b/mytest/evap_sea_101.sel index 94495a7ad..3586c99c1 100644 --- a/mytest/evap_sea_101.sel +++ b/mytest/evap_sea_101.sel @@ -4,12 +4,12 @@ 2.045560502558 121918.1952865765 2.572860418051 143159.3318703572 3.406871647264 172159.1513831449 - 5.124977842382 210049.8704943327 + 5.124977842382 210049.8704943329 5.887266605448 219101.5237571521 - 6.930701848309 225481.3081435775 + 6.930701848309 225481.3081435777 7.503201758732 222798.1084859588 - 7.885057627771 215085.0716172300 + 7.885057627771 215085.0716172303 8.585895569384 200818.8562612598 - 9.569019479036 180576.8347181055 - 10.615421645446 159360.4095415893 - 12.501006224306 125124.0027508701 + 9.569019479036 180576.8347181056 + 10.615421645446 159360.4095415894 + 12.501006224306 125124.0027508702 diff --git a/mytest/ex10_pz_101.sel b/mytest/ex10_pz_101.sel index d21fcf1ab..5ad641a88 100644 --- a/mytest/ex10_pz_101.sel +++ b/mytest/ex10_pz_101.sel @@ -1,8 +1,8 @@ Mu SC 7.285855082456 243022.2726962088 - 7.285855082461 243022.2726962941 - 7.285855082460 243022.2726961728 - 7.272611469575 243640.4707558251 + 7.285855082461 243022.2726962942 + 7.285855082460 243022.2726961729 + 7.272611469575 243640.4707558252 0.001065639344 82.9376052878 0.010129326464 629.2282741557 0.035082916307 2960.2787577220 diff --git a/mytest/ex12_101.sel b/mytest/ex12_101.sel index e083d8625..6e7e165bd 100644 --- a/mytest/ex12_101.sel +++ b/mytest/ex12_101.sel @@ -1,3 +1,3 @@ Mu SC - 0.350764706388 29831.4268247150 + 0.350764706388 29831.4268247151 9.148627568117 127224.2881470314 diff --git a/mytest/ex3_101.sel b/mytest/ex3_101.sel index 953c3bb70..0413469b0 100644 --- a/mytest/ex3_101.sel +++ b/mytest/ex3_101.sel @@ -2,6 +2,6 @@ 0.000000100661 0.0546997340 0.004825593442 307.7198457080 0.670402506809 52856.6940875744 - 0.206832094395 18310.9170617087 + 0.206832094395 18310.9170617088 0.207111579544 18479.3895495714 0.206941923487 18315.0841322981 diff --git a/mytest/ex9_101.sel b/mytest/ex9_101.sel index 781a75ddd..9a376b3e7 100644 --- a/mytest/ex9_101.sel +++ b/mytest/ex9_101.sel @@ -2756,7 +2756,7 @@ 0.001800104023 155.2561065921 0.001800103905 155.2561088740 0.001800092569 155.2563293102 - 0.001799005440 155.2774802715 + 0.001799005440 155.2774802716 0.001702604468 157.2604662514 0.001201801206 175.1198287436 0.001200104603 175.2249770083 diff --git a/mytest/fiona_101.sel b/mytest/fiona_101.sel index 1c713c463..4b9a4120b 100644 --- a/mytest/fiona_101.sel +++ b/mytest/fiona_101.sel @@ -9,5 +9,5 @@ 0.530657355103 48741.7438674025 0.530657355108 48741.7438652595 0.530657355108 48741.7438649552 - 0.530657355108 48741.7438649234 + 0.530657355108 48741.7438649235 0.530657355108 48741.7438649203 diff --git a/mytest/fix_V_101.sel b/mytest/fix_V_101.sel index 9933b3c5e..1524aaf7d 100644 --- a/mytest/fix_V_101.sel +++ b/mytest/fix_V_101.sel @@ -1,5 +1,5 @@ Mu SC 0.025872339112 1533.2608129443 0.050973776103 2874.8845140813 - 0.050973776026 2886.0451734861 + 0.050973776026 2874.8845145509 0.050262463758 2838.5362855588 diff --git a/mytest/fixed_volume_gas_101.sel b/mytest/fixed_volume_gas_101.sel index 7ac23a85e..fa6e25922 100644 --- a/mytest/fixed_volume_gas_101.sel +++ b/mytest/fixed_volume_gas_101.sel @@ -1,6 +1,6 @@ Mu SC 0.000000100661 0.0546997340 0.000021994538 8.5984860142 - 0.000021994538 8.5984859041 + 0.000021994538 8.5984860142 0.005385737757 332.8440189837 0.002987454960 188.2308228541 diff --git a/mytest/fixed_volume_gas_pz_101.sel b/mytest/fixed_volume_gas_pz_101.sel index 855618953..422643755 100644 --- a/mytest/fixed_volume_gas_pz_101.sel +++ b/mytest/fixed_volume_gas_pz_101.sel @@ -1,6 +1,6 @@ Mu SC 0.000000100645 0.0546913894 0.000022261069 8.7021584911 - 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1.692647895899 284260.1828630071 + 1.692647895899 284260.1828630072 2.208358831933 348141.4788868622 2.718164617075 402511.0625425588 - 3.223716893485 448617.4363724457 - 3.726236700481 487501.1005021776 - 4.226658030280 520053.9198718751 + 3.223716893485 448617.4363724460 + 3.726236700481 487501.1005021778 + 4.226658030280 520053.9198718749 4.725702363229 547050.8628535251 5.223928058338 569170.4034720226 5.721767424752 587009.1672730256 6.219556049678 601093.1756203701 6.717556486573 611886.8647583241 - 6.891700870069 614960.6489743227 + 6.891700870069 614960.6489743231 diff --git a/mytest/gypsum_P2_101.sel b/mytest/gypsum_P2_101.sel index 00aefb227..47ff7ccb7 100644 --- a/mytest/gypsum_P2_101.sel +++ b/mytest/gypsum_P2_101.sel @@ -25,7 +25,7 @@ 0.055669856182 6024.6022291717 0.054998471478 6108.0474745218 0.054303159602 6186.0233256311 - 0.053585546693 6258.4335934305 + 0.053585546693 6258.4335934306 0.052847233940 6325.1965962215 0.052089795077 6386.2450250542 0.051314774183 6441.5257731597 @@ -125,7 +125,7 @@ 0.000000148659 0.0901370397 0.120868193057 8302.5510615672 0.111443675000 8167.7568551785 - 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0.100000137499 11780.7915837871 + 0.100000137499 11780.7915837872 0.091717951642 11323.1519352741 0.084008397645 10852.5949266607 0.076842838351 10372.8021406515 diff --git a/mytest/halite_101.sel b/mytest/halite_101.sel index 9d0d3e843..cad5b6a42 100644 --- a/mytest/halite_101.sel +++ b/mytest/halite_101.sel @@ -1,10 +1,10 @@ Mu SC 0.000000121213 0.0706525638 - 6.093624033220 448242.0813402904 - 6.160176768737 454700.9629317969 - 6.210167243086 459670.6737706514 + 6.093624033220 448242.0813402906 + 6.160176768737 454700.9629317971 + 6.210167243086 459670.6737706516 6.246904944307 463232.4685781698 - 6.273580859847 465538.1463019478 + 6.273580859847 465538.1463019481 6.293402935747 466764.0259930123 6.309620217177 467062.0486080294 6.325544094620 466509.0014778182 diff --git a/mytest/hittorf1_101.sel b/mytest/hittorf1_101.sel index bebac9046..f7c5ae0c3 100644 --- a/mytest/hittorf1_101.sel +++ b/mytest/hittorf1_101.sel @@ -1,12 +1,12 @@ Mu SC 3.660000157188 210850.3349208643 - 3.660000157238 210850.3349220012 + 3.660000157238 210850.3349220011 3.660000157188 210850.3349208643 3.660000157188 210850.3349208643 3.660000157238 210850.3349220011 - 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3.668523137981 211091.0700004930 - 3.664339164264 210973.0005105217 + 3.668523137981 211091.0700004931 + 3.664339164264 210973.0005105218 3.662126462114 210910.4747472872 3.661003054721 210878.7074277704 - 3.660455431176 210863.2164294636 - 3.660199064965 210855.9631702923 - 3.660083765876 210852.7007881822 + 3.660455431176 210863.2164294637 + 3.660199064965 210855.9631702924 + 3.660083765876 210852.7007881824 3.660033924842 210851.2904752217 - 3.660013202273 210850.7040852240 + 3.660013202273 210850.7040852241 3.660004904803 210850.4692801198 - 3.660001692584 210850.3783722219 + 3.660001692584 210850.3783722220 3.660000500073 210850.3446210948 3.660000157188 210850.3349208645 3.660000157188 210850.3349208645 @@ -2748,53 +2748,53 @@ 3.660000157188 210850.3349208645 3.660000157188 210850.3349208645 3.660000156222 210850.3348927814 - 3.660000152316 210850.3347812351 - 3.660000139737 210850.3344238085 - 3.660000100228 210850.3333037007 - 3.659999980085 210850.3299009746 + 3.660000152316 210850.3347812352 + 3.660000139737 210850.3344238086 + 3.660000100228 210850.3333037008 + 3.659999980085 210850.3299009747 3.659999627402 210850.3199169170 3.659998629163 210850.2916642388 - 3.659995906896 210850.2146255638 - 3.659988758371 210850.0123368005 + 3.659995906896 210850.2146255639 + 3.659988758371 210850.0123368006 3.659970692547 210849.5011220152 3.659926775200 210848.2583794886 3.659824127728 210845.3536649738 3.659593553705 210838.8284571688 - 3.659095973991 210824.7448978776 + 3.659095973991 210824.7448978778 3.658064697379 210795.5461271894 - 3.656012334236 210737.3993037726 + 3.656012334236 210737.3993037727 3.652090859167 210626.1573746096 3.644897004901 210421.6078837554 - 3.632224840181 210059.7783400692 - 3.610783813398 209443.1688436116 - 3.575921712129 208428.7154983354 - 3.521411978863 206812.8114778328 - 3.439374134040 204311.6156188422 - 3.320384120340 200533.1093395629 + 3.632224840181 210059.7783400694 + 3.610783813398 209443.1688436117 + 3.575921712129 208428.7154983355 + 3.521411978863 206812.8114778330 + 3.439374134040 204311.6156188423 + 3.320384120340 200533.1093395630 3.153791087927 194935.0438658175 - 3.040982750169 190934.3986466231 + 3.040982750169 190934.3986466232 4.326010104959 227179.5497950276 - 4.211852424113 224722.4095623919 + 4.211852424113 224722.4095623920 4.039451673988 220751.9644776914 3.913440957058 217645.3839906265 - 3.824199153333 215337.4678911123 + 3.824199153333 215337.4678911124 3.763063857416 213703.6784110581 3.722608232244 212598.5978543603 - 3.696776687870 211882.9137213160 + 3.696776687870 211882.9137213161 3.680875207375 211438.4211806802 3.671443950361 211173.3699715428 - 3.666056771084 211021.4957548460 + 3.666056771084 211021.4957548461 3.663093971105 210937.8215496159 3.661525245789 210893.4756543062 3.660725592713 210870.8591313955 3.660333109434 210859.7557394466 3.660147584051 210854.5065461485 3.660063097036 210852.1159459569 - 3.660026013473 210851.0666092789 + 3.660026013473 210851.0666092791 3.660010314404 210850.6223653273 - 3.660003896700 210850.4407519397 - 3.660001347575 210850.3686064139 - 3.660000346604 210850.3402718175 + 3.660003896700 210850.4407519398 + 3.660001347575 210850.3686064140 + 3.660000346604 210850.3402718176 3.660000157188 210850.3349208645 3.660000157188 210850.3349208645 3.660000157188 210850.3349208645 @@ -2848,7 +2848,7 @@ 3.660000157188 210850.3349208645 3.660000157188 210850.3349208645 3.660000157188 210850.3349208645 - 3.660000156319 210850.3348955242 + 3.660000156319 210850.3348955243 3.660000152602 210850.3347893356 3.660000141142 210850.3344635944 3.660000106373 210850.3334776718 @@ -2856,37 +2856,37 @@ 3.659999712448 210850.3223238493 3.659998909866 210850.2996079429 3.659996776150 210850.2392237594 - 3.659991300416 210850.0842699681 + 3.659991300416 210850.0842699682 3.659977742185 210849.7006064095 3.659945365648 210848.7844393014 - 3.659870832394 210846.6753245132 + 3.659870832394 210846.6753245133 3.659705482434 210841.9960981481 - 3.659352092410 210831.9944720209 + 3.659352092410 210831.9944720210 3.658624669900 210811.4023313051 - 3.657182831492 210770.5675854349 + 3.657182831492 210770.5675854350 3.654431180158 210692.5682632378 - 3.649375182148 210549.0128864747 + 3.649375182148 210549.0128864748 3.640429918782 210294.2788257731 3.625187944027 209858.0194407008 3.600167160206 209135.7956722562 - 3.560576630881 207977.5018129642 + 3.560576630881 207977.5018129643 3.500152243641 206172.6700595547 - 3.411117583857 203430.6184820962 + 3.411117583857 203430.6184820963 3.284310666818 199351.7416957107 3.109479854258 193384.1033973318 2.992569847017 189164.2850052645 4.326010104959 227179.5497950272 - 4.326010104959 227179.5497950267 + 4.326010104959 227179.5497950268 4.211852424113 224722.4095623915 4.039451673988 220751.9644776911 3.913440957058 217645.3839906264 - 3.824199153333 215337.4678911123 + 3.824199153333 215337.4678911124 3.763063857416 213703.6784110581 3.722608232244 212598.5978543603 3.696776687870 211882.9137213161 3.680875207375 211438.4211806802 3.671443950361 211173.3699715428 - 3.666056771084 211021.4957548460 + 3.666056771084 211021.4957548461 3.663093971478 210937.8215471724 3.661525245902 210893.4756535647 3.660725592745 210870.8591311878 @@ -2894,10 +2894,10 @@ 3.660147584053 210854.5065461356 3.660063097036 210852.1159459540 3.660026013473 210851.0666092784 - 3.660010314404 210850.6223653271 - 3.660003896700 210850.4407519397 - 3.660001347575 210850.3686064139 - 3.660000346604 210850.3402718175 + 3.660010314404 210850.6223653272 + 3.660003896700 210850.4407519398 + 3.660001347575 210850.3686064140 + 3.660000346604 210850.3402718176 3.660000157188 210850.3349208645 3.660000157188 210850.3349208645 3.660000157188 210850.3349208645 @@ -2951,7 +2951,7 @@ 3.660000157188 210850.3349208645 3.660000157188 210850.3349208645 3.660000157188 210850.3349208645 - 3.660000156319 210850.3348955242 + 3.660000156319 210850.3348955243 3.660000152602 210850.3347893356 3.660000141142 210850.3344635944 3.660000106373 210850.3334776718 @@ -2959,47 +2959,47 @@ 3.659999712448 210850.3223238493 3.659998909866 210850.2996079429 3.659996776150 210850.2392237594 - 3.659991300416 210850.0842699681 + 3.659991300416 210850.0842699682 3.659977742185 210849.7006064095 3.659945365648 210848.7844393013 - 3.659870832394 210846.6753245132 + 3.659870832394 210846.6753245133 3.659705482434 210841.9960981481 - 3.659352092410 210831.9944720209 + 3.659352092410 210831.9944720210 3.658624669900 210811.4023313051 - 3.657182831492 210770.5675854349 + 3.657182831492 210770.5675854350 3.654431180158 210692.5682632378 - 3.649375182148 210549.0128864747 + 3.649375182148 210549.0128864748 3.640429918782 210294.2788257731 3.625187944027 209858.0194407008 3.600167160206 209135.7956722562 - 3.560576630881 207977.5018129642 + 3.560576630881 207977.5018129643 3.500152243641 206172.6700595547 - 3.411117583857 203430.6184820961 + 3.411117583857 203430.6184820962 3.284310666818 199351.7416957102 3.109479854258 193384.1033973309 2.992569847017 189164.2850052620 - 4.373894577530 228170.5679961880 + 4.373894577530 228170.5679961881 4.256043140501 225689.5333940302 4.076030231614 221621.0417853952 3.942683575591 218382.0417762973 3.846739893095 215928.9716531812 - 3.779794398957 214155.0958109810 + 3.779794398957 214155.0958109811 3.734553937670 212926.9028299158 - 3.704975822085 212110.9318326225 + 3.704975822085 212110.9318326226 3.686282501812 211589.9077000878 3.674869578059 211269.7645790231 3.668141343297 211080.3046566752 - 3.664312518332 210972.2480650454 + 3.664312518332 210972.2480650455 3.662209627880 210912.8259000475 - 3.661095004483 210881.3081337865 + 3.661095004483 210881.3081337867 3.660524816273 210865.1793839566 3.660243273727 210857.2140159521 - 3.660109059203 210853.4164827930 - 3.660047268843 210851.6680682123 + 3.660109059203 210853.4164827931 + 3.660047268843 210851.6680682124 3.660019783011 210850.8903054252 3.660007961203 210850.5557740068 3.660003040461 210850.4165214563 - 3.660001048538 210850.3601484745 + 3.660001048538 210850.3601484744 3.660000195769 210850.3359835744 3.660000157188 210850.3349208645 3.660000157188 210850.3349208645 @@ -3052,30 +3052,30 @@ 3.660000157188 210850.3349208645 3.660000157188 210850.3349208645 3.660000157188 210850.3349208645 - 3.660000156564 210850.3349025683 - 3.660000153054 210850.3348022065 + 3.660000156564 210850.3349025684 + 3.660000153054 210850.3348022064 3.660000142930 210850.3345142928 3.660000113130 210850.3336690401 3.660000027848 210850.3312530258 3.659999791258 210850.3245544766 - 3.659999155630 210850.3065631514 + 3.659999155630 210850.3065631516 3.659997502855 210850.2597884643 - 3.659993345470 210850.1421400972 + 3.659993345470 210850.1421400973 3.659983233320 210849.8559901190 3.659959458408 210849.1832251383 3.659905445827 210847.6548085723 - 3.659786914275 210844.3005698957 + 3.659786914275 210844.3005698958 3.659535716922 210837.1915868109 - 3.659021747701 210822.6437352102 - 3.658006615325 210793.9012605588 + 3.659021747701 210822.6437352103 + 3.658006615325 210793.9012605590 3.656071432298 210739.0743570107 - 3.652510877730 210638.0810032886 + 3.652510877730 210638.0810032887 3.646187796433 210458.3558203257 3.635348113054 210149.1366119781 - 3.617405331318 209634.1848783104 + 3.617405331318 209634.1848783103 3.588716638831 208802.7493833075 3.544386033077 207498.3044902113 - 3.478139281016 205503.9444552090 + 3.478139281016 205503.9444552091 3.382314979673 202522.2051598999 3.247999954365 198145.5174243588 3.065302912106 191811.4832259751 diff --git a/mytest/i4_101.sel b/mytest/i4_101.sel index 0a30f078a..71d9e79d8 100644 --- a/mytest/i4_101.sel +++ b/mytest/i4_101.sel @@ -1,7 +1,7 @@ Mu SC - 1.482359875372 91784.0486237491 + 1.482359875372 91784.0486237492 0.000000100644 0.0547821292 - 1.482359875372 91784.0486237491 + 1.482359875372 91784.0486237492 0.000000100644 0.0547821292 0.000000100644 0.0547821292 0.000000100644 0.0547821292 @@ -13,7 +13,7 @@ 0.000000100644 0.0547821292 0.000000100644 0.0547821292 0.000000100644 0.0547821292 - 1.482359875372 91784.0486237491 + 1.482359875372 91784.0486237492 1.404351889415 88320.8657110597 1.242780006936 80626.9082409723 1.080242287088 72179.6779746328 @@ -27,7 +27,7 @@ 0.000000100644 0.0547821292 1.482359875372 91784.0486237464 0.000000100644 0.0547821292 - 1.482359875372 91784.0486237451 + 1.482359875372 91784.0486237452 0.000000100644 0.0547821292 0.000000100644 0.0547821292 0.000000100644 0.0547821292 @@ -39,9 +39,9 @@ 0.000000100644 0.0547821292 0.000000100644 0.0547821292 0.000000100644 0.0547821292 - 1.482359875372 91784.0486237451 + 1.482359875372 91784.0486237452 1.360734558398 86313.1182647012 - 1.117477915833 74177.1029050813 + 1.117477915833 74177.1029050814 0.884573632470 61085.5104001696 0.672868198348 47990.3791818002 0.490202769733 35846.0018825084 diff --git a/mytest/initial_gas_101.sel b/mytest/initial_gas_101.sel index 347d84782..46a657f77 100644 --- a/mytest/initial_gas_101.sel +++ b/mytest/initial_gas_101.sel @@ -1,4 +1,4 @@ Mu SC 0.000000100661 0.0546997340 0.013554106033 808.0895801743 - 0.013554106033 808.5500864134 + 0.013554106033 808.0895801743 diff --git a/mytest/jgb2col_101.sel b/mytest/jgb2col_101.sel index b5c72520e..9e73deab6 100644 --- a/mytest/jgb2col_101.sel +++ b/mytest/jgb2col_101.sel @@ -28,14 +28,14 @@ 0.240830142986 13093.7213569767 0.211242782845 11372.4412373975 0.240830142986 13093.7213569789 - 0.240830142992 13093.7213572560 + 0.240830142992 13093.7213572561 0.240830142986 13093.7213569750 0.240830142986 13093.7213569767 0.211242782845 11372.4412373975 0.240830142986 13093.7213569790 0.240830142986 13093.7213569801 0.240830142995 13093.7213572876 - 0.240830142986 13093.7213569749 + 0.240830142986 13093.7213569750 0.211242782845 11372.4412373975 0.235543755493 12734.6907411477 0.240830142986 13093.7213569802 diff --git a/mytest/jgbcol_101.sel b/mytest/jgbcol_101.sel index 1bde304a0..e876cd9d0 100644 --- a/mytest/jgbcol_101.sel +++ b/mytest/jgbcol_101.sel @@ -33,7 +33,7 @@ 0.136201623925 7887.3738221884 0.188802472697 10347.5536688896 0.181500814435 9906.0198029376 - 0.135896078107 7855.0194555076 + 0.135896078107 7855.0194555077 0.135896078108 7855.0194555398 0.136202534122 7887.4075047828 0.198608970563 10861.1072023574 @@ -62,7 +62,7 @@ 0.176511190408 9719.7688357859 0.135992338504 7869.6376596303 0.206229419920 11149.0103796161 - 0.188802472697 10347.5536688869 + 0.188802472697 10347.5536688870 0.181500814420 9906.0198013880 0.177393657319 9752.6169355401 0.156650327840 8751.0375654216 diff --git a/mytest/joe_101.sel b/mytest/joe_101.sel index 2e30bc7a1..08928115a 100644 --- a/mytest/joe_101.sel +++ b/mytest/joe_101.sel @@ -4,7 +4,7 @@ 0.222231064923 20687.8809922210 0.193860654434 75888.1917417902 0.256742563182 22163.7298650223 - 0.257547814029 22271.4383545399 + 0.257547814029 22271.4383545400 0.253736598615 22115.2282942497 0.235506782666 21303.0193697228 0.223974381196 20769.5461060677 diff --git a/mytest/kin_time_101.sel b/mytest/kin_time_101.sel index 7fb9a1378..f21d4b28e 100644 --- a/mytest/kin_time_101.sel +++ b/mytest/kin_time_101.sel @@ -2,6 +2,6 @@ 1.006616820822 84398.4790775142 1.006616820822 84398.4790775142 1.020101724460 83909.0650588608 - 1.020100607831 83909.0765459197 - 1.020101724577 83909.0650654999 + 1.020100607831 83909.0765459198 + 1.020101724577 83909.0650654998 1.020304464917 83907.3270589907 diff --git a/mytest/kinetic_rates.inc b/mytest/kinetic_rates.inc index 2be03d3cb..7b0a70b63 100644 --- a/mytest/kinetic_rates.inc +++ b/mytest/kinetic_rates.inc @@ -2,175 +2,175 @@ USE solution 1 EQUILIBRIUM_PHASES 1 - LiBr + LiCl Fix_pH -0 LiOH 10 USE kinetics 1 END USE solution 1 EQUILIBRIUM_PHASES 1 - LiBr + LiCl Fix_pH -5.0000e-01 LiOH 10 USE kinetics 1 END USE solution 1 EQUILIBRIUM_PHASES 1 - LiBr + LiCl Fix_pH -1 LiOH 10 USE kinetics 1 END USE solution 1 EQUILIBRIUM_PHASES 1 - LiBr + LiCl Fix_pH -1.5000e+00 LiOH 10 USE kinetics 1 END USE solution 1 EQUILIBRIUM_PHASES 1 - LiBr + LiCl Fix_pH -2 LiOH 10 USE kinetics 1 END USE solution 1 EQUILIBRIUM_PHASES 1 - LiBr + LiCl Fix_pH -2.5000e+00 LiOH 10 USE kinetics 1 END USE solution 1 EQUILIBRIUM_PHASES 1 - LiBr + LiCl Fix_pH -3 LiOH 10 USE kinetics 1 END USE solution 1 EQUILIBRIUM_PHASES 1 - LiBr + LiCl Fix_pH -3.5000e+00 LiOH 10 USE kinetics 1 END USE solution 1 EQUILIBRIUM_PHASES 1 - LiBr + LiCl Fix_pH -4 LiOH 10 USE kinetics 1 END USE solution 1 EQUILIBRIUM_PHASES 1 - LiBr + LiCl Fix_pH -4.5000e+00 LiOH 10 USE kinetics 1 END USE solution 1 EQUILIBRIUM_PHASES 1 - LiBr + LiCl Fix_pH -5 LiOH 10 USE kinetics 1 END USE solution 1 EQUILIBRIUM_PHASES 1 - LiBr + LiCl Fix_pH -5.5000e+00 LiOH 10 USE kinetics 1 END USE solution 1 EQUILIBRIUM_PHASES 1 - LiBr + LiCl Fix_pH -6 LiOH 10 USE kinetics 1 END USE solution 1 EQUILIBRIUM_PHASES 1 - LiBr + LiCl Fix_pH -6.5000e+00 LiOH 10 USE kinetics 1 END USE solution 1 EQUILIBRIUM_PHASES 1 - LiBr + LiCl Fix_pH -7 LiOH 10 USE kinetics 1 END USE solution 1 EQUILIBRIUM_PHASES 1 - LiBr + LiCl Fix_pH -7.5000e+00 LiOH 10 USE kinetics 1 END USE solution 1 EQUILIBRIUM_PHASES 1 - LiBr + LiCl Fix_pH -8 LiOH 10 USE kinetics 1 END USE solution 1 EQUILIBRIUM_PHASES 1 - LiBr + LiCl Fix_pH -8.5000e+00 LiOH 10 USE kinetics 1 END USE solution 1 EQUILIBRIUM_PHASES 1 - LiBr + LiCl Fix_pH -9 LiOH 10 USE kinetics 1 END USE solution 1 EQUILIBRIUM_PHASES 1 - LiBr + LiCl Fix_pH -9.5000e+00 LiOH 10 USE kinetics 1 END USE solution 1 EQUILIBRIUM_PHASES 1 - LiBr + LiCl Fix_pH -10 LiOH 10 USE kinetics 1 END USE solution 1 EQUILIBRIUM_PHASES 1 - LiBr + LiCl Fix_pH -1.0500e+01 LiOH 10 USE kinetics 1 END USE solution 1 EQUILIBRIUM_PHASES 1 - LiBr + LiCl Fix_pH -11 LiOH 10 USE kinetics 1 END USE solution 1 EQUILIBRIUM_PHASES 1 - LiBr + LiCl Fix_pH -1.1500e+01 LiOH 10 USE kinetics 1 END USE solution 1 EQUILIBRIUM_PHASES 1 - LiBr + LiCl Fix_pH -12 LiOH 10 USE kinetics 1 END USE solution 1 EQUILIBRIUM_PHASES 1 - LiBr + LiCl Fix_pH -1.2500e+01 LiOH 10 USE kinetics 1 END USE solution 1 EQUILIBRIUM_PHASES 1 - LiBr + LiCl Fix_pH -13 LiOH 10 USE kinetics 1 END USE solution 1 EQUILIBRIUM_PHASES 1 - LiBr + LiCl Fix_pH -1.3500e+01 LiOH 10 USE kinetics 1 END USE solution 1 EQUILIBRIUM_PHASES 1 - LiBr + LiCl Fix_pH -14 LiOH 10 USE kinetics 1 END diff --git a/mytest/kinetic_rates_101.sel b/mytest/kinetic_rates_101.sel index 97b1d84b6..15fc07e5a 100644 --- a/mytest/kinetic_rates_101.sel +++ b/mytest/kinetic_rates_101.sel @@ -1,7 +1,7 @@ Mu SC 0.000000100661 0.0546997340 1.360612168980 475717.8607569690 - 0.410098469489 159070.2104842645 + 0.410098469489 159070.2104842646 0.122379599295 49318.4765881620 0.036497908574 14982.5910770519 0.010985261082 4562.7481727114 @@ -28,7 +28,7 @@ 0.038583779194 8327.9883799138 0.136622805272 27658.3318684402 0.497107457053 90406.0365935843 - 1.763786311989 270844.3653372920 + 1.763786311989 270844.3653372923 1.360612168532 475717.8608065663 0.410098469224 159070.2105085291 0.122379599138 49318.4766001133 @@ -56,8 +56,8 @@ 0.011308622482 2533.5480536012 0.038583757519 8327.9874963815 0.136622746703 27658.3299671486 - 0.497107317999 90406.0337093086 - 1.763786035172 270844.3649748481 + 0.497107317999 90406.0337093087 + 1.763786035172 270844.3649748482 1.360612168860 475717.8607703280 0.410098469481 159070.2104850028 0.122379599340 49318.4765847635 @@ -86,7 +86,7 @@ 0.038583758429 8327.9875335549 0.136622748493 27658.3300259069 0.497107320996 90406.0337726421 - 1.763786039499 270844.3649824787 + 1.763786039499 270844.3649824788 0.000000100645 0.0546913855 0.000000100645 0.0546913855 0.000000100645 0.0546913855 diff --git a/mytest/kinetic_rates_plus_101.sel b/mytest/kinetic_rates_plus_101.sel index 29599b040..88d462ae6 100644 --- a/mytest/kinetic_rates_plus_101.sel +++ b/mytest/kinetic_rates_plus_101.sel @@ -59,8 +59,8 @@ 0.497107318241 90406.0337144223 1.763786035515 270844.3649754958 1.360612170985 475717.8605353117 - 0.410098470589 159070.2103835304 - 0.122379599901 49318.4765420849 + 0.410098470589 159070.2103835305 + 0.122379599901 49318.4765420850 0.036497908906 14982.5910546686 0.010985261265 4562.7481609470 0.003351280693 1403.7736615678 @@ -85,8 +85,8 @@ 0.011308622606 2533.5480594480 0.038583757740 8327.9875054147 0.136622747131 27658.3299811332 - 0.497107318730 90406.0337247506 - 1.763786036215 270844.3649768168 + 0.497107318730 90406.0337247507 + 1.763786036215 270844.3649768169 1.360612168860 475717.8607703280 0.410098469481 159070.2104850028 0.122379599340 49318.4765847635 @@ -115,7 +115,7 @@ 0.038583758429 8327.9875335549 0.136622748493 27658.3300259069 0.497107320996 90406.0337726421 - 1.763786039499 270844.3649824787 + 1.763786039499 270844.3649824788 0.000000100645 0.0546913855 0.000000100645 0.0546913855 0.000000100645 0.0546913855 diff --git a/mytest/local_min_pz_102.sel b/mytest/local_min_pz_102.sel index 30a6905c8..018752662 100644 --- a/mytest/local_min_pz_102.sel +++ b/mytest/local_min_pz_102.sel @@ -1,3 +1,3 @@ Mu SC - 0.722276588069 52653.9747624101 + 0.722276588069 52653.9747624100 13.278319922601 118873.4958974117 diff --git a/mytest/membrane.out b/mytest/membrane.out index 2cb8ac9ef..c4d728198 100644 --- a/mytest/membrane.out +++ b/mytest/membrane.out @@ -14,7 +14,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES - CALCULATE_VALUES + MEAN_GAMMAS RATES END ------------------------------------ @@ -342,9 +342,9 @@ Su pH = 7.000 Charge balance pe = -3.375 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 122 + Specific Conductance (µS/cm, 25°C) = 0 Density (g/cm³) = 0.99708 - Volume (L) = 0.02006 + Volume (L) = 1.00263 Viscosity (mPa s) = 0.89026 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.000e-03 diff --git a/mytest/membrane_101.sel b/mytest/membrane_101.sel index d37dddb5d..6a43f4454 100644 --- a/mytest/membrane_101.sel +++ b/mytest/membrane_101.sel @@ -3,92 +3,92 @@ 0.001000104163 122.9171097518 0.001000104163 122.9171097518 0.001000104171 0.0492015601 - 0.001000106333 122.9169266373 + 0.001000106333 0.0492027782 0.500000143005 46282.9136165625 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 0.001000104171 122.9171097420 0.500000143145 46282.9136305663 - 0.431501605399 40586.1933457378 - 0.303171795011 29522.1223662587 - 0.198867161974 20078.1169412187 - 0.124065444261 12973.9595825164 - 0.075380576447 8139.4062738560 - 0.045461463500 5047.1860294252 - 0.027436266159 3118.3437306606 - 0.016539333567 1917.1069905288 - 0.009886044604 1164.9017234458 - 0.005801934110 693.1435891173 - 0.003297537493 398.5385711688 - 0.001790232947 218.4692949740 - 0.001155208584 141.7415223156 - 0.001018494175 125.1283493050 - 0.001001882793 123.1061170496 - 0.001000375358 122.9221276860 - 0.001000251389 122.9069241554 - 0.001000241790 122.9057388353 - 0.001000241084 122.9056471327 - 0.001000241033 122.9056385335 + 0.431501605399 34417.5680523557 + 0.303171795011 24196.7173675447 + 0.198867161974 15659.4668684802 + 0.124065444261 9432.9537450425 + 0.075380576447 5375.4657811881 + 0.045461463500 2930.7270026887 + 0.027436266159 1525.2313974147 + 0.016539333567 743.0241890257 + 0.009886044604 325.4512216327 + 0.005801934110 118.9348512891 + 0.003297537493 30.7908610417 + 0.001790232947 3.6009639589 + 0.001155208584 0.2321059094 + 0.001018494175 0.0620604925 + 0.001001882793 0.0503483385 + 0.001000375358 0.0493657072 + 0.001000251389 0.0492854490 + 0.001000241790 0.0492792351 + 0.001000241084 0.0492787762 + 0.001000241033 0.0492787428 0.001000104171 122.9171097580 0.500000143145 46282.9136305663 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 - 0.001000106333 122.9169266373 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 + 0.001000106333 0.0492027782 0.001000104171 122.9171097420 0.500000143153 46282.9136313903 - 0.431553347534 40590.5482790468 - 0.303338755718 29536.8868929633 - 0.199151925080 20104.5686478746 - 0.124428218209 13009.2679962906 - 0.075760343631 8177.9694417846 - 0.045813839584 5084.3222652765 - 0.027743037691 3151.7205080704 - 0.016798405745 1946.0686055801 - 0.010101501071 1189.5485550618 - 0.005979944689 713.9086943240 - 0.003448202799 416.4074739129 - 0.001912437112 233.1648561427 - 0.001202928991 147.5199267451 - 0.001027368900 126.1868430033 - 0.001003029022 123.2217088995 - 0.001000598457 122.9248388112 - 0.001000380817 122.8981207090 - 0.001000362417 122.8958509574 - 0.001000360934 122.8956631121 - 0.001000360819 122.8956463211 + 0.431553347534 34421.6249779750 + 0.303338755718 24210.2232197439 + 0.199151925080 15683.0364209241 + 0.124428218209 9463.2664602911 + 0.075760343631 5406.9095734044 + 0.045813839584 2958.9516321880 + 0.027743037691 1548.2789908614 + 0.016798405745 760.5236481898 + 0.010101501071 337.7261797365 + 0.005979944689 126.6198938964 + 0.003448202799 34.7981384006 + 0.001912437112 4.8185100601 + 0.001202928991 0.3281261578 + 0.001027368900 0.0689957980 + 0.001003029022 0.0510942038 + 0.001000598457 0.0495004375 + 0.001000380817 0.0493593311 + 0.001000362417 0.0493474099 + 0.001000360934 0.0493464468 + 0.001000360819 0.0493463714 0.001000104171 122.9171097580 diff --git a/mytest/mgcl2mgso4_pz_101.sel b/mytest/mgcl2mgso4_pz_101.sel index 4825ac736..7196f718f 100644 --- a/mytest/mgcl2mgso4_pz_101.sel +++ b/mytest/mgcl2mgso4_pz_101.sel @@ -2,9 +2,9 @@ 0.000000100645 0.0546913894 7.196765837913 321036.2168700192 0.000000100645 0.0546913894 - 10.391177878083 223883.7334290550 + 10.391177878083 223883.7334290551 0.000000100645 0.0546913894 - 13.532107976085 138337.2049026870 + 13.532107976085 138337.2049026871 0.000000100645 0.0546913894 15.652183734817 96005.4052351355 0.000000100645 0.0546913894 @@ -14,17 +14,17 @@ 0.000000100645 0.0546913894 8.301419742058 268695.9792715049 0.000000100645 0.0546913894 - 11.487145253665 177284.9297333855 + 11.487145253665 177284.9297333856 0.000000100645 0.0546913894 - 14.049392336195 116080.9508672603 + 14.049392336195 116080.9508672604 0.000000100645 0.0546913894 13.803151016802 119113.8796068391 0.000000100645 0.0546913894 - 13.538358727537 121952.0168796283 + 13.538358727537 121952.0168796284 0.000000100645 0.0546913894 13.468093728958 120885.7151337296 0.000000100645 0.0546913894 - 9.540442538388 221170.2301665878 + 9.540442538388 221170.2301665879 0.000000100645 0.0546913894 12.788837541763 136390.2492139715 0.000000100645 0.0546913894 @@ -32,7 +32,7 @@ 0.000000100645 0.0546913894 13.760484198476 115533.2811856184 0.000000100645 0.0546913894 - 11.069146143196 176963.4386105651 + 11.069146143196 176963.4386105652 0.000000100645 0.0546913894 13.973255530993 112336.3771065354 0.000000100645 0.0546913894 @@ -40,11 +40,11 @@ 0.000000100645 0.0546913894 14.364092987709 111568.8228515128 0.000000100645 0.0546913894 - 14.364093171636 111568.8211065762 + 14.364093171636 111568.8211065763 0.000000100645 0.0546913894 - 14.364093130030 111568.8215038547 + 14.364093130030 111568.8215038548 0.000000100645 0.0546913894 - 14.364093048635 111568.8222660218 + 14.364093048635 111568.8222660219 0.000000100645 0.0546913894 13.351855013341 133452.7197385286 0.000000100645 0.0546913894 @@ -52,4 +52,4 @@ 0.000000100645 0.0546913894 14.364093206516 111568.8207852061 0.000000100645 0.0546913894 - 14.364093204135 111568.8208734193 + 14.364093204135 111568.8208734194 diff --git a/mytest/millero_101.sel b/mytest/millero_101.sel index 230c33e88..067888d29 100644 --- a/mytest/millero_101.sel +++ b/mytest/millero_101.sel @@ -1,5 +1,5 @@ Mu SC - 0.670775831990 52917.0412335308 + 0.670775831990 52917.0412335309 0.001791931197 124.6606919513 0.003373040073 253.5367806886 0.009069633334 670.7778323275 diff --git a/mytest/mmb2.out b/mytest/mmb2.out index 65218b5d0..4e61ebc78 100644 --- a/mytest/mmb2.out +++ b/mytest/mmb2.out @@ -14,7 +14,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES - CALCULATE_VALUES + MEAN_GAMMAS RATES END ------------------------------------ diff --git a/mytest/mmb2_101.sel b/mytest/mmb2_101.sel index 0f003b6a7..804f1d2e1 100644 --- a/mytest/mmb2_101.sel +++ b/mytest/mmb2_101.sel @@ -1,9 +1,9 @@ Mu SC 0.001003103411 123.1921082471 - 0.500000130782 46282.9124073092 + 0.500000130782 46282.9124073093 0.500000130791 46282.9124072550 - 0.500000130744 46282.9124034007 + 0.500000130744 17965.8379071247 0.001003103411 123.1921082470 - 0.500000130791 46282.9124072967 + 0.500000130791 17965.8379078169 0.001003103411 123.1921082472 - 0.002917573447 353.3159423851 + 0.002917573447 0.0353435205 diff --git a/mytest/mmb2_pitzer_101.sel b/mytest/mmb2_pitzer_101.sel index 5f04391c2..8abbdd2ce 100644 --- a/mytest/mmb2_pitzer_101.sel +++ b/mytest/mmb2_pitzer_101.sel @@ -1,11 +1,11 @@ Mu SC 0.001003103575 123.1921080945 0.500000121138 46282.9079252109 - 0.500000121135 17965.8360364250 - 0.500000121135 46282.9079252283 + 0.500000121135 17965.8360364251 + 0.500000121135 17965.8360364251 0.001003103576 123.1921080933 - 0.500000121135 46282.9079252283 + 0.500000121135 17965.8360364251 0.001003103576 123.1921080933 - 0.002913986299 352.8890703525 + 0.002913986299 0.0353008042 0.002913986299 352.8890703525 0.002913986299 352.8890703525 diff --git a/mytest/mu_101.sel b/mytest/mu_101.sel index 763b124e0..05ac13a57 100644 --- a/mytest/mu_101.sel +++ b/mytest/mu_101.sel @@ -1,7 +1,7 @@ Mu SC - 1.370970505103 72413.4244042407 + 1.370970505103 72413.4244042408 3.077100346054 134272.4271636884 - 0.347367538417 22066.8659632354 + 0.347367538417 22066.8659632355 0.845779026251 27379.5868016989 - 2.356971592564 57149.7950780322 + 2.356971592564 57149.7950780321 0.165661045718 7244.2481266880 diff --git a/mytest/np.testmp_101.sel b/mytest/np.testmp_101.sel index bb1198214..28e0d7598 100644 --- a/mytest/np.testmp_101.sel +++ b/mytest/np.testmp_101.sel @@ -2,7 +2,7 @@ 0.000485529673 38.1121234773 0.001316661388 97.4741927408 0.019880553452 1725.3386177522 - 6.719799723054 215797.0727436599 + 6.719799723054 215797.0727436601 0.004898166098 263.7941925811 0.006635251152 503.1105206430 0.005845698104 358.5017160377 diff --git a/mytest/opa_col2_101.sel b/mytest/opa_col2_101.sel index 174da502c..90cdca6c0 100644 --- a/mytest/opa_col2_101.sel +++ b/mytest/opa_col2_101.sel @@ -11,10 +11,10 @@ 0.363222775070 30194.8218577479 0.363222765758 30194.8201577537 0.363222756880 30194.8186747836 - 0.363222748727 30194.8173708427 + 0.363222748727 30194.8173708428 0.363222741111 30194.8162126014 0.363222733931 30194.8151753815 - 0.363222727121 30194.8142396843 + 0.363222727121 30194.8142396844 0.363222720635 30194.8133898576 0.363222715242 30194.8126378088 0.363222709954 30194.8119444026 @@ -30,8 +30,8 @@ 0.363222665318 30194.8070438088 0.363222661722 30194.8066881387 0.363222658271 30194.8063488854 - 0.363222654962 30194.8060219761 - 0.363222651790 30194.8057115963 + 0.363222654962 30194.8060219762 + 0.363222651790 30194.8057115962 0.363222648754 30194.8054143720 0.363222645851 30194.8051295020 0.363222643059 30194.8048553553 @@ -39,7 +39,7 @@ 0.363222637797 30194.8043426684 0.363222635345 30194.8041003761 0.363222633005 30194.8038667856 - 0.363222630775 30194.8036416232 + 0.363222630775 30194.8036416233 0.363222628666 30194.8034251256 0.363222626669 30194.8032167324 0.363222624783 30194.8030161995 diff --git a/mytest/opa_col3.out b/mytest/opa_col3.out index 5e5c41d92..29be319fa 100644 --- a/mytest/opa_col3.out +++ b/mytest/opa_col3.out @@ -14,7 +14,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES - CALCULATE_VALUES + MEAN_GAMMAS RATES END ------------------------------------ @@ -115,58 +115,58 @@ Initial solution 0. pH = 7.090 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 30189 - Density (g/cm³) = 1.01109 - Volume (L) = 0.80631 - Viscosity (mPa s) = 0.92720 + Specific Conductance (µS/cm, 25°C) = 30194 + Density (g/cm³) = 1.01108 + Volume (L) = 0.80632 + Viscosity (mPa s) = 0.92731 Activity of water = 0.990 - Ionic strength (mol/kgw) = 3.630e-01 + Ionic strength (mol/kgw) = 3.632e-01 Mass of water (kg) = 8.000e-01 - Total carbon (mol/kg) = 2.732e-03 - Total CO2 (mol/kg) = 2.732e-03 + Total carbon (mol/kg) = 2.744e-03 + Total CO2 (mol/kg) = 2.744e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = -1.811e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Electrical balance (eq) = 2.099e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 8 Total H = 8.881192e+01 - Total O = 4.445165e+01 + Total O = 4.445167e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.872e-07 1.233e-07 -6.728 -6.909 -0.182 -3.17 + OH- 1.873e-07 1.233e-07 -6.728 -6.909 -0.182 -3.17 H+ 1.048e-07 8.128e-08 -6.980 -7.090 -0.110 0.00 H2O 5.551e+01 9.899e-01 1.744 -0.004 0.000 18.07 -C(4) 2.732e-03 - HCO3- 1.999e-03 1.420e-03 -2.699 -2.848 -0.149 25.45 - CO2 2.481e-04 2.622e-04 -3.605 -3.581 0.024 34.43 - NaHCO3 1.774e-04 2.097e-04 -3.751 -3.678 0.073 31.73 - CaHCO3+ 1.690e-04 1.223e-04 -3.772 -3.913 -0.140 9.92 - MgHCO3+ 1.186e-04 7.988e-05 -3.926 -4.098 -0.172 5.77 - CaCO3 8.545e-06 9.290e-06 -5.068 -5.032 0.036 -14.60 - SrHCO3+ 3.957e-06 2.811e-06 -5.403 -5.551 -0.149 (0) - MgCO3 3.457e-06 3.759e-06 -5.461 -5.425 0.036 -17.09 - CO3-2 3.219e-06 8.195e-07 -5.492 -6.086 -0.594 -1.53 - KHCO3 6.366e-07 6.416e-07 -6.196 -6.193 0.003 41.03 - SrCO3 6.225e-08 6.767e-08 -7.206 -7.170 0.036 -14.13 - (CO2)2 1.161e-09 1.262e-09 -8.935 -8.899 0.036 68.87 +C(4) 2.744e-03 + HCO3- 2.098e-03 1.490e-03 -2.678 -2.827 -0.149 25.45 + CO2 2.604e-04 2.751e-04 -3.584 -3.560 0.024 34.43 + NaHCO3 1.861e-04 2.200e-04 -3.730 -3.658 0.073 31.73 + MgHCO3+ 1.244e-04 8.380e-05 -3.905 -4.077 -0.172 5.77 + CaHCO3+ 5.385e-05 3.897e-05 -4.269 -4.409 -0.140 122.88 + CaCO3 9.006e-06 9.791e-06 -5.045 -5.009 0.036 -14.60 + SrHCO3+ 4.150e-06 2.948e-06 -5.382 -5.530 -0.149 (0) + MgCO3 3.627e-06 3.943e-06 -5.441 -5.404 0.036 -17.09 + CO3-2 3.378e-06 8.599e-07 -5.471 -6.066 -0.594 -1.53 + KHCO3 6.679e-07 6.732e-07 -6.175 -6.172 0.003 41.03 + SrCO3 6.528e-08 7.098e-08 -7.185 -7.149 0.036 -14.13 + (CO2)2 1.278e-09 1.390e-09 -8.893 -8.857 0.036 68.87 Ca 2.590e-02 - Ca+2 2.439e-02 6.749e-03 -1.613 -2.171 -0.558 -16.98 - CaSO4 1.337e-03 1.454e-03 -2.874 -2.838 0.036 7.50 - CaHCO3+ 1.690e-04 1.223e-04 -3.772 -3.913 -0.140 9.92 - CaCO3 8.545e-06 9.290e-06 -5.068 -5.032 0.036 -14.60 - CaOH+ 1.867e-08 1.364e-08 -7.729 -7.865 -0.136 (0) - CaHSO4+ 1.063e-09 7.766e-10 -8.974 -9.110 -0.136 (0) + Ca+2 2.450e-02 6.778e-03 -1.611 -2.169 -0.558 -16.98 + CaSO4 1.342e-03 1.459e-03 -2.872 -2.836 0.036 7.50 + CaHCO3+ 5.385e-05 3.897e-05 -4.269 -4.409 -0.140 122.88 + CaCO3 9.006e-06 9.791e-06 -5.045 -5.009 0.036 -14.60 + CaOH+ 1.875e-08 1.370e-08 -7.727 -7.863 -0.136 (0) + CaHSO4+ 1.067e-09 7.796e-10 -8.972 -9.108 -0.136 (0) Cl 3.000e-01 Cl- 3.000e-01 2.016e-01 -0.523 -0.695 -0.173 18.60 - HCl 3.955e-09 5.645e-09 -8.403 -8.248 0.155 (0) + HCl 3.954e-09 5.645e-09 -8.403 -8.248 0.155 (0) Cl_tr 1.000e-06 Cl_tr- 1.000e-06 1.000e-06 -6.000 -6.000 -0.000 (0) Cs 1.000e-06 Cs+ 1.000e-06 1.000e-06 -6.000 -6.000 -0.000 (0) -H(0) 8.605e-26 +H(0) 8.604e-26 H2 4.302e-26 4.677e-26 -25.366 -25.330 0.036 28.61 Hto 1.000e-06 Hto 1.000e-06 1.000e-06 -6.000 -6.000 0.000 (0) @@ -174,62 +174,62 @@ I 1.000e-06 I- 1.000e-06 1.000e-06 -6.000 -6.000 -0.000 (0) K 1.540e-03 K+ 1.517e-03 1.011e-03 -2.819 -2.995 -0.176 9.47 - KSO4- 2.238e-05 1.864e-05 -4.650 -4.730 -0.080 13.44 - KHCO3 6.366e-07 6.416e-07 -6.196 -6.193 0.003 41.03 + KSO4- 2.237e-05 1.863e-05 -4.650 -4.730 -0.080 13.44 + KHCO3 6.679e-07 6.732e-07 -6.175 -6.172 0.003 41.03 Mg 1.720e-02 - Mg+2 1.577e-02 4.807e-03 -1.802 -2.318 -0.516 -20.70 - MgSO4 1.290e-03 1.524e-03 -2.890 -2.817 0.073 -7.92 - MgHCO3+ 1.186e-04 7.988e-05 -3.926 -4.098 -0.172 5.77 - Mg(SO4)2-2 1.915e-05 6.081e-06 -4.718 -5.216 -0.498 28.46 - MgCO3 3.457e-06 3.759e-06 -5.461 -5.425 0.036 -17.09 - MgOH+ 2.897e-07 2.126e-07 -6.538 -6.673 -0.134 (0) + Mg+2 1.576e-02 4.805e-03 -1.802 -2.318 -0.516 -20.70 + MgSO4 1.288e-03 1.523e-03 -2.890 -2.817 0.073 -7.92 + MgHCO3+ 1.244e-04 8.380e-05 -3.905 -4.077 -0.172 5.77 + Mg(SO4)2-2 1.913e-05 6.073e-06 -4.718 -5.217 -0.498 28.46 + MgCO3 3.627e-06 3.943e-06 -5.441 -5.404 0.036 -17.09 + MgOH+ 2.896e-07 2.125e-07 -6.538 -6.673 -0.134 (0) Na 2.390e-01 Na+ 2.341e-01 1.695e-01 -0.631 -0.771 -0.140 -0.75 - NaSO4- 4.690e-03 3.342e-03 -2.329 -2.476 -0.147 3.25 - NaHCO3 1.774e-04 2.097e-04 -3.751 -3.678 0.073 31.73 + NaSO4- 4.688e-03 3.340e-03 -2.329 -2.476 -0.147 3.26 + NaHCO3 1.861e-04 2.200e-04 -3.730 -3.658 0.073 31.73 NaOH 1.922e-18 2.090e-18 -17.716 -17.680 0.036 (0) Nat 1.000e-06 Nat+ 1.000e-06 1.000e-06 -6.000 -6.000 -0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -41.765 -41.729 0.036 30.40 S(6) 1.260e-02 - SO4-2 5.194e-03 1.211e-03 -2.284 -2.917 -0.632 32.54 - NaSO4- 4.690e-03 3.342e-03 -2.329 -2.476 -0.147 3.25 - CaSO4 1.337e-03 1.454e-03 -2.874 -2.838 0.036 7.50 - MgSO4 1.290e-03 1.524e-03 -2.890 -2.817 0.073 -7.92 - SrSO4 2.810e-05 3.055e-05 -4.551 -4.515 0.036 24.24 - KSO4- 2.238e-05 1.864e-05 -4.650 -4.730 -0.080 13.44 - Mg(SO4)2-2 1.915e-05 6.081e-06 -4.718 -5.216 -0.498 28.46 - HSO4- 1.310e-08 9.572e-09 -7.883 -8.019 -0.136 40.78 - CaHSO4+ 1.063e-09 7.766e-10 -8.974 -9.110 -0.136 (0) + SO4-2 5.193e-03 1.211e-03 -2.285 -2.917 -0.632 32.55 + NaSO4- 4.688e-03 3.340e-03 -2.329 -2.476 -0.147 3.26 + CaSO4 1.342e-03 1.459e-03 -2.872 -2.836 0.036 7.50 + MgSO4 1.288e-03 1.523e-03 -2.890 -2.817 0.073 -7.92 + SrSO4 2.807e-05 3.052e-05 -4.552 -4.515 0.036 24.24 + KSO4- 2.237e-05 1.863e-05 -4.650 -4.730 -0.080 13.44 + Mg(SO4)2-2 1.913e-05 6.073e-06 -4.718 -5.217 -0.498 28.46 + HSO4- 1.309e-08 9.567e-09 -7.883 -8.019 -0.136 40.78 + CaHSO4+ 1.067e-09 7.796e-10 -8.972 -9.108 -0.136 (0) Sr 5.000e-04 - Sr+2 4.679e-04 1.294e-04 -3.330 -3.888 -0.558 -16.76 - SrSO4 2.810e-05 3.055e-05 -4.551 -4.515 0.036 24.24 - SrHCO3+ 3.957e-06 2.811e-06 -5.403 -5.551 -0.149 (0) - SrCO3 6.225e-08 6.767e-08 -7.206 -7.170 0.036 -14.13 - SrOH+ 1.153e-10 8.080e-11 -9.938 -10.093 -0.154 (0) + Sr+2 4.677e-04 1.293e-04 -3.330 -3.888 -0.558 -16.76 + SrSO4 2.807e-05 3.052e-05 -4.552 -4.515 0.036 24.24 + SrHCO3+ 4.150e-06 2.948e-06 -5.382 -5.530 -0.149 (0) + SrCO3 6.528e-08 7.098e-08 -7.185 -7.149 0.036 -14.13 + SrOH+ 1.153e-10 8.077e-11 -9.938 -10.093 -0.154 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -0.81 -5.09 -4.28 CaSO4 - Aragonite 0.08 -8.26 -8.34 CaCO3 + Aragonite 0.10 -8.23 -8.34 CaCO3 Arcanite -7.03 -8.91 -1.88 K2SO4 - Calcite 0.22 -8.26 -8.48 CaCO3 - Celestite -0.15 -6.80 -6.66 SrSO4 - CO2(g) -2.11 -3.58 -1.47 CO2 - Dolomite 0.42 -16.66 -17.08 CaMg(CO3)2 + Calcite 0.25 -8.23 -8.48 CaCO3 + Celestite -0.15 -6.81 -6.66 SrSO4 + CO2(g) -2.09 -3.56 -1.47 CO2 + Dolomite 0.47 -16.62 -17.08 CaMg(CO3)2 Epsomite -3.53 -5.27 -1.74 MgSO4:7H2O - Gypsum -0.51 -5.10 -4.58 CaSO4:2H2O + Gypsum -0.51 -5.09 -4.58 CaSO4:2H2O H2(g) -22.23 -25.33 -3.10 H2 H2O(g) -1.51 -0.00 1.50 H2O Halite -3.04 -1.47 1.57 NaCl - Hexahydrite -3.69 -5.26 -1.57 MgSO4:6H2O + Hexahydrite -3.70 -5.26 -1.57 MgSO4:6H2O Kieserite -4.08 -5.24 -1.16 MgSO4:H2O Mirabilite -3.26 -4.50 -1.24 Na2SO4:10H2O O2(g) -38.84 -41.73 -2.89 O2 - Strontianite -0.70 -9.97 -9.27 SrCO3 + Strontianite -0.68 -9.95 -9.27 SrCO3 Sylvite -4.59 -3.69 0.90 KCl Thenardite -4.16 -4.46 -0.30 Na2SO4 @@ -255,20 +255,20 @@ Initial solution 4. pH = 7.090 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 30189 - Density (g/cm³) = 1.01109 + Specific Conductance (µS/cm, 25°C) = 30194 + Density (g/cm³) = 1.01108 Volume (L) = 0.02580 - Viscosity (mPa s) = 0.92720 + Viscosity (mPa s) = 0.92731 Activity of water = 0.990 - Ionic strength (mol/kgw) = 3.630e-01 + Ionic strength (mol/kgw) = 3.632e-01 Mass of water (kg) = 2.560e-02 - Total carbon (mol/kg) = 2.732e-03 - Total CO2 (mol/kg) = 2.732e-03 + Total carbon (mol/kg) = 2.744e-03 + Total CO2 (mol/kg) = 2.744e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = -5.805e-16 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Electrical balance (eq) = 6.704e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 8 (16 overall) - Total H = 2.841982e+00 + Total H = 2.841981e+00 Total O = 1.422453e+00 ----------------------------Distribution of species---------------------------- @@ -276,90 +276,90 @@ Initial solution 4. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.872e-07 1.233e-07 -6.728 -6.909 -0.182 -3.17 + OH- 1.873e-07 1.233e-07 -6.728 -6.909 -0.182 -3.17 H+ 1.048e-07 8.128e-08 -6.980 -7.090 -0.110 0.00 H2O 5.551e+01 9.899e-01 1.744 -0.004 0.000 18.07 -C(4) 2.732e-03 - HCO3- 1.999e-03 1.420e-03 -2.699 -2.848 -0.149 25.45 - CO2 2.481e-04 2.622e-04 -3.605 -3.581 0.024 34.43 - NaHCO3 1.774e-04 2.097e-04 -3.751 -3.678 0.073 31.73 - CaHCO3+ 1.690e-04 1.223e-04 -3.772 -3.913 -0.140 9.92 - MgHCO3+ 1.186e-04 7.988e-05 -3.926 -4.098 -0.172 5.77 - CaCO3 8.545e-06 9.290e-06 -5.068 -5.032 0.036 -14.60 - SrHCO3+ 3.957e-06 2.811e-06 -5.403 -5.551 -0.149 (0) - MgCO3 3.457e-06 3.759e-06 -5.461 -5.425 0.036 -17.09 - CO3-2 3.219e-06 8.195e-07 -5.492 -6.086 -0.594 -1.53 - KHCO3 6.366e-07 6.416e-07 -6.196 -6.193 0.003 41.03 - SrCO3 6.225e-08 6.767e-08 -7.206 -7.170 0.036 -14.13 - (CO2)2 1.161e-09 1.262e-09 -8.935 -8.899 0.036 68.87 +C(4) 2.744e-03 + HCO3- 2.098e-03 1.490e-03 -2.678 -2.827 -0.149 25.45 + CO2 2.604e-04 2.751e-04 -3.584 -3.560 0.024 34.43 + NaHCO3 1.861e-04 2.200e-04 -3.730 -3.658 0.073 31.73 + MgHCO3+ 1.244e-04 8.380e-05 -3.905 -4.077 -0.172 5.77 + CaHCO3+ 5.385e-05 3.897e-05 -4.269 -4.409 -0.140 122.88 + CaCO3 9.006e-06 9.791e-06 -5.045 -5.009 0.036 -14.60 + SrHCO3+ 4.150e-06 2.948e-06 -5.382 -5.530 -0.149 (0) + MgCO3 3.627e-06 3.943e-06 -5.441 -5.404 0.036 -17.09 + CO3-2 3.378e-06 8.599e-07 -5.471 -6.066 -0.594 -1.53 + KHCO3 6.679e-07 6.732e-07 -6.175 -6.172 0.003 41.03 + SrCO3 6.529e-08 7.098e-08 -7.185 -7.149 0.036 -14.13 + (CO2)2 1.278e-09 1.390e-09 -8.893 -8.857 0.036 68.87 Ca 2.590e-02 - Ca+2 2.439e-02 6.749e-03 -1.613 -2.171 -0.558 -16.98 - CaSO4 1.337e-03 1.454e-03 -2.874 -2.838 0.036 7.50 - CaHCO3+ 1.690e-04 1.223e-04 -3.772 -3.913 -0.140 9.92 - CaCO3 8.545e-06 9.290e-06 -5.068 -5.032 0.036 -14.60 - CaOH+ 1.867e-08 1.364e-08 -7.729 -7.865 -0.136 (0) - CaHSO4+ 1.063e-09 7.766e-10 -8.974 -9.110 -0.136 (0) + Ca+2 2.450e-02 6.778e-03 -1.611 -2.169 -0.558 -16.98 + CaSO4 1.342e-03 1.459e-03 -2.872 -2.836 0.036 7.50 + CaHCO3+ 5.385e-05 3.897e-05 -4.269 -4.409 -0.140 122.88 + CaCO3 9.006e-06 9.791e-06 -5.045 -5.009 0.036 -14.60 + CaOH+ 1.875e-08 1.370e-08 -7.727 -7.863 -0.136 (0) + CaHSO4+ 1.067e-09 7.796e-10 -8.972 -9.108 -0.136 (0) Cl 3.000e-01 Cl- 3.000e-01 2.016e-01 -0.523 -0.695 -0.173 18.60 - HCl 3.955e-09 5.645e-09 -8.403 -8.248 0.155 (0) -H(0) 8.605e-26 + HCl 3.954e-09 5.645e-09 -8.403 -8.248 0.155 (0) +H(0) 8.604e-26 H2 4.302e-26 4.677e-26 -25.366 -25.330 0.036 28.61 K 1.540e-03 K+ 1.517e-03 1.011e-03 -2.819 -2.995 -0.176 9.47 - KSO4- 2.238e-05 1.864e-05 -4.650 -4.730 -0.080 13.44 - KHCO3 6.366e-07 6.416e-07 -6.196 -6.193 0.003 41.03 + KSO4- 2.237e-05 1.863e-05 -4.650 -4.730 -0.080 13.44 + KHCO3 6.679e-07 6.732e-07 -6.175 -6.172 0.003 41.03 Mg 1.720e-02 - Mg+2 1.577e-02 4.807e-03 -1.802 -2.318 -0.516 -20.70 - MgSO4 1.290e-03 1.524e-03 -2.890 -2.817 0.073 -7.92 - MgHCO3+ 1.186e-04 7.988e-05 -3.926 -4.098 -0.172 5.77 - Mg(SO4)2-2 1.915e-05 6.081e-06 -4.718 -5.216 -0.498 28.46 - MgCO3 3.457e-06 3.759e-06 -5.461 -5.425 0.036 -17.09 - MgOH+ 2.897e-07 2.126e-07 -6.538 -6.673 -0.134 (0) + Mg+2 1.576e-02 4.805e-03 -1.802 -2.318 -0.516 -20.70 + MgSO4 1.288e-03 1.523e-03 -2.890 -2.817 0.073 -7.92 + MgHCO3+ 1.244e-04 8.380e-05 -3.905 -4.077 -0.172 5.77 + Mg(SO4)2-2 1.913e-05 6.073e-06 -4.718 -5.217 -0.498 28.46 + MgCO3 3.627e-06 3.943e-06 -5.441 -5.404 0.036 -17.09 + MgOH+ 2.896e-07 2.125e-07 -6.538 -6.673 -0.134 (0) Na 2.390e-01 Na+ 2.341e-01 1.695e-01 -0.631 -0.771 -0.140 -0.75 - NaSO4- 4.690e-03 3.342e-03 -2.329 -2.476 -0.147 3.25 - NaHCO3 1.774e-04 2.097e-04 -3.751 -3.678 0.073 31.73 + NaSO4- 4.688e-03 3.340e-03 -2.329 -2.476 -0.147 3.26 + NaHCO3 1.861e-04 2.200e-04 -3.730 -3.658 0.073 31.73 NaOH 1.922e-18 2.090e-18 -17.716 -17.680 0.036 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -41.765 -41.729 0.036 30.40 S(6) 1.260e-02 - SO4-2 5.194e-03 1.211e-03 -2.284 -2.917 -0.632 32.54 - NaSO4- 4.690e-03 3.342e-03 -2.329 -2.476 -0.147 3.25 - CaSO4 1.337e-03 1.454e-03 -2.874 -2.838 0.036 7.50 - MgSO4 1.290e-03 1.524e-03 -2.890 -2.817 0.073 -7.92 - SrSO4 2.810e-05 3.055e-05 -4.551 -4.515 0.036 24.24 - KSO4- 2.238e-05 1.864e-05 -4.650 -4.730 -0.080 13.44 - Mg(SO4)2-2 1.915e-05 6.081e-06 -4.718 -5.216 -0.498 28.46 - HSO4- 1.310e-08 9.572e-09 -7.883 -8.019 -0.136 40.78 - CaHSO4+ 1.063e-09 7.766e-10 -8.974 -9.110 -0.136 (0) + SO4-2 5.193e-03 1.211e-03 -2.285 -2.917 -0.632 32.54 + NaSO4- 4.688e-03 3.340e-03 -2.329 -2.476 -0.147 3.26 + CaSO4 1.342e-03 1.459e-03 -2.872 -2.836 0.036 7.50 + MgSO4 1.288e-03 1.523e-03 -2.890 -2.817 0.073 -7.92 + SrSO4 2.807e-05 3.052e-05 -4.552 -4.515 0.036 24.24 + KSO4- 2.237e-05 1.863e-05 -4.650 -4.730 -0.080 13.44 + Mg(SO4)2-2 1.913e-05 6.073e-06 -4.718 -5.217 -0.498 28.46 + HSO4- 1.309e-08 9.567e-09 -7.883 -8.019 -0.136 40.78 + CaHSO4+ 1.067e-09 7.796e-10 -8.972 -9.108 -0.136 (0) Sr 5.000e-04 - Sr+2 4.679e-04 1.294e-04 -3.330 -3.888 -0.558 -16.76 - SrSO4 2.810e-05 3.055e-05 -4.551 -4.515 0.036 24.24 - SrHCO3+ 3.957e-06 2.811e-06 -5.403 -5.551 -0.149 (0) - SrCO3 6.225e-08 6.767e-08 -7.206 -7.170 0.036 -14.13 - SrOH+ 1.153e-10 8.081e-11 -9.938 -10.093 -0.154 (0) + Sr+2 4.677e-04 1.293e-04 -3.330 -3.888 -0.558 -16.76 + SrSO4 2.807e-05 3.052e-05 -4.552 -4.515 0.036 24.24 + SrHCO3+ 4.150e-06 2.948e-06 -5.382 -5.530 -0.149 (0) + SrCO3 6.529e-08 7.098e-08 -7.185 -7.149 0.036 -14.13 + SrOH+ 1.153e-10 8.077e-11 -9.938 -10.093 -0.154 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -0.81 -5.09 -4.28 CaSO4 - Aragonite 0.08 -8.26 -8.34 CaCO3 + Aragonite 0.10 -8.23 -8.34 CaCO3 Arcanite -7.03 -8.91 -1.88 K2SO4 - Calcite 0.22 -8.26 -8.48 CaCO3 - Celestite -0.15 -6.80 -6.66 SrSO4 - CO2(g) -2.11 -3.58 -1.47 CO2 - Dolomite 0.42 -16.66 -17.08 CaMg(CO3)2 + Calcite 0.25 -8.23 -8.48 CaCO3 + Celestite -0.15 -6.81 -6.66 SrSO4 + CO2(g) -2.09 -3.56 -1.47 CO2 + Dolomite 0.47 -16.62 -17.08 CaMg(CO3)2 Epsomite -3.53 -5.27 -1.74 MgSO4:7H2O - Gypsum -0.51 -5.10 -4.58 CaSO4:2H2O + Gypsum -0.51 -5.09 -4.58 CaSO4:2H2O H2(g) -22.23 -25.33 -3.10 H2 H2O(g) -1.51 -0.00 1.50 H2O Halite -3.04 -1.47 1.57 NaCl - Hexahydrite -3.69 -5.26 -1.57 MgSO4:6H2O + Hexahydrite -3.70 -5.26 -1.57 MgSO4:6H2O Kieserite -4.08 -5.24 -1.16 MgSO4:H2O Mirabilite -3.26 -4.50 -1.24 Na2SO4:10H2O O2(g) -38.84 -41.73 -2.89 O2 - Strontianite -0.70 -9.97 -9.27 SrCO3 + Strontianite -0.68 -9.95 -9.27 SrCO3 Sylvite -4.59 -3.69 0.90 KCl Thenardite -4.16 -4.46 -0.30 Na2SO4 @@ -403,11 +403,11 @@ X 1.200e-01 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - NaX 4.639e-02 4.639e-02 3.866e-01 -0.140 - CaX2 2.516e-02 5.033e-02 4.194e-01 -0.558 - MgX2 1.027e-02 2.053e-02 1.711e-01 -0.516 - KX 1.506e-03 1.506e-03 1.255e-02 -0.176 - SrX2 6.220e-04 1.244e-03 1.037e-02 -0.558 + NaX 4.633e-02 4.633e-02 3.861e-01 -0.140 + CaX2 2.522e-02 5.044e-02 4.203e-01 -0.558 + MgX2 1.024e-02 2.048e-02 1.707e-01 -0.516 + KX 1.505e-03 1.505e-03 1.254e-02 -0.176 + SrX2 6.204e-04 1.241e-03 1.034e-02 -0.558 ------------------------------------------------------ Beginning of initial surface-composition calculations. @@ -418,32 +418,32 @@ Surface 4. Diffuse Double Layer Surface-Complexation Model Su - 1.542e-10 Surface + diffuse layer charge, eq + 1.141e-11 Surface + diffuse layer charge, eq -8.000e-02 Surface charge, eq -7.719e-02 sigma, C/m² - -4.856e-02 psi, V + -4.855e-02 psi, V 1.890e+00 -F*psi/RT - 6.619e+00 exp(-F*psi/RT) + 6.617e+00 exp(-F*psi/RT) 1.000e+05 specific area, m²/g 1.000e+05 m² for 1.000e+00 g Water in diffuse layer: 1.000e-01 kg, 100.0% of total DDL-water. Total moles in diffuse layer (excluding water), Donnan calculation. - Donnan Layer potential, psi_DL = -2.077e-02 V. - Boltzmann factor, exp(-psi_DL * F / RT) = 2.244e+00 (= c_DL / c_free if z is +1). + Donnan Layer potential, psi_DL = -2.076e-02 V. + Boltzmann factor, exp(-psi_DL * F / RT) = 2.243e+00 (= c_DL / c_free if z is +1). Element Moles - C 1.9841e-04 - Ca 1.2455e-02 - Cl 1.3369e-02 - H 1.7243e-04 - K 3.4152e-04 - Mg 8.0991e-03 - Na 5.2773e-02 - O 2.8878e-03 - S 5.7934e-04 - Sr 2.3937e-04 + C 1.8051e-04 + Ca 1.2473e-02 + Cl 1.3376e-02 + H 1.5324e-04 + K 3.4135e-04 + Mg 8.0898e-03 + Na 5.2746e-02 + O 2.8348e-03 + S 5.7980e-04 + Sr 2.3909e-04 Su 8.000e-02 moles diff --git a/mytest/opa_col3_101.sel b/mytest/opa_col3_101.sel index c35b81013..ce9f26571 100644 --- a/mytest/opa_col3_101.sel +++ b/mytest/opa_col3_101.sel @@ -1,129 +1,129 @@ Mu SC - 0.363026688916 30189.2909513476 - 0.363024660368 30189.1389895595 - 0.363024660368 30189.1389895594 - 0.363024660368 30189.1389895594 - 0.363024660368 30189.1389895645 - 0.363026688697 30189.2909433827 - 0.363026790296 30189.2660405092 - 0.363026807669 30189.2570616438 - 0.363026798492 30189.2529439551 - 0.363026782673 30189.2504999992 - 0.363026766337 30189.2487530521 - 0.363026751162 30189.2473502241 - 0.363026736050 30189.2460936480 - 0.363026721902 30189.2449849033 - 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0.363026367782 30189.2227982723 + 0.363223855069 30194.8952968460 + 0.363223814511 30194.8849241562 + 0.363223803212 30194.8776794726 + 0.363223800390 30194.8720156970 + 0.363223800352 30194.8673962171 + 0.363223800968 30194.8635495227 + 0.363223801299 30194.8603019321 + 0.363223800995 30194.8575351046 + 0.363223799835 30194.8551482121 + 0.363223797950 30194.8530798245 + 0.363223795399 30194.8512970688 + 0.363223792301 30194.8497418693 + 0.363223788609 30194.8483693622 + 0.363223783879 30194.8471330320 + 0.363223778613 30194.8460224243 + 0.363223773328 30194.8450282632 + 0.363223768128 30194.8441324560 + 0.363223762558 30194.8433071512 + 0.363223756721 30194.8425440630 + 0.363223750690 30194.8418350515 + 0.363223744515 30194.8411726933 + 0.363223738242 30194.8405510485 + 0.363223731913 30194.8399651029 + 0.363223725559 30194.8394105404 + 0.363223719205 30194.8388836790 + 0.363223712871 30194.8383813315 + 0.363223706580 30194.8379011405 + 0.363223700349 30194.8374410844 + 0.363223694174 30194.8369983557 + 0.363223688063 30194.8365712619 + 0.363223682024 30194.8361584113 + 0.363223676061 30194.8357585483 + 0.363223670177 30194.8353705889 + 0.363223664375 30194.8349935768 + 0.363223658655 30194.8346266435 + 0.363223653018 30194.8342690196 + 0.363223647464 30194.8339200278 + 0.363223641991 30194.8335790431 + 0.363223636606 30194.8332460253 + 0.363223631300 30194.8329199417 + 0.363223626079 30194.8326008935 + 0.363223620936 30194.8322882032 + 0.363223615872 30194.8319816584 + 0.363223610883 30194.8316807898 + 0.363223605969 30194.8313854238 + 0.363223601126 30194.8310952930 + 0.363223596356 30194.8308102170 + 0.363223591651 30194.8305297405 + 0.363223587014 30194.8302539048 + 0.363223582442 30194.8299824421 + 0.363223577931 30194.8297151117 + 0.363223573484 30194.8294519859 + 0.363223569094 30194.8291925865 + 0.363223564764 30194.8289370764 + 0.363223560487 30194.8286850545 + 0.363223556267 30194.8284366286 + 0.363223552097 30194.8281914292 + 0.363223547958 30194.8279480340 + 0.363223543857 30194.8277070409 + 0.363223539784 30194.8274676279 + 0.363223535733 30194.8272294040 diff --git a/mytest/osmotic_101.sel b/mytest/osmotic_101.sel index 6c9397587..693d720ea 100644 --- a/mytest/osmotic_101.sel +++ b/mytest/osmotic_101.sel @@ -3,20 +3,20 @@ 0.100000125507 10609.0360223355 0.200000131568 20182.8324852522 0.300000135336 29241.1912833217 - 0.400000138094 37919.6848727687 + 0.400000138094 37919.6848727688 0.500000140285 46282.9145608557 0.600000142117 54368.2442886532 0.700000143701 62199.7904574322 0.800000145104 69794.3181362633 0.900000146368 77164.1506220643 1.000000147520 84318.7645644884 - 1.100000148580 91265.7330561984 - 1.200000149562 98011.3157747437 + 1.100000148580 91265.7330561985 + 1.200000149562 98011.3157747438 1.300000150476 104560.8443648017 - 1.400000151329 110918.9843732614 + 1.400000151329 110918.9843732615 1.500000152128 117089.9161523190 1.600000152878 123077.4644978106 - 1.700000153582 128885.1921146570 + 1.700000153582 128885.1921146571 1.800000154243 134516.4682245402 - 1.900000154865 139974.5193754475 - 2.000000155449 145262.4673098941 + 1.900000154865 139974.5193754476 + 2.000000155449 145262.4673098942 diff --git a/mytest/phreeqc.test_101.sel b/mytest/phreeqc.test_101.sel index c58a019a8..9f60b3284 100644 --- a/mytest/phreeqc.test_101.sel +++ b/mytest/phreeqc.test_101.sel @@ -1,10 +1,10 @@ Mu SC - 0.671096058174 52908.2617159767 + 0.671096058174 52908.2617159768 0.000000100661 0.0546997340 0.004825593442 307.7198457080 0.671118165638 52907.0955803233 0.207037755769 18328.8969851760 - 0.207294558112 18496.6413077781 + 0.207294558112 18496.6413077782 0.207123389834 18332.1324953561 0.000000100661 0.0546997340 0.000386037400 36.1765168178 @@ -73,7 +73,7 @@ 0.000022109064 3.9729901052 0.000022773162 4.0639738581 0.000023437384 4.1540012873 - 0.671228159633 52900.2518769031 - 0.671228159633 52900.2518769031 - 1.430973641074 86880.3367976828 - 2.139845238711 137118.7723701780 + 0.671228159633 52900.2518769032 + 0.671228159633 52900.2518769032 + 1.430973641074 86880.3367976829 + 2.139845238711 137118.7723701782 diff --git a/mytest/phrqpitz.tst_101.sel b/mytest/phrqpitz.tst_101.sel index f94768869..88a2d6987 100644 --- a/mytest/phrqpitz.tst_101.sel +++ b/mytest/phrqpitz.tst_101.sel @@ -1,30 +1,30 @@ Mu SC - 8.590228398682 197603.6676600068 + 8.590228398682 197603.6676600069 8.590235730666 197500.1712678899 - 8.590228398682 197603.6676600068 - 8.589566111936 197677.5880397743 + 8.590228398682 197603.6676600069 + 8.589566111936 197677.5880397744 8.590235730666 197500.1712678899 8.589565072691 197677.5893734627 0.000000100645 0.0546913898 - 17.631685962655 82975.0213449158 + 17.631685962655 82975.0213449159 0.000000100645 0.0546913898 7.896826750403 252024.9190626956 0.000000100645 0.0546913898 6.132053767211 140008.3059618879 - 6.129227619863 250788.9050902682 - 6.724229237525 645133.4339026124 + 6.129227619863 250788.9050902683 + 6.724229237525 645133.4339026128 7.877482760965 1124796.3835149643 - 12.089226305221 876551.7068463397 + 12.089226305221 876551.7068463400 0.000000100645 0.0546913898 0.005194305296 329.4153107039 0.000000100645 0.0546913898 6.134557673855 250513.8789957803 0.619053387284 55517.8971818281 1.845059039274 136566.1094674505 - 3.070764704979 191579.0483281256 + 3.070764704979 191579.0483281257 4.296325341966 226164.8424458098 - 5.521821911657 245324.7268908097 + 5.521821911657 245324.7268908098 0.722376494563 52662.2955162469 0.719440607120 52608.7336550185 - 2.492473611857 140266.3190862174 + 2.492473611857 140266.3190862175 7.309596614832 226882.4562731790 diff --git a/mytest/pitzalphas_101.sel b/mytest/pitzalphas_101.sel index e6d5143f4..aacad7d15 100644 --- a/mytest/pitzalphas_101.sel +++ b/mytest/pitzalphas_101.sel @@ -1,2 +1,2 @@ Mu SC - 8.590228411868 197603.6669354152 + 8.590228411868 197603.6669354153 diff --git a/mytest/pitzer_redef_101.sel b/mytest/pitzer_redef_101.sel index 7f3f3bdfb..69ce6abad 100644 --- a/mytest/pitzer_redef_101.sel +++ b/mytest/pitzer_redef_101.sel @@ -1,2 +1,2 @@ Mu SC - 5.809999714942 121002.9319032774 + 5.809999714942 121002.9319032775 diff --git a/mytest/ppdump_101.sel b/mytest/ppdump_101.sel index 06d4f1409..dfbce8c43 100644 --- a/mytest/ppdump_101.sel +++ b/mytest/ppdump_101.sel @@ -9,5 +9,5 @@ 0.041507548718 3617.1488597945 0.042596931268 3724.6843372200 0.041988701463 3695.8628906202 - 0.043443474363 3832.7696568461 + 0.043443474363 3832.7696568462 0.044816662088 3962.7215512139 diff --git a/mytest/pr_h2o_101.sel b/mytest/pr_h2o_101.sel index 41ca2893e..bb5dce90e 100644 --- a/mytest/pr_h2o_101.sel +++ b/mytest/pr_h2o_101.sel @@ -1,6 +1,6 @@ Mu SC 0.001562126497 210.6759474322 - 5.210645933068 359077.3104776585 + 5.210645933068 359077.3104776586 0.001562245143 292.7459002705 0.001562245704 292.8300222376 0.001562246267 292.9139005100 diff --git a/mytest/rate_parameters_101.sel b/mytest/rate_parameters_101.sel index 1b60a8a75..f5a71f757 100644 --- a/mytest/rate_parameters_101.sel +++ b/mytest/rate_parameters_101.sel @@ -1,7 +1,7 @@ Mu SC 0.000000100661 0.0546997340 1.360612168973 475717.8607577567 - 0.410098469485 159070.2104846458 + 0.410098469485 159070.2104846459 0.122379599293 49318.4765883482 0.036497908572 14982.5910771485 0.010985261081 4562.7481727657 @@ -27,8 +27,8 @@ 0.011308631154 2533.5484595863 0.038583778883 8327.9883672668 0.136622804433 27658.3318412264 - 0.497107455063 90406.0365523044 - 1.763786308027 270844.3653321050 + 0.497107455063 90406.0365523045 + 1.763786308027 270844.3653321048 1.360612168532 475717.8608065663 0.410098469224 159070.2105085291 0.122379599138 49318.4766001133 @@ -56,8 +56,8 @@ 0.011308622482 2533.5480536012 0.038583757519 8327.9874963815 0.136622746703 27658.3299671486 - 0.497107317999 90406.0337093086 - 1.763786035172 270844.3649748481 + 0.497107317999 90406.0337093087 + 1.763786035172 270844.3649748482 1.360612168860 475717.8607703280 0.410098469481 159070.2104850028 0.122379599340 49318.4765847635 @@ -86,7 +86,7 @@ 0.038583758429 8327.9875335549 0.136622748493 27658.3300259069 0.497107320996 90406.0337726421 - 1.763786039499 270844.3649824787 + 1.763786039499 270844.3649824788 0.000000100645 0.0546913855 0.000000100645 0.0546913855 0.000000100645 0.0546913855 diff --git a/mytest/rate_xmpls_101.sel b/mytest/rate_xmpls_101.sel index 9daa04873..6b726d1ad 100644 --- a/mytest/rate_xmpls_101.sel +++ b/mytest/rate_xmpls_101.sel @@ -59,8 +59,8 @@ 0.497107318241 90406.0337144223 1.763786035515 270844.3649754958 1.360612170985 475717.8605353117 - 0.410098470589 159070.2103835304 - 0.122379599901 49318.4765420849 + 0.410098470589 159070.2103835305 + 0.122379599901 49318.4765420850 0.036497908906 14982.5910546686 0.010985261265 4562.7481609470 0.003351280693 1403.7736615678 @@ -85,8 +85,8 @@ 0.011308622606 2533.5480594480 0.038583757740 8327.9875054147 0.136622747131 27658.3299811332 - 0.497107318730 90406.0337247506 - 1.763786036215 270844.3649768168 + 0.497107318730 90406.0337247507 + 1.763786036215 270844.3649768169 1.360612168860 475717.8607703280 0.410098469481 159070.2104850028 0.122379599340 49318.4765847635 @@ -115,7 +115,7 @@ 0.038583758429 8327.9875335549 0.136622748493 27658.3300259069 0.497107320996 90406.0337726421 - 1.763786039499 270844.3649824787 + 1.763786039499 270844.3649824788 0.000000100645 0.0546913855 0.000000100645 0.0546913855 0.000000100645 0.0546913855 diff --git a/mytest/rho_H3PO4_101.sel b/mytest/rho_H3PO4_101.sel index 0a043ba23..4ae2143d4 100644 --- a/mytest/rho_H3PO4_101.sel +++ b/mytest/rho_H3PO4_101.sel @@ -24,7 +24,7 @@ 0.025982961363 9442.8090532901 0.026672083305 9686.5571663927 0.027526408818 9988.2200195184 - 0.029022050008 10514.9265691972 + 0.029022050008 10514.9265691973 0.029825374128 10797.0758055198 0.030448265054 11015.4858346626 0.031839139780 11502.0105351985 @@ -32,7 +32,7 @@ 0.034491731369 12425.2955506592 0.035761350676 12865.0277328356 0.037009347414 13295.8604517998 - 0.038225984733 13714.4984768115 + 0.038225984733 13714.4984768116 0.039413668536 14121.8492037771 0.040574509042 14518.7092101825 0.041721175508 14909.4589199055 @@ -54,10 +54,10 @@ 0.055000872080 19337.4846273977 0.055936656071 19642.3816981527 0.056851886638 19939.6281958935 - 0.057764156047 20234.9665090049 + 0.057764156047 20234.9665090050 0.058665312247 20525.7718560497 0.059563978650 20814.8409165446 - 0.060444068989 21097.0250162139 + 0.060444068989 21097.0250162140 0.061322263957 21377.6975615915 0.061346295278 21385.3652569225 0.062190729661 21654.3663104464 @@ -75,7 +75,7 @@ 0.069699290412 24008.4077688180 0.070507273036 24257.5738349339 0.071308053446 24503.7069362147 - 0.072094779214 24744.7288719194 + 0.072094779214 24744.7288719195 0.072881819155 24985.0583968563 0.073669179508 25224.6925682085 0.074443103606 25459.4605241858 @@ -96,7 +96,7 @@ 0.110478160714 35483.2774392220 0.116779214795 37043.7832023775 0.122958131104 38516.2751862691 - 0.129040640957 39909.4957224781 + 0.129040640957 39909.4957224782 0.135039585969 41228.6094901022 0.140969809573 42478.8506695485 0.146852000658 43666.1802607532 @@ -119,8 +119,8 @@ 0.234515978976 55435.8797792079 0.240617859989 55878.3206304406 0.246784861952 56281.9128999833 - 0.253019544852 56646.7502483266 - 0.259329483022 56973.1858058611 + 0.253019544852 56646.7502483267 + 0.259329483022 56973.1858058612 0.265719147637 57261.3306019934 0.272195195278 57511.3506041719 0.278763808172 57723.3266042449 @@ -128,10 +128,10 @@ 0.285433149112 57897.3347469924 0.292206054483 58033.2715801274 0.299089825790 58131.1313787858 - 0.306093552247 58190.8694630197 + 0.306093552247 58190.8694630198 0.313223436730 58212.3635842512 0.320487464748 58195.4814507592 - 0.327893066683 58140.0687367406 + 0.327893066683 58140.0687367407 0.335449298010 58045.9432999111 0.343166695054 57912.8720605693 0.351052990684 57740.6559955367 @@ -151,7 +151,7 @@ 0.146325177213 50351.3634881834 0.199998644321 58855.6184164509 0.255887600070 62650.7313701841 - 0.323491447719 62308.6791122584 + 0.323491447719 62308.6791122585 0.408730139842 57502.0192817753 0.000000317701 0.2522519178 0.053203422632 26175.4979242417 @@ -164,7 +164,7 @@ 0.000000524161 0.4763225745 0.048885965448 27191.0419067454 0.076324199034 39897.2099262142 - 0.121759685097 55758.6470859943 + 0.121759685097 55758.6470859944 0.166246870684 65008.2107366173 0.212531139360 69054.2975540952 0.268445029998 68527.1534668639 diff --git a/mytest/rho_MgCaCl.out b/mytest/rho_MgCaCl.out index 2f23b7f6d..3c63dc4f7 100644 --- a/mytest/rho_MgCaCl.out +++ b/mytest/rho_MgCaCl.out @@ -2526,59 +2526,60 @@ Initial solution 12. Elements Molality Moles - Ca 1.095e+00 1.095e+00 - Cl 3.107e+00 3.107e+00 Charge balance - Mg 4.591e-01 4.591e-01 + Cl 3.387e+00 3.387e+00 Charge balance + Mg 1.052e+00 1.052e+00 + Na 1.282e+00 1.282e+00 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 50°C) = 246416 - Density (g/cm³) = 1.10934 - Volume (L) = 1.05035 - Viscosity (mPa s) = 0.90596 - Activity of water = 0.921 - Ionic strength (mol/kgw) = 4.661e+00 + Specific Conductance (µS/cm, 50°C) = 254445 + Density (g/cm³) = 1.10686 + Volume (L) = 1.06169 + Viscosity (mPa s) = 0.92495 + Activity of water = 0.903 + Ionic strength (mol/kgw) = 4.439e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.922e-04 + Total alkalinity (eq/kg) = 3.917e-04 Temperature (°C) = 49.60 Pressure (atm) = 5.90 - Electrical balance (eq) = -1.699e-08 + Electrical balance (eq) = -1.224e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 - Total H = 1.110126e+02 - Total O = 5.550641e+01 + Iterations = 7 + Total H = 1.110128e+02 + Total O = 5.550661e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.050e-06 4.934e-07 -5.979 -6.307 -0.328 3.81 - H+ 1.427e-07 1.000e-07 -6.846 -7.000 -0.154 0.00 - H2O 5.551e+01 9.208e-01 1.744 -0.036 0.000 18.23 -Ca 1.095e+00 - Ca+2 1.095e+00 6.363e-01 0.039 -0.196 -0.236 -14.13 - CaOH+ 4.041e-07 9.730e-07 -6.394 -6.012 0.382 (0) -Cl 3.107e+00 - Cl- 3.107e+00 1.786e+00 0.492 0.252 -0.240 20.22 - HCl 5.506e-10 5.302e-08 -9.259 -7.276 1.984 (0) -H(0) 3.841e-26 - H2 1.920e-26 5.616e-26 -25.717 -25.251 0.466 28.59 -Mg 4.591e-01 - Mg+2 4.589e-01 4.593e-01 -0.338 -0.338 0.000 -18.98 - MgOH+ 1.909e-04 1.195e-04 -3.719 -3.923 -0.203 (0) -O(0) 1.637e-35 - O2 8.185e-36 2.394e-35 -35.087 -34.621 0.466 31.89 + OH- 1.025e-06 4.838e-07 -5.989 -6.315 -0.326 3.50 + H+ 1.426e-07 1.000e-07 -6.846 -7.000 -0.154 0.00 + H2O 5.551e+01 9.027e-01 1.744 -0.044 0.000 18.23 +Cl 3.387e+00 + Cl- 3.387e+00 1.940e+00 0.530 0.288 -0.242 20.18 + HCl 7.431e-10 5.758e-08 -9.129 -7.240 1.889 (0) +H(0) 4.042e-26 + H2 2.021e-26 5.616e-26 -25.694 -25.251 0.444 28.59 +Mg 1.052e+00 + Mg+2 1.052e+00 9.610e-01 0.022 -0.017 -0.039 -19.08 + MgOH+ 3.908e-04 2.452e-04 -3.408 -3.611 -0.203 (0) +Na 1.282e+00 + Na+ 1.282e+00 1.515e+00 0.108 0.180 0.072 1.33 + NaOH 2.640e-17 7.336e-17 -16.578 -16.135 0.444 (0) +O(0) 1.656e-35 + O2 8.280e-36 2.301e-35 -35.082 -34.638 0.444 31.89 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(322 K, 6 atm) H2(g) -22.11 -25.25 -3.14 H2 - H2O(g) -0.96 -0.04 0.92 H2O - O2(g) -31.59 -34.62 -3.03 O2 + H2O(g) -0.97 -0.04 0.92 H2O + Halite -1.12 0.47 1.59 NaCl + O2(g) -31.61 -34.64 -3.03 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2601,59 +2602,60 @@ Initial solution 13. Elements Molality Moles - Ca 9.587e-01 9.587e-01 - Cl 3.113e+00 3.113e+00 Charge balance - Mg 5.979e-01 5.979e-01 + Cl 3.598e+00 3.598e+00 Charge balance + Mg 8.856e-01 8.856e-01 + Na 1.827e+00 1.827e+00 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 50°C) = 244173 - Density (g/cm³) = 1.10818 - Volume (L) = 1.04976 - Viscosity (mPa s) = 0.91370 - Activity of water = 0.921 - Ionic strength (mol/kgw) = 4.669e+00 + Specific Conductance (µS/cm, 50°C) = 269998 + Density (g/cm³) = 1.11327 + Volume (L) = 1.06992 + Viscosity (mPa s) = 0.92110 + Activity of water = 0.893 + Ionic strength (mol/kgw) = 4.483e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.508e-04 + Total alkalinity (eq/kg) = 3.322e-04 Temperature (°C) = 49.60 Pressure (atm) = 5.90 - Electrical balance (eq) = -1.802e-08 + Electrical balance (eq) = -3.008e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 - Total H = 1.110127e+02 - Total O = 5.550647e+01 + Iterations = 7 + Total H = 1.110128e+02 + Total O = 5.550655e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.050e-06 4.933e-07 -5.979 -6.307 -0.328 3.82 - H+ 1.427e-07 1.000e-07 -6.845 -7.000 -0.155 0.00 - H2O 5.551e+01 9.206e-01 1.744 -0.036 0.000 18.23 -Ca 9.587e-01 - Ca+2 9.587e-01 5.589e-01 -0.018 -0.253 -0.234 -14.13 - CaOH+ 3.538e-07 8.545e-07 -6.451 -6.068 0.383 (0) -Cl 3.113e+00 - Cl- 3.113e+00 1.790e+00 0.493 0.253 -0.240 20.22 - HCl 5.471e-10 5.313e-08 -9.262 -7.275 1.987 (0) -H(0) 3.833e-26 - H2 1.916e-26 5.616e-26 -25.717 -25.251 0.467 28.59 -Mg 5.979e-01 - Mg+2 5.977e-01 6.003e-01 -0.224 -0.222 0.002 -18.98 - MgOH+ 2.495e-04 1.562e-04 -3.603 -3.806 -0.203 (0) -O(0) 1.633e-35 - O2 8.167e-36 2.393e-35 -35.088 -34.621 0.467 31.89 + OH- 1.014e-06 4.784e-07 -5.994 -6.320 -0.326 3.56 + H+ 1.426e-07 1.000e-07 -6.846 -7.000 -0.154 0.00 + H2O 5.551e+01 8.927e-01 1.744 -0.049 0.000 18.23 +Cl 3.598e+00 + Cl- 3.598e+00 2.062e+00 0.556 0.314 -0.242 20.19 + HCl 7.563e-10 6.122e-08 -9.121 -7.213 1.908 (0) +H(0) 4.001e-26 + H2 2.000e-26 5.616e-26 -25.699 -25.251 0.448 28.59 +Mg 8.856e-01 + Mg+2 8.852e-01 8.235e-01 -0.053 -0.084 -0.031 -19.06 + MgOH+ 3.313e-04 2.077e-04 -3.480 -3.682 -0.203 (0) +Na 1.827e+00 + Na+ 1.827e+00 2.175e+00 0.262 0.338 0.076 1.34 + NaOH 3.710e-17 1.042e-16 -16.431 -15.982 0.448 (0) +O(0) 1.603e-35 + O2 8.015e-36 2.250e-35 -35.096 -34.648 0.448 31.89 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(322 K, 6 atm) H2(g) -22.11 -25.25 -3.14 H2 - H2O(g) -0.96 -0.04 0.92 H2O - O2(g) -31.59 -34.62 -3.03 O2 + H2O(g) -0.97 -0.05 0.92 H2O + Halite -0.94 0.65 1.59 NaCl + O2(g) -31.62 -34.65 -3.03 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2676,27 +2678,27 @@ Initial solution 14. Elements Molality Moles - Ca 7.648e-01 7.648e-01 - Cl 3.024e+00 3.024e+00 Charge balance - Mg 7.474e-01 7.474e-01 + Cl 3.839e+00 3.839e+00 Charge balance + Mg 7.640e-01 7.640e-01 + Na 2.311e+00 2.311e+00 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 50°C) = 237407 - Density (g/cm³) = 1.10340 - Volume (L) = 1.04771 - Viscosity (mPa s) = 0.91103 - Activity of water = 0.923 - Ionic strength (mol/kgw) = 4.536e+00 + Specific Conductance (µS/cm, 50°C) = 284493 + Density (g/cm³) = 1.12051 + Volume (L) = 1.07790 + Viscosity (mPa s) = 0.92825 + Activity of water = 0.882 + Ionic strength (mol/kgw) = 4.602e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.967e-04 + Total alkalinity (eq/kg) = 2.980e-04 Temperature (°C) = 49.60 Pressure (atm) = 5.90 - Electrical balance (eq) = -7.042e-09 + Electrical balance (eq) = -6.693e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 + Iterations = 7 Total H = 1.110127e+02 Total O = 5.550651e+01 @@ -2705,30 +2707,31 @@ Initial solution 14. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.050e-06 4.946e-07 -5.979 -6.306 -0.327 3.64 - H+ 1.426e-07 1.000e-07 -6.846 -7.000 -0.154 0.00 - H2O 5.551e+01 9.229e-01 1.744 -0.035 0.000 18.23 -Ca 7.648e-01 - Ca+2 7.648e-01 4.269e-01 -0.116 -0.370 -0.253 -14.19 - CaOH+ 2.835e-07 6.544e-07 -6.547 -6.184 0.363 (0) -Cl 3.024e+00 - Cl- 3.024e+00 1.735e+00 0.481 0.239 -0.241 20.20 - HCl 6.043e-10 5.149e-08 -9.219 -7.288 1.931 (0) -H(0) 3.952e-26 - H2 1.976e-26 5.616e-26 -25.704 -25.251 0.454 28.59 -Mg 7.474e-01 - Mg+2 7.471e-01 7.102e-01 -0.127 -0.149 -0.022 -19.04 - MgOH+ 2.955e-04 1.852e-04 -3.529 -3.732 -0.203 (0) -O(0) 1.693e-35 - O2 8.463e-36 2.405e-35 -35.072 -34.619 0.454 31.89 + OH- 1.005e-06 4.729e-07 -5.998 -6.325 -0.328 3.73 + H+ 1.427e-07 1.000e-07 -6.846 -7.000 -0.154 0.00 + H2O 5.551e+01 8.825e-01 1.744 -0.054 0.000 18.23 +Cl 3.839e+00 + Cl- 3.839e+00 2.205e+00 0.584 0.343 -0.241 20.21 + HCl 7.195e-10 6.544e-08 -9.143 -7.184 1.959 (0) +H(0) 3.892e-26 + H2 1.946e-26 5.616e-26 -25.711 -25.251 0.460 28.59 +Mg 7.640e-01 + Mg+2 7.637e-01 7.462e-01 -0.117 -0.127 -0.010 -19.01 + MgOH+ 2.971e-04 1.861e-04 -3.527 -3.730 -0.203 (0) +Na 2.311e+00 + Na+ 2.311e+00 2.807e+00 0.364 0.448 0.084 1.36 + NaOH 4.605e-17 1.329e-16 -16.337 -15.877 0.460 (0) +O(0) 1.524e-35 + O2 7.620e-36 2.199e-35 -35.118 -34.658 0.460 31.89 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(322 K, 6 atm) H2(g) -22.11 -25.25 -3.14 H2 - H2O(g) -0.96 -0.03 0.92 H2O - O2(g) -31.59 -34.62 -3.03 O2 + H2O(g) -0.98 -0.05 0.92 H2O + Halite -0.80 0.79 1.59 NaCl + O2(g) -31.63 -34.66 -3.03 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2751,59 +2754,60 @@ Initial solution 15. Elements Molality Moles - Ca 5.907e-01 5.907e-01 - Cl 2.922e+00 2.922e+00 Charge balance - Mg 8.703e-01 8.703e-01 + Cl 4.044e+00 4.044e+00 Charge balance + Mg 6.180e-01 6.180e-01 + Na 2.809e+00 2.809e+00 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 50°C) = 230223 - Density (g/cm³) = 1.09834 - Volume (L) = 1.04560 - Viscosity (mPa s) = 0.90603 - Activity of water = 0.925 - Ionic strength (mol/kgw) = 4.382e+00 + Specific Conductance (µS/cm, 50°C) = 297967 + Density (g/cm³) = 1.12656 + Volume (L) = 1.08559 + Viscosity (mPa s) = 0.93048 + Activity of water = 0.873 + Ionic strength (mol/kgw) = 4.662e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.246e-04 + Total alkalinity (eq/kg) = 2.447e-04 Temperature (°C) = 49.60 Pressure (atm) = 5.90 - Electrical balance (eq) = -2.181e-09 + Electrical balance (eq) = -6.940e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 - Total H = 1.110128e+02 - Total O = 5.550654e+01 + Iterations = 7 + Total H = 1.110127e+02 + Total O = 5.550646e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.049e-06 4.960e-07 -5.979 -6.305 -0.325 3.43 - H+ 1.425e-07 1.000e-07 -6.846 -7.000 -0.154 0.00 - H2O 5.551e+01 9.255e-01 1.744 -0.034 0.000 18.23 -Ca 5.907e-01 - Ca+2 5.907e-01 3.138e-01 -0.229 -0.503 -0.275 -14.26 - CaOH+ 2.201e-07 4.823e-07 -6.657 -6.317 0.341 (0) -Cl 2.922e+00 - Cl- 2.922e+00 1.672e+00 0.466 0.223 -0.242 20.17 - HCl 6.770e-10 4.963e-08 -9.169 -7.304 1.865 (0) -H(0) 4.095e-26 - H2 2.047e-26 5.616e-26 -25.689 -25.251 0.438 28.59 -Mg 8.703e-01 - Mg+2 8.700e-01 7.764e-01 -0.060 -0.110 -0.049 -19.10 - MgOH+ 3.235e-04 2.030e-04 -3.490 -3.692 -0.202 (0) -O(0) 1.763e-35 - O2 8.817e-36 2.419e-35 -35.055 -34.616 0.438 31.89 + OH- 9.960e-07 4.678e-07 -6.002 -6.330 -0.328 3.81 + H+ 1.427e-07 1.000e-07 -6.846 -7.000 -0.154 0.00 + H2O 5.551e+01 8.730e-01 1.744 -0.059 0.000 18.23 +Cl 4.044e+00 + Cl- 4.044e+00 2.325e+00 0.607 0.366 -0.240 20.22 + HCl 7.157e-10 6.902e-08 -9.145 -7.161 1.984 (0) +H(0) 3.839e-26 + H2 1.920e-26 5.616e-26 -25.717 -25.251 0.466 28.59 +Mg 6.180e-01 + Mg+2 6.178e-01 6.187e-01 -0.209 -0.209 0.001 -18.98 + MgOH+ 2.438e-04 1.526e-04 -3.613 -3.816 -0.203 (0) +Na 2.809e+00 + Na+ 2.809e+00 3.447e+00 0.449 0.537 0.089 1.37 + NaOH 5.517e-17 1.614e-16 -16.258 -15.792 0.466 (0) +O(0) 1.471e-35 + O2 7.356e-36 2.152e-35 -35.133 -34.667 0.466 31.89 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(322 K, 6 atm) H2(g) -22.11 -25.25 -3.14 H2 - H2O(g) -0.96 -0.03 0.92 H2O - O2(g) -31.59 -34.62 -3.03 O2 + H2O(g) -0.98 -0.06 0.92 H2O + Halite -0.68 0.90 1.59 NaCl + O2(g) -31.64 -34.67 -3.03 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2826,59 +2830,60 @@ Initial solution 16. Elements Molality Moles - Ca 4.429e-01 4.429e-01 - Cl 2.956e+00 2.956e+00 Charge balance - Mg 1.035e+00 1.035e+00 + Cl 4.237e+00 4.237e+00 Charge balance + Mg 4.605e-01 4.605e-01 + Na 3.316e+00 3.316e+00 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 50°C) = 228425 - Density (g/cm³) = 1.09797 - Volume (L) = 1.04531 - Viscosity (mPa s) = 0.92115 - Activity of water = 0.925 - Ionic strength (mol/kgw) = 4.434e+00 + Specific Conductance (µS/cm, 50°C) = 311040 + Density (g/cm³) = 1.13212 + Volume (L) = 1.09322 + Viscosity (mPa s) = 0.93150 + Activity of water = 0.864 + Ionic strength (mol/kgw) = 4.698e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.939e-04 + Total alkalinity (eq/kg) = 1.833e-04 Temperature (°C) = 49.60 Pressure (atm) = 5.90 - Electrical balance (eq) = -3.260e-09 + Electrical balance (eq) = -4.938e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 - Total H = 1.110128e+02 - Total O = 5.550661e+01 + Iterations = 7 + Total H = 1.110126e+02 + Total O = 5.550640e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.049e-06 4.955e-07 -5.979 -6.305 -0.326 3.50 - H+ 1.425e-07 1.000e-07 -6.846 -7.000 -0.154 0.00 - H2O 5.551e+01 9.246e-01 1.744 -0.034 0.000 18.23 -Ca 4.429e-01 - Ca+2 4.429e-01 2.392e-01 -0.354 -0.621 -0.268 -14.24 - CaOH+ 1.647e-07 3.673e-07 -6.783 -6.435 0.348 (0) -Cl 2.956e+00 - Cl- 2.956e+00 1.693e+00 0.471 0.229 -0.242 20.18 - HCl 6.520e-10 5.025e-08 -9.186 -7.299 1.887 (0) -H(0) 4.047e-26 - H2 2.023e-26 5.616e-26 -25.694 -25.251 0.443 28.59 -Mg 1.035e+00 - Mg+2 1.035e+00 9.431e-01 0.015 -0.025 -0.040 -19.08 - MgOH+ 3.928e-04 2.464e-04 -3.406 -3.608 -0.203 (0) -O(0) 1.740e-35 - O2 8.698e-36 2.414e-35 -35.061 -34.617 0.443 31.89 + OH- 9.862e-07 4.629e-07 -6.006 -6.335 -0.329 3.86 + H+ 1.427e-07 1.000e-07 -6.845 -7.000 -0.155 0.00 + H2O 5.551e+01 8.638e-01 1.744 -0.064 0.000 18.23 +Cl 4.237e+00 + Cl- 4.237e+00 2.437e+00 0.627 0.387 -0.240 20.22 + HCl 7.247e-10 7.235e-08 -9.140 -7.141 1.999 (0) +H(0) 3.808e-26 + H2 1.904e-26 5.616e-26 -25.720 -25.251 0.470 28.59 +Mg 4.605e-01 + Mg+2 4.604e-01 4.679e-01 -0.337 -0.330 0.007 -18.97 + MgOH+ 1.825e-04 1.142e-04 -3.739 -3.942 -0.204 (0) +Na 3.316e+00 + Na+ 3.316e+00 4.094e+00 0.521 0.612 0.092 1.38 + NaOH 6.431e-17 1.897e-16 -16.192 -15.722 0.470 (0) +O(0) 1.429e-35 + O2 7.143e-36 2.107e-35 -35.146 -34.676 0.470 31.89 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(322 K, 6 atm) H2(g) -22.11 -25.25 -3.14 H2 - H2O(g) -0.96 -0.03 0.92 H2O - O2(g) -31.59 -34.62 -3.03 O2 + H2O(g) -0.99 -0.06 0.92 H2O + Halite -0.59 1.00 1.59 NaCl + O2(g) -31.65 -34.68 -3.03 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2901,59 +2906,60 @@ Initial solution 17. Elements Molality Moles - Ca 3.025e-01 3.025e-01 - Cl 2.931e+00 2.931e+00 Charge balance - Mg 1.163e+00 1.163e+00 + Cl 4.529e+00 4.529e+00 Charge balance + Mg 3.538e-01 3.538e-01 + Na 3.822e+00 3.822e+00 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 50°C) = 224508 - Density (g/cm³) = 1.09577 - Volume (L) = 1.04433 - Viscosity (mPa s) = 0.92754 - Activity of water = 0.925 - Ionic strength (mol/kgw) = 4.397e+00 + Specific Conductance (µS/cm, 50°C) = 324650 + Density (g/cm³) = 1.14055 + Volume (L) = 1.10212 + Viscosity (mPa s) = 0.95029 + Activity of water = 0.852 + Ionic strength (mol/kgw) = 4.883e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.360e-04 + Total alkalinity (eq/kg) = 1.504e-04 Temperature (°C) = 49.60 Pressure (atm) = 5.90 - Electrical balance (eq) = -2.448e-09 + Electrical balance (eq) = -6.347e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 - Total H = 1.110129e+02 - Total O = 5.550665e+01 + Iterations = 7 + Total H = 1.110126e+02 + Total O = 5.550637e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.049e-06 4.959e-07 -5.979 -6.305 -0.325 3.45 - H+ 1.425e-07 1.000e-07 -6.846 -7.000 -0.154 0.00 - H2O 5.551e+01 9.252e-01 1.744 -0.034 0.000 18.23 -Ca 3.025e-01 - Ca+2 3.025e-01 1.614e-01 -0.519 -0.792 -0.273 -14.26 - CaOH+ 1.127e-07 2.481e-07 -6.948 -6.605 0.343 (0) -Cl 2.931e+00 - Cl- 2.931e+00 1.678e+00 0.467 0.225 -0.242 20.17 - HCl 6.698e-10 4.980e-08 -9.174 -7.303 1.871 (0) -H(0) 4.081e-26 - H2 2.041e-26 5.616e-26 -25.690 -25.251 0.440 28.59 -Mg 1.163e+00 - Mg+2 1.163e+00 1.044e+00 0.066 0.019 -0.047 -19.10 - MgOH+ 4.350e-04 2.730e-04 -3.362 -3.564 -0.202 (0) -O(0) 1.757e-35 - O2 8.783e-36 2.417e-35 -35.056 -34.617 0.440 31.89 + OH- 9.768e-07 4.566e-07 -6.010 -6.341 -0.330 4.11 + H+ 1.429e-07 1.000e-07 -6.845 -7.000 -0.155 0.00 + H2O 5.551e+01 8.520e-01 1.744 -0.070 0.000 18.23 +Cl 4.529e+00 + Cl- 4.529e+00 2.614e+00 0.656 0.417 -0.239 20.25 + HCl 6.483e-10 7.759e-08 -9.188 -7.110 2.078 (0) +H(0) 3.649e-26 + H2 1.825e-26 5.616e-26 -25.739 -25.251 0.488 28.59 +Mg 3.538e-01 + Mg+2 3.536e-01 3.881e-01 -0.451 -0.411 0.040 -18.89 + MgOH+ 1.496e-04 9.345e-05 -3.825 -4.029 -0.204 (0) +Na 3.822e+00 + Na+ 3.822e+00 4.870e+00 0.582 0.688 0.105 1.41 + NaOH 7.231e-17 2.226e-16 -16.141 -15.653 0.488 (0) +O(0) 1.332e-35 + O2 6.660e-36 2.050e-35 -35.177 -34.688 0.488 31.89 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(322 K, 6 atm) H2(g) -22.11 -25.25 -3.14 H2 - H2O(g) -0.96 -0.03 0.92 H2O - O2(g) -31.59 -34.62 -3.03 O2 + H2O(g) -0.99 -0.07 0.92 H2O + Halite -0.48 1.10 1.59 NaCl + O2(g) -31.66 -34.69 -3.03 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2976,59 +2982,60 @@ Initial solution 18. Elements Molality Moles - Ca 1.411e-01 1.411e-01 - Cl 2.897e+00 2.897e+00 Charge balance - Mg 1.308e+00 1.308e+00 + Cl 4.769e+00 4.769e+00 Charge balance + Mg 1.650e-01 1.650e-01 + Na 4.439e+00 4.439e+00 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 50°C) = 219619 - Density (g/cm³) = 1.09302 - Volume (L) = 1.04312 - Viscosity (mPa s) = 0.93483 - Activity of water = 0.926 - Ionic strength (mol/kgw) = 4.345e+00 + Specific Conductance (µS/cm, 50°C) = 339448 + Density (g/cm³) = 1.14723 + Volume (L) = 1.11149 + Viscosity (mPa s) = 0.95574 + Activity of water = 0.841 + Ionic strength (mol/kgw) = 4.934e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.797e-04 + Total alkalinity (eq/kg) = 7.116e-05 Temperature (°C) = 49.60 Pressure (atm) = 5.90 - Electrical balance (eq) = -1.614e-09 + Electrical balance (eq) = -4.161e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 - Total H = 1.110129e+02 - Total O = 5.550670e+01 + Iterations = 7 + Total H = 1.110125e+02 + Total O = 5.550629e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.049e-06 4.963e-07 -5.979 -6.304 -0.325 3.37 - H+ 1.425e-07 1.000e-07 -6.846 -7.000 -0.154 0.00 - H2O 5.551e+01 9.261e-01 1.744 -0.033 0.000 18.23 -Ca 1.411e-01 - Ca+2 1.411e-01 7.406e-02 -0.850 -1.130 -0.280 -14.28 - CaOH+ 5.265e-08 1.139e-07 -7.279 -6.943 0.335 (0) -Cl 2.897e+00 - Cl- 2.897e+00 1.657e+00 0.462 0.219 -0.243 20.16 - HCl 6.960e-10 4.918e-08 -9.157 -7.308 1.849 (0) -H(0) 4.130e-26 - H2 2.065e-26 5.616e-26 -25.685 -25.251 0.434 28.59 -Mg 1.308e+00 - Mg+2 1.307e+00 1.149e+00 0.116 0.060 -0.056 -19.12 - MgOH+ 4.788e-04 3.006e-04 -3.320 -3.522 -0.202 (0) -O(0) 1.781e-35 - O2 8.906e-36 2.422e-35 -35.050 -34.616 0.434 31.89 + OH- 9.648e-07 4.505e-07 -6.016 -6.346 -0.331 4.18 + H+ 1.429e-07 1.000e-07 -6.845 -7.000 -0.155 0.00 + H2O 5.551e+01 8.407e-01 1.744 -0.075 0.000 18.23 +Cl 4.769e+00 + Cl- 4.769e+00 2.755e+00 0.678 0.440 -0.238 20.26 + HCl 6.499e-10 8.178e-08 -9.187 -7.087 2.100 (0) +H(0) 3.606e-26 + H2 1.803e-26 5.616e-26 -25.744 -25.251 0.493 28.59 +Mg 1.650e-01 + Mg+2 1.649e-01 1.849e-01 -0.783 -0.733 0.050 -18.86 + MgOH+ 7.034e-05 4.393e-05 -4.153 -4.357 -0.204 (0) +Na 4.439e+00 + Na+ 4.439e+00 5.706e+00 0.647 0.756 0.109 1.42 + NaOH 8.262e-17 2.573e-16 -16.083 -15.590 0.493 (0) +O(0) 1.281e-35 + O2 6.407e-36 1.996e-35 -35.193 -34.700 0.493 31.89 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(322 K, 6 atm) H2(g) -22.11 -25.25 -3.14 H2 - H2O(g) -0.96 -0.03 0.92 H2O - O2(g) -31.58 -34.62 -3.03 O2 + H2O(g) -1.00 -0.08 0.92 H2O + Halite -0.39 1.20 1.59 NaCl + O2(g) -31.67 -34.70 -3.03 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4069,539 +4076,6 @@ Reading input data for simulation 57. Beginning of initial solution calculations. ------------------------------------------- -Initial solution 12. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.095e+00 1.095e+00 - Cl 3.106e+00 3.106e+00 Charge balance - Mg 4.591e-01 4.591e-01 - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 4.000 - Specific Conductance (µS/cm, 74°C) = 333776 - Density (g/cm³) = 1.09622 - Volume (L) = 1.06291 - Viscosity (mPa s) = 0.62952 - Activity of water = 0.921 - Ionic strength (mol/kgw) = 4.659e+00 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.054e-03 - Temperature (°C) = 74.50 - Pressure (atm) = 5.90 - Electrical balance (eq) = -6.046e-09 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 - Total H = 1.110135e+02 - Total O = 5.550727e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - OH- 4.077e-06 1.851e-06 -5.390 -5.733 -0.343 3.88 - H+ 1.449e-07 1.000e-07 -6.839 -7.000 -0.161 0.00 - H2O 5.551e+01 9.208e-01 1.744 -0.036 0.000 18.47 -Ca 1.095e+00 - Ca+2 1.095e+00 5.738e-01 0.039 -0.241 -0.280 -14.25 - CaOH+ 3.472e-07 8.775e-07 -6.459 -6.057 0.403 (0) -Cl 3.106e+00 - Cl- 3.106e+00 1.727e+00 0.492 0.237 -0.255 20.08 - HCl 4.569e-10 4.392e-08 -9.340 -7.357 1.983 (0) -H(0) 3.158e-26 - H2 1.579e-26 4.616e-26 -25.802 -25.336 0.466 28.57 -Mg 4.591e-01 - Mg+2 4.581e-01 4.167e-01 -0.339 -0.380 -0.041 -19.91 - MgOH+ 1.050e-03 6.437e-04 -2.979 -3.191 -0.212 (0) -O(0) 5.639e-29 - O2 2.819e-29 8.242e-29 -28.550 -28.084 0.466 32.95 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(347 K, 6 atm) - - H2(g) -22.20 -25.34 -3.14 H2 - H2O(g) -0.47 -0.04 0.43 H2O - O2(g) -24.98 -28.08 -3.10 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 58. -------------------------------------- - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 13. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 9.587e-01 9.587e-01 - Cl 3.112e+00 3.112e+00 Charge balance - Mg 5.979e-01 5.979e-01 - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 4.000 - Specific Conductance (µS/cm, 74°C) = 331137 - Density (g/cm³) = 1.09518 - Volume (L) = 1.06221 - Viscosity (mPa s) = 0.63428 - Activity of water = 0.921 - Ionic strength (mol/kgw) = 4.667e+00 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.376e-03 - Temperature (°C) = 74.50 - Pressure (atm) = 5.90 - Electrical balance (eq) = -6.418e-09 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 - Total H = 1.110138e+02 - Total O = 5.550759e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - OH- 4.077e-06 1.850e-06 -5.390 -5.733 -0.343 3.90 - H+ 1.449e-07 1.000e-07 -6.839 -7.000 -0.161 0.00 - H2O 5.551e+01 9.206e-01 1.744 -0.036 0.000 18.47 -Ca 9.587e-01 - Ca+2 9.587e-01 5.039e-01 -0.018 -0.298 -0.279 -14.24 - CaOH+ 3.040e-07 7.705e-07 -6.517 -6.113 0.404 (0) -Cl 3.112e+00 - Cl- 3.112e+00 1.730e+00 0.493 0.238 -0.255 20.08 - HCl 4.541e-10 4.400e-08 -9.343 -7.357 1.986 (0) -H(0) 3.152e-26 - H2 1.576e-26 4.616e-26 -25.802 -25.336 0.467 28.57 -Mg 5.979e-01 - Mg+2 5.965e-01 5.445e-01 -0.224 -0.264 -0.040 -19.91 - MgOH+ 1.371e-03 8.410e-04 -2.863 -3.075 -0.212 (0) -O(0) 5.627e-29 - O2 2.813e-29 8.240e-29 -28.551 -28.084 0.467 32.95 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(347 K, 6 atm) - - H2(g) -22.20 -25.34 -3.14 H2 - H2O(g) -0.47 -0.04 0.43 H2O - O2(g) -24.98 -28.08 -3.10 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 59. -------------------------------------- - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 14. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 7.648e-01 7.648e-01 - Cl 3.023e+00 3.023e+00 Charge balance - Mg 7.474e-01 7.474e-01 - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 4.000 - Specific Conductance (µS/cm, 74°C) = 322380 - Density (g/cm³) = 1.09053 - Volume (L) = 1.06005 - Viscosity (mPa s) = 0.63175 - Activity of water = 0.923 - Ionic strength (mol/kgw) = 4.533e+00 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.629e-03 - Temperature (°C) = 74.50 - Pressure (atm) = 5.90 - Electrical balance (eq) = -2.389e-09 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 - Total H = 1.110141e+02 - Total O = 5.550785e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - OH- 4.074e-06 1.855e-06 -5.390 -5.732 -0.342 3.70 - H+ 1.448e-07 1.000e-07 -6.839 -7.000 -0.161 0.00 - H2O 5.551e+01 9.229e-01 1.744 -0.035 0.000 18.47 -Ca 7.648e-01 - Ca+2 7.648e-01 3.850e-01 -0.116 -0.415 -0.298 -14.30 - CaOH+ 2.443e-07 5.901e-07 -6.612 -6.229 0.383 (0) -Cl 3.023e+00 - Cl- 3.023e+00 1.677e+00 0.480 0.225 -0.256 20.05 - HCl 5.018e-10 4.265e-08 -9.299 -7.370 1.929 (0) -H(0) 3.251e-26 - H2 1.625e-26 4.616e-26 -25.789 -25.336 0.453 28.57 -Mg 7.474e-01 - Mg+2 7.458e-01 6.443e-01 -0.127 -0.191 -0.064 -19.96 - MgOH+ 1.625e-03 9.976e-04 -2.789 -3.001 -0.212 (0) -O(0) 5.831e-29 - O2 2.916e-29 8.281e-29 -28.535 -28.082 0.453 32.95 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(347 K, 6 atm) - - H2(g) -22.20 -25.34 -3.14 H2 - H2O(g) -0.47 -0.03 0.43 H2O - O2(g) -24.98 -28.08 -3.10 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 60. -------------------------------------- - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 15. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 5.907e-01 5.907e-01 - Cl 2.920e+00 2.920e+00 Charge balance - Mg 8.703e-01 8.703e-01 - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 4.000 - Specific Conductance (µS/cm, 74°C) = 313000 - Density (g/cm³) = 1.08559 - Volume (L) = 1.05785 - Viscosity (mPa s) = 0.62766 - Activity of water = 0.926 - Ionic strength (mol/kgw) = 4.379e+00 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.783e-03 - Temperature (°C) = 74.50 - Pressure (atm) = 5.90 - Electrical balance (eq) = -6.943e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 - Total H = 1.110142e+02 - Total O = 5.550800e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - OH- 4.070e-06 1.860e-06 -5.390 -5.730 -0.340 3.48 - H+ 1.447e-07 1.000e-07 -6.840 -7.000 -0.160 0.00 - H2O 5.551e+01 9.255e-01 1.744 -0.034 0.000 18.47 -Ca 5.907e-01 - Ca+2 5.907e-01 2.830e-01 -0.229 -0.548 -0.320 -14.37 - CaOH+ 1.903e-07 4.350e-07 -6.721 -6.361 0.359 (0) -Cl 2.920e+00 - Cl- 2.920e+00 1.617e+00 0.465 0.209 -0.257 20.02 - HCl 5.624e-10 4.111e-08 -9.250 -7.386 1.864 (0) -H(0) 3.368e-26 - H2 1.684e-26 4.616e-26 -25.774 -25.336 0.438 28.57 -Mg 8.703e-01 - Mg+2 8.685e-01 7.045e-01 -0.061 -0.152 -0.091 -20.02 - MgOH+ 1.779e-03 1.094e-03 -2.750 -2.961 -0.211 (0) -O(0) 6.076e-29 - O2 3.038e-29 8.327e-29 -28.517 -28.079 0.438 32.95 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(347 K, 6 atm) - - H2(g) -22.20 -25.34 -3.14 H2 - H2O(g) -0.46 -0.03 0.43 H2O - O2(g) -24.98 -28.08 -3.10 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 61. -------------------------------------- - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 16. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 4.429e-01 4.429e-01 - Cl 2.954e+00 2.954e+00 Charge balance - Mg 1.035e+00 1.035e+00 - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 4.000 - Specific Conductance (µS/cm, 74°C) = 311103 - Density (g/cm³) = 1.08536 - Volume (L) = 1.05742 - Viscosity (mPa s) = 0.63714 - Activity of water = 0.925 - Ionic strength (mol/kgw) = 4.430e+00 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.163e-03 - Temperature (°C) = 74.50 - Pressure (atm) = 5.90 - Electrical balance (eq) = -1.058e-09 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 - Total H = 1.110146e+02 - Total O = 5.550838e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - OH- 4.072e-06 1.859e-06 -5.390 -5.731 -0.341 3.55 - H+ 1.448e-07 1.000e-07 -6.839 -7.000 -0.161 0.00 - H2O 5.551e+01 9.247e-01 1.744 -0.034 0.000 18.47 -Ca 4.429e-01 - Ca+2 4.429e-01 2.157e-01 -0.354 -0.666 -0.313 -14.35 - CaOH+ 1.423e-07 3.312e-07 -6.847 -6.480 0.367 (0) -Cl 2.954e+00 - Cl- 2.954e+00 1.637e+00 0.470 0.214 -0.256 20.03 - HCl 5.418e-10 4.162e-08 -9.266 -7.381 1.885 (0) -H(0) 3.329e-26 - H2 1.665e-26 4.616e-26 -25.779 -25.336 0.443 28.57 -Mg 1.035e+00 - Mg+2 1.033e+00 8.554e-01 0.014 -0.068 -0.082 -20.00 - MgOH+ 2.159e-03 1.327e-03 -2.666 -2.877 -0.211 (0) -O(0) 5.994e-29 - O2 2.997e-29 8.312e-29 -28.523 -28.080 0.443 32.95 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(347 K, 6 atm) - - H2(g) -22.20 -25.34 -3.14 H2 - H2O(g) -0.46 -0.03 0.43 H2O - O2(g) -24.98 -28.08 -3.10 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 62. -------------------------------------- - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 17. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 3.025e-01 3.025e-01 - Cl 2.929e+00 2.929e+00 Charge balance - Mg 1.163e+00 1.163e+00 - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 4.000 - Specific Conductance (µS/cm, 74°C) = 306211 - Density (g/cm³) = 1.08327 - Volume (L) = 1.05634 - Viscosity (mPa s) = 0.64074 - Activity of water = 0.925 - Ionic strength (mol/kgw) = 4.393e+00 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.395e-03 - Temperature (°C) = 74.50 - Pressure (atm) = 5.90 - Electrical balance (eq) = -7.804e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 - Total H = 1.110148e+02 - Total O = 5.550861e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - OH- 4.071e-06 1.860e-06 -5.390 -5.731 -0.340 3.50 - H+ 1.447e-07 1.000e-07 -6.839 -7.000 -0.161 0.00 - H2O 5.551e+01 9.253e-01 1.744 -0.034 0.000 18.47 -Ca 3.025e-01 - Ca+2 3.025e-01 1.456e-01 -0.519 -0.837 -0.318 -14.37 - CaOH+ 9.736e-08 2.237e-07 -7.012 -6.650 0.361 (0) -Cl 2.929e+00 - Cl- 2.929e+00 1.622e+00 0.467 0.210 -0.257 20.02 - HCl 5.569e-10 4.125e-08 -9.254 -7.385 1.870 (0) -H(0) 3.358e-26 - H2 1.679e-26 4.616e-26 -25.775 -25.336 0.439 28.57 -Mg 1.163e+00 - Mg+2 1.161e+00 9.469e-01 0.065 -0.024 -0.089 -20.01 - MgOH+ 2.391e-03 1.470e-03 -2.621 -2.833 -0.211 (0) -O(0) 6.054e-29 - O2 3.027e-29 8.323e-29 -28.519 -28.080 0.439 32.95 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(347 K, 6 atm) - - H2(g) -22.20 -25.34 -3.14 H2 - H2O(g) -0.46 -0.03 0.43 H2O - O2(g) -24.98 -28.08 -3.10 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 63. -------------------------------------- - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 18. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.411e-01 1.411e-01 - Cl 2.895e+00 2.895e+00 Charge balance - Mg 1.308e+00 1.308e+00 - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 4.000 - Specific Conductance (µS/cm, 74°C) = 300058 - Density (g/cm³) = 1.08065 - Volume (L) = 1.05502 - Viscosity (mPa s) = 0.64478 - Activity of water = 0.926 - Ionic strength (mol/kgw) = 4.341e+00 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.635e-03 - Temperature (°C) = 74.50 - Pressure (atm) = 5.90 - Electrical balance (eq) = -5.009e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 - Total H = 1.110151e+02 - Total O = 5.550885e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - OH- 4.069e-06 1.862e-06 -5.391 -5.730 -0.340 3.42 - H+ 1.447e-07 1.000e-07 -6.840 -7.000 -0.160 0.00 - H2O 5.551e+01 9.262e-01 1.744 -0.033 0.000 18.47 -Ca 1.411e-01 - Ca+2 1.411e-01 6.677e-02 -0.850 -1.175 -0.325 -14.39 - CaOH+ 4.555e-08 1.027e-07 -7.342 -6.988 0.353 (0) -Cl 2.895e+00 - Cl- 2.895e+00 1.602e+00 0.462 0.205 -0.257 20.01 - HCl 5.788e-10 4.072e-08 -9.237 -7.390 1.847 (0) -H(0) 3.398e-26 - H2 1.699e-26 4.616e-26 -25.770 -25.336 0.434 28.57 -Mg 1.308e+00 - Mg+2 1.305e+00 1.042e+00 0.116 0.018 -0.098 -20.03 - MgOH+ 2.631e-03 1.619e-03 -2.580 -2.791 -0.211 (0) -O(0) 6.139e-29 - O2 3.069e-29 8.339e-29 -28.513 -28.079 0.434 32.95 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(347 K, 6 atm) - - H2(g) -22.20 -25.34 -3.14 H2 - H2O(g) -0.46 -0.03 0.43 H2O - O2(g) -24.98 -28.08 -3.10 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 64. -------------------------------------- - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 65. -------------------------------------- - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - Initial solution 1. -----------------------------Solution composition------------------------------ @@ -4658,7 +4132,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 66. +Reading input data for simulation 58. ------------------------------------- ------------------------------------------- @@ -4721,7 +4195,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 67. +Reading input data for simulation 59. ------------------------------------- ------------------------------------------- @@ -4784,7 +4258,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 68. +Reading input data for simulation 60. ------------------------------------- @@ -4861,7 +4335,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 69. +Reading input data for simulation 61. ------------------------------------- ------------------------------------------- @@ -4936,7 +4410,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 70. +Reading input data for simulation 62. ------------------------------------- ------------------------------------------- @@ -5011,7 +4485,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 71. +Reading input data for simulation 63. ------------------------------------- ------------------------------------------- @@ -5086,7 +4560,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 72. +Reading input data for simulation 64. ------------------------------------- ------------------------------------------- @@ -5161,7 +4635,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 73. +Reading input data for simulation 65. ------------------------------------- ------------------------------------------- @@ -5236,7 +4710,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 74. +Reading input data for simulation 66. ------------------------------------- ------------------------------------------- @@ -5311,7 +4785,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 75. +Reading input data for simulation 67. ------------------------------------- ------------------------------------------- @@ -5386,7 +4860,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 76. +Reading input data for simulation 68. ------------------------------------- ------------------------------------------- @@ -5461,7 +4935,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 77. +Reading input data for simulation 69. ------------------------------------- ------------------------------------------- @@ -5536,7 +5010,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 78. +Reading input data for simulation 70. ------------------------------------- ------------------------------------------- @@ -5611,7 +5085,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 79. +Reading input data for simulation 71. ------------------------------------- ------------------------------------------- @@ -5686,7 +5160,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 80. +Reading input data for simulation 72. ------------------------------------- ------------------------------------------- @@ -5761,7 +5235,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 81. +Reading input data for simulation 73. ------------------------------------- ------------------------------------------- @@ -5836,7 +5310,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 82. +Reading input data for simulation 74. ------------------------------------- ------------------------------------------- @@ -5911,7 +5385,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 83. +Reading input data for simulation 75. ------------------------------------- ------------------------------------------- @@ -5986,7 +5460,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 84. +Reading input data for simulation 76. ------------------------------------- ------------------------------------------- @@ -6061,7 +5535,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 85. +Reading input data for simulation 77. ------------------------------------- ------------------------------------------- @@ -6136,7 +5610,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 86. +Reading input data for simulation 78. ------------------------------------- ------------------ @@ -6144,7 +5618,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 87. +Reading input data for simulation 79. ------------------------------------- ------------------------------------------- @@ -6207,7 +5681,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 88. +Reading input data for simulation 80. ------------------------------------- ------------------------------------------- @@ -6270,6 +5744,6 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 89. +Reading input data for simulation 81. ------------------------------------- diff --git a/mytest/s1.out b/mytest/s1.out index af532879b..3d8d4d678 100644 --- a/mytest/s1.out +++ b/mytest/s1.out @@ -268,9 +268,9 @@ Su pH = 7.000 Charge balance pe = 3.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 84318 + Specific Conductance (µS/cm, 25°C) = 83836 Density (g/cm³) = 1.03606 - Volume (L) = 1.02160 + Volume (L) = 1.02454 Viscosity (mPa s) = 0.97321 Activity of water = 0.966 Ionic strength (mol/kgw) = 1.000e+00 @@ -438,9 +438,9 @@ Su pH = 7.000 Charge balance pe = 5.300 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 84318 + Specific Conductance (µS/cm, 25°C) = 83836 Density (g/cm³) = 1.03606 - Volume (L) = 1.02160 + Volume (L) = 1.02454 Viscosity (mPa s) = 0.97321 Activity of water = 0.966 Ionic strength (mol/kgw) = 1.000e+00 @@ -597,9 +597,9 @@ Su pH = 9.328 Charge balance pe = 8.176 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 7 + Specific Conductance (µS/cm, 25°C) = 2 Density (g/cm³) = 0.99704 - Volume (L) = 0.57164 + Volume (L) = 1.00601 Viscosity (mPa s) = 0.89005 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.788e-05 diff --git a/mytest/s1_101.sel b/mytest/s1_101.sel index ee0d94966..859b36d84 100644 --- a/mytest/s1_101.sel +++ b/mytest/s1_101.sel @@ -1,9 +1,9 @@ Mu SC 0.000000101254 0.0547518270 - 1.000000134558 84318.7621017633 - 1.000000134558 84318.7621017633 1.000000134558 84318.7621017634 + 1.000000134558 84318.7621017634 + 1.000000134558 83836.9211687795 0.000000101254 0.0547518270 - 1.000000134558 84318.7621017633 - 1.000000134558 84318.7621017633 - 0.000037876909 7.3534783954 + 1.000000134558 83836.9211687795 + 1.000000134558 84318.7621017634 + 0.000037876909 2.3742755386 diff --git a/mytest/salt_ec_101.sel b/mytest/salt_ec_101.sel index d433bc72e..ef891a615 100644 --- a/mytest/salt_ec_101.sel +++ b/mytest/salt_ec_101.sel @@ -9,13 +9,13 @@ 0.583183428516 60781.6818361466 0.736838352469 75316.3519645815 0.895288343449 89911.2209257388 - 1.057166282450 104441.6742769176 - 1.140367409263 111767.4934060873 + 1.057166282450 104441.6742769177 + 1.140367409263 111767.4934060874 0.088883988009 8556.3558163388 0.179920544073 16500.6405048946 0.269541999286 23920.4727729872 0.361335572034 31219.8804959375 - 0.455326306730 38435.5219208169 + 0.455326306730 38435.5219208170 0.549720756553 45452.4182300873 0.644521527217 52289.5105507807 0.721389801776 57689.1910055859 @@ -40,7 +40,7 @@ 0.666587644492 32589.6516867699 1.010887966980 46192.6921916416 1.360442416686 58705.1248531704 - 1.722038629854 70485.0040616895 + 1.722038629854 70485.0040616896 2.089113506428 81370.5696260359 2.465142550371 91498.4203354335 2.846848664178 100790.8722360452 diff --git a/mytest/salt_ec_chart_101.sel b/mytest/salt_ec_chart_101.sel index 00e983d30..29c4866cc 100644 --- a/mytest/salt_ec_chart_101.sel +++ b/mytest/salt_ec_chart_101.sel @@ -2,12 +2,12 @@ 0.000000100661 0.0546997340 0.067069203303 8825.4120674134 0.134138290007 17022.1546873684 - 0.202548756683 25077.5698331671 + 0.202548756683 25077.5698331672 0.270959222377 32919.7199587494 0.340711068548 40744.0359004012 0.409121533313 48276.9625787402 0.478873378857 55832.0264518184 - 0.549966606237 63414.9475824274 + 0.549966606237 63414.9475824275 0.690811679564 78122.9845864917 0.834339515552 92721.3971720515 0.979208732289 107090.2173539969 @@ -25,7 +25,7 @@ 1.368925545070 108963.4533877744 1.676933760423 127561.3352329005 0.135000084379 9390.4144021663 - 0.273000064923 17780.9614105567 + 0.273000064923 17780.9614105568 0.411000048333 25636.9573930721 0.549000033679 33116.5817593740 0.690000020205 40445.1356536557 @@ -41,11 +41,11 @@ 0.639503732876 34954.5069260580 0.967131397635 49477.2463367286 1.297909338270 62805.6425752840 - 1.638138079669 75333.8784239876 + 1.638138079669 75333.8784239877 1.981517082611 86903.3254595162 - 2.331196611410 97674.1163164949 + 2.331196611410 97674.1163164950 2.684026390502 107579.8603431632 - 3.043156691338 116724.4991677333 + 3.043156691338 116724.4991677334 0.090197254732 4925.9067921779 0.164374873814 8680.6540924359 0.301689279063 15239.9893877877 diff --git a/mytest/salt_sc.out b/mytest/salt_sc.out index 9bbbdac35..043a2f73c 100644 --- a/mytest/salt_sc.out +++ b/mytest/salt_sc.out @@ -1,3 +1,4 @@ +WARNING: Database file from DATABASE keyword is used; command line argument ignored. Input file: salt_sc Output file: salt_sc.out Database file: ../database/phreeqc.dat @@ -815,7 +816,6 @@ O(0) 0.000e+00 Initial solution 12. -KCl, AARD: 1.20 % ----------------------------------User print----------------------------------- Na, mol/L: 0 @@ -1672,7 +1672,6 @@ O(0) 0.000e+00 Initial solution 12. -NaCl, AARD: 0.35 % ----------------------------------User print----------------------------------- Na, mol/L: 1.6770e+00 @@ -2519,7 +2518,6 @@ O(0) 0.000e+00 Initial solution 12. -CaCl2, AARD: 1.87 % ----------------------------------User print----------------------------------- Na, mol/L: 0 @@ -3229,7 +3227,6 @@ O(0) 0.000e+00 Initial solution 10. -MgCl2, AARD: 2.80 % ----------------------------------User print----------------------------------- Na, mol/L: 0 @@ -3333,7 +3330,7 @@ Reading input data for simulation 5. -headings MgSO4 10 DATA 4100, 7600, 13300, 18400, 23100, 27400, 31100, 34400, 37300, 40000, 42700, 48400, 53300, 55200, 53700, 51100, 48800, 45900, 42300 20 restore 10 : dim EC_meas(50) : for i = 1 to cell_no : READ EC_meas(i) : next i - 30 data 1.0, 1.025, 1.052, 1.110, 1.175, 1.247, 1.325, 1.408, 1.495, 1.590, 1.699, 1.825, 2.100, 2.407, 2.803, 3.353, 4.139, 5.189, 6.485, 8.050 + 30 data 1.0, 1.025, 1.052, 1.110, 1.175, 1.247, 1.325, 1.408, 1.495, 1.590, 1.699, 1.825, 2.100, 2.407, 2.803, 3.353, 4.139, 5.189, 6.485, 8.050 # viscosities 40 restore 30 : dim vc(50) : for i = 1 to cell_no : READ vc(i) : next i 42 lim = 2.7 50 if vc(cell_no) < lim then scc = SC else scc = SC * lim / vc(cell_no) @@ -4680,7 +4677,6 @@ S(6) 2.623e+00 Initial solution 19. -MgSO4, AARD: 2.80 % ----------------------------------User print----------------------------------- Na, mol/L: 0 @@ -5593,7 +5589,6 @@ O(0) 3.287e-07 Reaction step 9. -La(NO3)3, AARD: 0.21 % Using solution 1. Using reaction 1. diff --git a/mytest/salt_sc1_101.sel b/mytest/salt_sc1_101.sel index 7cc6ce27a..b84b02987 100644 --- a/mytest/salt_sc1_101.sel +++ b/mytest/salt_sc1_101.sel @@ -1,6 +1,6 @@ Mu SC 0.069723958711 8283.3266223279 - 0.139828984955 16025.1063821535 + 0.139828984955 16025.1063821536 0.211732057212 23680.6413482598 0.284038337761 31179.3949342146 0.358181058185 38706.9295761713 @@ -10,7 +10,7 @@ 0.736836337063 75316.1604045909 0.895285367014 89910.9456232855 1.057162132255 104441.3005161621 - 1.140362580334 111767.0643312482 + 1.140362580334 111767.0643312483 0.088883989974 8556.3555272406 0.179920544532 16500.6394218757 0.269541997243 23920.4707199263 @@ -18,7 +18,7 @@ 0.455326298199 38435.5177043285 0.549720744425 45452.4129087609 0.644521511397 52289.5042022817 - 0.721389782936 57689.1838454068 + 0.721389782936 57689.1838454069 0.916586361476 70860.3588884740 1.096725823565 82369.7961841703 1.467110879352 104225.2979908507 @@ -33,7 +33,7 @@ 1.175185702558 57652.2523660824 1.487709091243 70105.9626412616 1.806074547057 81977.5016976504 - 2.133686266797 93400.0268445883 + 2.133686266797 93400.0268445884 2.640387662596 109584.2293015137 0.163518993740 9447.5832874720 0.330755332751 17727.1939162856 @@ -42,7 +42,7 @@ 1.360445086087 58705.2034733273 1.722041651122 70485.0744605483 2.089116978133 81370.6290006042 - 2.465146732692 91498.4677541949 + 2.465146732692 91498.4677541950 2.846854009979 100790.9077792780 3.237761017640 109328.8673393265 0.184017269619 5533.7642625156 @@ -54,7 +54,7 @@ 2.371781077026 32370.2207739860 2.804155258043 36443.1705840414 3.242597240653 40234.2417654140 - 4.157316912590 46885.2381481763 + 4.157316912590 46885.2381481764 0.000000084257 0.0448030269 0.186600129626 7807.2474468017 0.375000148952 12797.6239052043 diff --git a/mytest/saver_101.sel b/mytest/saver_101.sel index db3ae06c5..e181b59b6 100644 --- a/mytest/saver_101.sel +++ b/mytest/saver_101.sel @@ -1,8 +1,8 @@ Mu SC - 0.671228159633 52900.2518769031 - 0.671228159633 52900.2518769031 + 0.671228159633 52900.2518769032 + 0.671228159633 52900.2518769032 1.396394877341 85145.7114797647 2.083235515104 134404.7277374307 - 1.396394877341 85145.7114797641 - 2.083235515104 134404.7277374169 + 1.396394877341 85145.7114797642 + 2.083235515104 134404.7277374170 2.083235515104 134404.7277374301 diff --git a/mytest/seaw_0_200C_101.sel b/mytest/seaw_0_200C_101.sel index 46215d34e..36c59a6f1 100644 --- a/mytest/seaw_0_200C_101.sel +++ b/mytest/seaw_0_200C_101.sel @@ -1,25 +1,25 @@ Mu SC Viscosity 0.670495522551 52865.3643912739 0.9602938435 - 0.677353513645 28405.5818232866 1.9106378474 - 0.671763868589 47711.2063450835 1.0784574230 + 0.677353513645 28405.5818232867 1.9106378474 + 0.671763868589 47711.2063450836 1.0784574230 0.666720247041 68828.1399773721 0.7080969453 - 0.661483324182 90662.8672242771 0.5085043595 - 0.656014700548 112201.0086927931 0.3880559228 + 0.661483324182 90662.8672242772 0.5085043595 + 0.656014700548 112201.0086927932 0.3880559228 0.650650370079 132560.0883437324 0.3096991658 0.645836512417 151078.2555077298 0.2558703733 - 0.642003235938 167363.1192580235 0.2172416816 - 0.639516246476 181273.1297911533 0.1884747894 - 0.638683325573 192880.9646614737 0.1663144530 - 0.639718273383 202448.9918827593 0.1486467672 - 0.670495522551 52865.3643912738 0.9602938435 - 0.729658113503 56857.1077502886 0.9667266092 - 0.800353635274 61527.1345452698 0.9745001157 + 0.642003235938 167363.1192580236 0.2172416816 + 0.639516246476 181273.1297911534 0.1884747894 + 0.638683325573 192880.9646614739 0.1663144530 + 0.639718273383 202448.9918827594 0.1486467672 + 0.670495522551 52865.3643912739 0.9602938435 + 0.729658113503 56857.1077502887 0.9667266092 + 0.800353635274 61527.1345452699 0.9745001157 0.886327193359 67065.4487787365 0.9840840913 0.993144514881 73739.5918953321 0.9961965740 1.129452339081 81937.5778230805 1.0119925369 1.309454834421 92241.1658302811 1.0334545496 1.558237903138 105554.0274505763 1.0642913649 - 1.924671658869 123322.3116238423 1.1123215438 - 2.518409508871 147830.3657196945 1.1972532946 - 3.647424103741 181619.8437296850 1.3862845863 - 6.640474167972 211395.1374169295 2.1205947264 + 1.924671658869 123322.3116238422 1.1123215438 + 2.518409508871 147830.3657196946 1.1972532946 + 3.647424103741 181619.8437296851 1.3862845863 + 6.640474167972 211395.1374169296 2.1205947264 diff --git a/mytest/seaw_101.sel b/mytest/seaw_101.sel index 57e7ddcab..0d8feb04f 100644 --- a/mytest/seaw_101.sel +++ b/mytest/seaw_101.sel @@ -6,8 +6,8 @@ 0.723595738466 42405.9411600117 1.2215278775 0.723595603292 47461.3114484443 1.0777207751 0.723595449675 52637.4368371754 0.9594923471 - 0.723595279239 57918.0842944087 0.8609774313 - 0.723595093210 63287.8757936229 0.7779282410 + 0.723595279239 57918.0842944088 0.8609774313 + 0.723595093210 63287.8757936230 0.7779282410 0.723594892304 68732.0448572314 0.7072031125 0.723594676572 74236.3064283464 0.6464346004 0.723594445155 79786.8110921014 0.5938085562 diff --git a/mytest/seaw_Fabuss_101.sel b/mytest/seaw_Fabuss_101.sel index ea48278ee..387aabd58 100644 --- a/mytest/seaw_Fabuss_101.sel +++ b/mytest/seaw_Fabuss_101.sel @@ -1,31 +1,31 @@ Mu SC Viscosity 0.657933320178 51824.2886146119 0.9598900754 - 0.983303242063 72806.5684604025 0.9971052302 + 0.983303242063 72806.5684604026 0.9971052302 1.308070439671 91656.0597334688 1.0366223732 1.632517550082 108609.4587776685 1.0785718920 1.956801368341 123826.7494978722 1.1230818352 0.653692706111 67480.8336598059 0.7074387209 - 0.977599136550 94595.1523942823 0.7362863567 + 0.977599136550 94595.1523942824 0.7362863567 1.301118520228 118877.1311121967 0.7666634370 1.624485966374 140670.3785422705 0.7986361304 1.947830712474 160211.1868517737 0.8322734183 - 0.644586304919 104941.8231845351 0.4126352937 + 0.644586304919 104941.8231845352 0.4126352937 0.965462419513 146750.1112474646 0.4309564226 - 1.286391146199 184067.0021593170 0.4500413804 + 1.286391146199 184067.0021593169 0.4500413804 1.607450162403 217488.5061798154 0.4698972598 1.928846667784 247450.6881099705 0.4905468011 0.639265980150 130420.9035987646 0.3092319257 - 0.958489786124 182367.2753971784 0.3235067579 - 1.278038921054 228751.1338930760 0.3383067518 + 0.958489786124 182367.2753971785 0.3235067579 + 1.278038921054 228751.1338930762 0.3383067518 1.597993170291 270336.4198330716 0.3536329463 - 1.918399457162 307663.6632678571 0.3694886440 - 0.636860320157 153583.7070921773 0.2447552270 - 0.955884896262 214980.9783385081 0.2563610677 - 1.275480663059 269917.4328516428 0.2683455288 + 1.918399457162 307663.6632678573 0.3694886440 + 0.636860320157 153583.7070921772 0.2447552270 + 0.955884896262 214980.9783385082 0.2563610677 + 1.275480663059 269917.4328516427 0.2683455288 1.595665256698 319279.2167354809 0.2807075840 1.916452340167 363697.0854341474 0.2934472063 - 0.639412707503 174176.3158789899 0.2017980950 - 0.960652175335 244283.3874001370 0.2115489008 + 0.639412707503 174176.3158789900 0.2017980950 + 0.960652175335 244283.3874001371 0.2115489008 1.282755649128 307237.3812444135 0.2215826270 - 1.605613435933 363982.7482417366 0.2318970171 + 1.605613435933 363982.7482417367 0.2318970171 1.929139070913 415196.5283744007 0.2424898841 diff --git a/mytest/seaw_SC_101.sel b/mytest/seaw_SC_101.sel index c6e8619a8..c2f5bc7b5 100644 --- a/mytest/seaw_SC_101.sel +++ b/mytest/seaw_SC_101.sel @@ -1,20 +1,20 @@ Mu SC - 0.670406016800 52856.9980585839 + 0.670406016800 52856.9980585840 0.677252033803 28400.8964905655 - 0.675731648428 32989.7878686026 + 0.675731648428 32989.7878686027 0.674312648115 37750.9368086592 0.672967489774 42662.1466068021 0.671672052513 47703.5972349970 0.670406016716 52856.9980551410 0.669152890828 58104.9774900632 - 0.667899853705 63430.6737362171 + 0.667899853705 63430.6737362172 0.666637502641 68817.4885296842 0.651827792366 32754.2964409228 0.653005421729 37117.4525392169 0.653808001509 41594.0818639651 - 0.654336282253 46170.0995905843 + 0.654336282253 46170.0995905844 0.654656420877 50832.2613199920 0.654813035554 55567.8328164002 0.654837082498 60364.3923156076 0.654750729857 65209.7280320945 - 0.654570446938 70134.9799486973 + 0.654570446938 70134.9799486974 diff --git a/mytest/seaw_anhyd_101.sel b/mytest/seaw_anhyd_101.sel index 99cd59190..d96deb28a 100644 --- a/mytest/seaw_anhyd_101.sel +++ b/mytest/seaw_anhyd_101.sel @@ -2,12 +2,12 @@ 0.670036490590 52927.9222640907 0.673894374874 37850.4641859973 0.668526198503 59340.4833000797 - 0.663204881681 82152.5304787165 + 0.663204881681 82152.5304787164 0.657578513384 105064.0520787347 0.651917461432 126971.5196060066 0.646725084060 147018.3253391695 0.642508176693 164665.8717449465 - 0.639703659767 179698.3002665151 + 0.639703659767 179698.3002665152 0.638678298181 192169.6549596845 0.639692626787 202369.6271925872 0.662884049176 40004.1737517931 @@ -16,7 +16,7 @@ 0.653918631327 104123.5745924713 0.649923082300 125005.6105653706 0.646159356888 144182.2729939345 - 0.643099842731 161146.3799290666 + 0.643099842731 161146.3799290667 0.641158168162 175676.9118380572 0.640684216537 187790.8849054661 0.641920625389 197678.7950406792 diff --git a/mytest/spec_cond_101.sel b/mytest/spec_cond_101.sel index 2076a6375..0a52cc2d2 100644 --- a/mytest/spec_cond_101.sel +++ b/mytest/spec_cond_101.sel @@ -1,2 +1,2 @@ Mu SC - 3.000000004899 195800.2997108941 + 3.000000004899 195800.2997108942 diff --git a/mytest/stuyfz_101.sel b/mytest/stuyfz_101.sel index 5bf2cdbd6..715f89ba5 100644 --- a/mytest/stuyfz_101.sel +++ b/mytest/stuyfz_101.sel @@ -115,20 +115,20 @@ 0.086456211810 6967.2717138076 0.097144446747 7955.6818914828 0.111289785865 8663.5110506133 - 0.140591978635 10104.5926040876 + 0.140591978635 10104.5926040877 0.133498084409 10157.1986333157 0.170354370891 11901.5798269199 0.173089853388 13041.8326969397 0.182894071635 13327.6287927031 0.201399206479 14194.7884769383 0.223691874600 15517.8877724329 - 0.239002400835 16860.7319705629 + 0.239002400835 16860.7319705628 0.263599345145 18293.8704796812 0.276872172728 19952.6946334314 0.310041179142 19718.6869289487 0.329831775407 22200.4586176183 0.339626079513 23598.6711091314 - 0.347178516747 24054.3808193944 + 0.347178516747 24054.3808193945 0.356175853881 25482.3347997300 0.402021334762 26018.9782541258 0.393023131510 27842.9282106778 @@ -217,7 +217,7 @@ 0.100455407186 6914.7836324881 0.140860536674 8699.8304020522 0.078226091817 5417.2241494880 - 0.140174993921 10479.7166732403 + 0.140174993921 10479.7166732402 0.095713537467 7234.5864965767 0.064646074356 4913.4624919570 0.098290483619 7689.7705795763 @@ -225,7 +225,7 @@ 0.258772507350 19666.9329952927 0.183549028247 14220.8749776918 0.355647727342 26417.1058522471 - 6.611049310220 220901.9045359030 + 6.611049310220 220901.9045359029 0.062632307493 5336.0847929429 0.023502287788 1855.1524713229 0.042508259900 3599.9750441785 diff --git a/mytest/surf_related_101.sel b/mytest/surf_related_101.sel index 430bbd805..eda8d9139 100644 --- a/mytest/surf_related_101.sel +++ b/mytest/surf_related_101.sel @@ -10,16 +10,16 @@ 0.000000100661 0.0546997340 0.000000100645 0.0546913819 0.000000100645 0.0546913819 - 0.247338660356 83990.3618161674 + 0.247338660356 83990.3618161675 0.247338660392 83990.3618162426 0.000000100661 0.0546997340 0.000000100645 0.0546914008 - 0.670516353244 131243.6629663479 + 0.670516353244 131243.6629663480 0.000000100661 0.0546997340 0.000000100645 0.0546913819 0.000000100645 0.0546913819 0.247683249019 84209.9752525938 - 0.247683249081 84209.9752536029 + 0.247683249081 84209.9752536030 0.000000100661 0.0546997340 0.000000100645 0.0546914008 0.707886123544 133596.5904218185 diff --git a/mytest/surf_related_warnings_101.sel b/mytest/surf_related_warnings_101.sel index 69d3d8941..cbe0cc38e 100644 --- a/mytest/surf_related_warnings_101.sel +++ b/mytest/surf_related_warnings_101.sel @@ -10,7 +10,7 @@ 0.001000104163 122.9171088057 0.001000104163 122.9171088056 0.001000104163 122.9171088056 - 4.663852652675 912464.3332685730 + 4.663852652675 912464.3332685733 0.001000104163 122.9171088057 0.001000104163 122.9171088039 0.001000104163 122.9171088039 diff --git a/mytest/surf_total_101.sel b/mytest/surf_total_101.sel index 9bb671eaa..5899b380a 100644 --- a/mytest/surf_total_101.sel +++ b/mytest/surf_total_101.sel @@ -1,6 +1,6 @@ Mu SC 0.181980658675 36876.6725439218 1.179249293263 231983.4025978026 - 1.179249293272 231983.4025976979 - 1.179249293272 231983.4025976861 - 1.175053863748 231760.7244169160 + 1.179249293272 231983.4025976981 + 1.179249293272 231983.4025976863 + 1.175053863748 231760.7244169161 diff --git a/mytest/sys_equi_fix_101.sel b/mytest/sys_equi_fix_101.sel index 6c3bef555..02a73c6f9 100644 --- a/mytest/sys_equi_fix_101.sel +++ b/mytest/sys_equi_fix_101.sel @@ -1,4 +1,4 @@ Mu SC - 0.300000039210 19352.9825123166 + 0.300000039210 19352.9825123167 0.570718966011 35155.6324389805 0.570718966147 35155.6324386640 diff --git a/mytest/sys_ex_101.sel b/mytest/sys_ex_101.sel index 3afac621f..fbf256a35 100644 --- a/mytest/sys_ex_101.sel +++ b/mytest/sys_ex_101.sel @@ -1,4 +1,4 @@ Mu SC 0.363093656168 30272.7486431882 - 0.363093656174 30272.7486431628 + 0.363093656174 30272.7486431629 0.363093656174 30272.7486431725 diff --git a/mytest/t2_101.sel b/mytest/t2_101.sel index e29ce01ff..d9149de38 100644 --- a/mytest/t2_101.sel +++ b/mytest/t2_101.sel @@ -4,7 +4,7 @@ 0.157331069278 9624.6575195766 0.154682114036 15519.5665098294 0.150046389721 22047.8588052813 - 0.142602929646 28718.0410711803 + 0.142602929646 28718.0410711804 0.132041491086 35159.4056258381 0.119407539568 41783.8774900974 0.107169005002 59667.2123543183 diff --git a/mytest/transport.dl_101.sel b/mytest/transport.dl_101.sel index 048ad15d9..45f6ba360 100644 --- a/mytest/transport.dl_101.sel +++ b/mytest/transport.dl_101.sel @@ -21,12 +21,12 @@ 0.067073735099 4308.1623032466 0.049835819566 3282.5240392179 0.004835314485 361.6754254204 - 0.206413052448 11268.0641585930 + 0.206413052448 11268.0641585931 0.158270754708 9008.6952739118 0.098395795658 6002.0038049854 0.054885477653 3574.3946673629 0.048290512610 3182.7175881557 - 0.200033139390 10961.4625507432 + 0.200033139390 10961.4625507433 0.185083983998 10306.8465761434 0.119126926914 7084.0571590667 0.070497769561 4474.5512698821 @@ -90,13 +90,13 @@ 0.187705525901 10261.4096171721 0.181185734658 10011.5378543120 0.182352037169 10122.2179818881 - 0.182682651545 10156.6935857307 + 0.182682651545 10156.6935857306 0.203062858529 11119.6635791756 0.194496914958 10607.1926711685 0.180862803351 9972.1824355846 0.181613675361 10063.3788459521 0.182400547912 10134.3849172106 - 0.203145795630 11120.3734754958 + 0.203145795630 11120.3734754959 0.199682248124 10867.1227577097 0.181375684478 10003.0947864004 0.181277152129 10024.2264049502 diff --git a/mytest/transport_101.sel b/mytest/transport_101.sel index 2ca1d817f..040639088 100644 --- a/mytest/transport_101.sel +++ b/mytest/transport_101.sel @@ -55,14 +55,14 @@ 0.183735276864 10194.7479438867 0.181642193668 10032.6591337464 0.177964990929 9581.0347251171 - 0.121777275907 6976.2562089170 + 0.121777275907 6976.2562089171 0.191713714067 10710.7331088448 0.183884348942 10208.1256779909 0.182171579335 10082.8125609584 0.179851725978 9848.5082124880 0.126558652458 7112.4669155698 0.195983946821 11068.8515183329 - 0.186524247558 10471.7588663546 + 0.186524247558 10471.7588663545 0.182548870391 10117.4346063105 0.180908957306 9964.2215940313 0.152188678281 8415.1027570735 @@ -78,7 +78,7 @@ 0.180085424977 9873.0191219126 0.201235194953 11115.4176204676 0.191268774606 10740.1514656268 - 0.188450284586 10701.6814789336 + 0.188450284586 10701.6814789337 0.188343656686 10699.6678846476 0.183365535931 10220.6258115478 0.202199030025 11124.9357883114 @@ -90,7 +90,7 @@ 0.201125023125 11061.9055116872 0.187933663434 10640.6316249216 0.188529575589 10715.2299676012 - 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1.717199775392 96047.9691131400 0.9683498208 - 1.799999769467 100214.1616154230 0.9725859084 + 1.717199775392 96047.9691131401 0.9683498208 + 1.799999769467 100214.1616154231 0.9725859084 2.090999748840 114631.1348742035 0.9880743606 - 2.112599747314 115686.4440470523 0.9892635245 + 2.112599747314 115686.4440470524 0.9892635245 0.150599763419 17081.6295068680 0.5541907028 0.299999614914 30883.8650842225 0.5603726295 0.302099613306 31068.5408975644 0.5604577405 @@ -102,30 +102,30 @@ 1.499999175221 124858.8264835655 0.6081672358 1.799999107616 146733.3647167884 0.6204251598 2.099999043017 168076.9058338378 0.6329300549 - 2.142899033910 171083.2744063094 0.6347413082 + 2.142899033910 171083.2744063095 0.6347413082 2.360998987857 186181.3495617378 0.6440489797 2.399998979647 188847.5058776065 0.6457318702 - 2.699998916472 208999.0339777170 0.6588851261 - 2.823298890410 217091.1580452225 0.6644069759 - 2.867998880938 219996.4782366688 0.6664268849 + 2.699998916472 208999.0339777172 0.6588851261 + 2.823298890410 217091.1580452226 0.6644069759 + 2.867998880938 219996.4782366690 0.6664268849 2.943898864820 224894.5586617523 0.6698796281 0.150599570091 19528.9127433929 0.4732613776 - 0.299999345280 35198.0329586222 0.4791356521 + 0.299999345280 35198.0329586223 0.4791356521 0.302099342840 35407.2679323582 0.4792164960 0.453899194768 50046.5779203745 0.4849932986 0.599999086672 63520.3810789447 0.4904762253 0.719399013232 74253.2599743312 0.4949291838 0.899998918564 90162.1976139573 0.5016437061 1.093198831755 106858.8933347626 0.5088227940 - 1.199998788169 115970.8708594483 0.5127967857 + 1.199998788169 115970.8708594484 0.5127967857 1.499998676706 141165.0710756098 0.5240046078 1.709098605277 158385.7413547173 0.5318729870 1.799998575254 165783.7537777433 0.5353118648 2.099998478979 189805.6142636300 0.5467557086 - 2.106298476990 190303.3931225647 0.5469977518 + 2.106298476990 190303.3931225646 0.5469977518 2.399998385066 213189.6990299076 0.5583721311 2.498398354467 220713.1088172126 0.5622262088 - 2.699998291807 235890.7195094918 0.5701989514 - 2.943898215711 253812.8638118200 0.5799975999 - 3.046498183515 261203.1517353164 0.5841750096 + 2.699998291807 235890.7195094920 0.5701989514 + 2.943898215711 253812.8638118202 0.5799975999 + 3.046498183515 261203.1517353166 0.5841750096 3.149998150889 268566.6044964233 0.5884251592 diff --git a/mytest/zeta_101.sel b/mytest/zeta_101.sel index 02403cb09..1df77c3d0 100644 --- a/mytest/zeta_101.sel +++ b/mytest/zeta_101.sel @@ -1,47 +1,47 @@ Mu SC 0.010007571873 1409.9995618388 - 0.011137480561 1671.6942234530 - 0.010641517332 1556.9218097954 - 0.010363567575 1492.5220854020 - 0.010207571788 1456.3535352821 - 0.010119947091 1436.0294897730 - 0.010070703364 1424.6055298795 - 0.010043021514 1418.1833225388 - 0.010027458030 1414.5728327595 - 0.010018707067 1412.5431966521 - 0.010013786408 1411.4024831023 - 0.010011019507 1410.7617110620 - 0.010009463747 1410.4022670074 - 0.010008589138 1410.2014139955 - 0.010008097724 1410.0904752038 - 0.010007822093 1410.0314386598 - 0.010007668568 1410.0040314380 - 0.010007587613 1409.9990797197 - 0.010007598540 1410.0202188091 - 0.010007750825 1410.0798609562 - 0.010008028628 1410.1903468988 - 0.010008515988 1410.3880004667 - 0.010009375417 1410.7396747703 - 0.010010897184 1411.3648172017 - 0.010013597666 1412.4760971897 - 0.010018395151 1414.4518450581 - 0.010026922712 1417.9649628740 - 0.010042084888 1424.2122893186 - 0.010069048509 1435.3227907577 - 0.010117007368 1455.0843904293 - 0.010202328765 1490.2394292434 - 0.010354175251 1552.7975149111 - 0.010624582206 1664.1764170869 - 0.011106619435 1862.6492688420 - 0.011967379411 2216.8266150775 - 0.013508501679 2850.2680859343 - 0.016278339088 3986.7689583686 - 0.021281036099 6033.9602114373 - 0.030365469739 9736.7603522229 - 0.046942281894 16454.6447890517 - 0.077290338423 28650.3623068068 - 0.132911556729 50720.6214385913 - 0.234741581482 90325.9160655729 - 0.420647246877 160275.2066888565 - 0.758763646331 280398.5605477925 - 1.371230852839 476514.3601620619 + 0.011137480561 1671.6932805042 + 0.010641517332 1556.9209113362 + 0.010363567575 1492.5212126230 + 0.010207571788 1456.3526771652 + 0.010119947091 1436.0286399732 + 0.010070703364 1424.6046847798 + 0.010043021514 1418.1824800893 + 0.010027458030 1414.5719918023 + 0.010018707067 1412.5423565346 + 0.010013786408 1411.4016434569 + 0.010011019507 1410.7608716817 + 0.010009463747 1410.4014277757 + 0.010008589138 1410.2005748467 + 0.010008097724 1410.0896361003 + 0.010007822093 1410.0305995799 + 0.010007668568 1410.0031923680 + 0.010007587613 1409.9982406492 + 0.010007598540 1410.0193797265 + 0.010007750825 1410.0790218444 + 0.010008028628 1410.1895077329 + 0.010008515988 1410.3871612037 + 0.010009375417 1410.7388353342 + 0.010010897184 1411.3639774575 + 0.010013597666 1412.4752568978 + 0.010018395151 1414.4510037925 + 0.010026922712 1417.9641198781 + 0.010042084888 1424.2114432489 + 0.010069048509 1435.3219392315 + 0.010117007368 1455.0835292303 + 0.010202328765 1490.2385509383 + 0.010354175251 1552.7966064801 + 0.010624582206 1664.1754559818 + 0.011106619435 1862.6482167483 + 0.011967379411 2216.8254088675 + 0.013508501679 2850.2666263450 + 0.016278339088 3986.7670989001 + 0.021281036099 6033.9577508310 + 0.030365469739 9736.7570301246 + 0.046942281894 16454.6402783680 + 0.077290338423 28650.3561976951 + 0.132911556729 50720.6132198028 + 0.234741581482 90325.9051212939 + 0.420647246877 160275.1923453393 + 0.758763646331 280398.5422353934 + 1.371230852839 476514.3378043122 From db9b849897f3bf4415e2cc032ad0443d066d66fe Mon Sep 17 00:00:00 2001 From: "Charlton, Scott R." Date: Tue, 28 May 2024 13:41:42 -0600 Subject: [PATCH 06/10] [phreeqc3] Added convert_units to TESTS --- mytest/CMakeLists.txt | 1 + 1 file changed, 1 insertion(+) diff --git a/mytest/CMakeLists.txt b/mytest/CMakeLists.txt index 4e9f882a3..ad1f98153 100644 --- a/mytest/CMakeLists.txt +++ b/mytest/CMakeLists.txt @@ -76,6 +76,7 @@ set(TESTS colt5 comments connect_graph + convert_units count_database_species count_database_species_core10 Cub From c8f924886174b816edb7e0ded9354948844f735d Mon Sep 17 00:00:00 2001 From: "Charlton, Scott R." Date: Tue, 28 May 2024 15:19:52 -0600 Subject: [PATCH 07/10] [phreeqc3] Made it so tests can be run in parallel --- .gitignore | 5 +- mytest/convert_units.out | 1 + mytest/kinetic_rates.inc | 176 ----------------------------------- mytest/kinetic_rates_carbfix | 6 +- mytest/rho_MgCaCl | 4 +- mytest/rho_MgNaCl | 4 +- 6 files changed, 12 insertions(+), 184 deletions(-) delete mode 100644 mytest/kinetic_rates.inc diff --git a/.gitignore b/.gitignore index b4f68d7e5..7af8f18c6 100644 --- a/.gitignore +++ b/.gitignore @@ -96,13 +96,16 @@ /mytest/ex8.sel /mytest/k10i.dmp 1 /mytest/k10i.prn +/mytest/kinetic_rates.inc +/mytest/kinetic_rates_carbfix.inc /mytest/list_of_files.txt /mytest/make.out /mytest/out /mytest/out1 /mytest/phreeqc.log /mytest/reldiff.exe -/mytest/rho24.prn +/mytest/rho24_MgCaCl +/mytest/rho24_MgNaCl /mytest/rho49.prn /mytest/rho5.prn /mytest/rho74.prn diff --git a/mytest/convert_units.out b/mytest/convert_units.out index 79689c792..580c2f1d8 100644 --- a/mytest/convert_units.out +++ b/mytest/convert_units.out @@ -1,3 +1,4 @@ +WARNING: Database file from DATABASE keyword is used; command line argument ignored. Input file: convert_units Output file: convert_units.out Database file: ../database/phreeqc.dat diff --git a/mytest/kinetic_rates.inc b/mytest/kinetic_rates.inc deleted file mode 100644 index 7b0a70b63..000000000 --- a/mytest/kinetic_rates.inc +++ /dev/null @@ -1,176 +0,0 @@ - - -USE solution 1 -EQUILIBRIUM_PHASES 1 - LiCl - Fix_pH -0 LiOH 10 -USE kinetics 1 -END -USE solution 1 -EQUILIBRIUM_PHASES 1 - LiCl - Fix_pH -5.0000e-01 LiOH 10 -USE kinetics 1 -END -USE solution 1 -EQUILIBRIUM_PHASES 1 - LiCl - Fix_pH -1 LiOH 10 -USE kinetics 1 -END -USE solution 1 -EQUILIBRIUM_PHASES 1 - LiCl - Fix_pH -1.5000e+00 LiOH 10 -USE kinetics 1 -END -USE solution 1 -EQUILIBRIUM_PHASES 1 - LiCl - Fix_pH -2 LiOH 10 -USE kinetics 1 -END -USE solution 1 -EQUILIBRIUM_PHASES 1 - LiCl - Fix_pH -2.5000e+00 LiOH 10 -USE kinetics 1 -END -USE solution 1 -EQUILIBRIUM_PHASES 1 - LiCl - Fix_pH -3 LiOH 10 -USE kinetics 1 -END -USE solution 1 -EQUILIBRIUM_PHASES 1 - LiCl - Fix_pH -3.5000e+00 LiOH 10 -USE kinetics 1 -END -USE solution 1 -EQUILIBRIUM_PHASES 1 - LiCl - Fix_pH -4 LiOH 10 -USE kinetics 1 -END -USE solution 1 -EQUILIBRIUM_PHASES 1 - LiCl - Fix_pH -4.5000e+00 LiOH 10 -USE kinetics 1 -END -USE solution 1 -EQUILIBRIUM_PHASES 1 - LiCl - Fix_pH -5 LiOH 10 -USE kinetics 1 -END -USE solution 1 -EQUILIBRIUM_PHASES 1 - LiCl - Fix_pH -5.5000e+00 LiOH 10 -USE kinetics 1 -END -USE solution 1 -EQUILIBRIUM_PHASES 1 - LiCl - Fix_pH -6 LiOH 10 -USE kinetics 1 -END -USE solution 1 -EQUILIBRIUM_PHASES 1 - LiCl - Fix_pH -6.5000e+00 LiOH 10 -USE kinetics 1 -END -USE solution 1 -EQUILIBRIUM_PHASES 1 - LiCl - Fix_pH -7 LiOH 10 -USE kinetics 1 -END -USE solution 1 -EQUILIBRIUM_PHASES 1 - LiCl - Fix_pH -7.5000e+00 LiOH 10 -USE kinetics 1 -END -USE solution 1 -EQUILIBRIUM_PHASES 1 - LiCl - Fix_pH -8 LiOH 10 -USE kinetics 1 -END -USE solution 1 -EQUILIBRIUM_PHASES 1 - LiCl - Fix_pH -8.5000e+00 LiOH 10 -USE kinetics 1 -END -USE solution 1 -EQUILIBRIUM_PHASES 1 - LiCl - Fix_pH -9 LiOH 10 -USE kinetics 1 -END -USE solution 1 -EQUILIBRIUM_PHASES 1 - LiCl - Fix_pH -9.5000e+00 LiOH 10 -USE kinetics 1 -END -USE solution 1 -EQUILIBRIUM_PHASES 1 - LiCl - Fix_pH -10 LiOH 10 -USE kinetics 1 -END -USE solution 1 -EQUILIBRIUM_PHASES 1 - LiCl - Fix_pH -1.0500e+01 LiOH 10 -USE kinetics 1 -END -USE solution 1 -EQUILIBRIUM_PHASES 1 - LiCl - Fix_pH -11 LiOH 10 -USE kinetics 1 -END -USE solution 1 -EQUILIBRIUM_PHASES 1 - LiCl - Fix_pH -1.1500e+01 LiOH 10 -USE kinetics 1 -END -USE solution 1 -EQUILIBRIUM_PHASES 1 - LiCl - Fix_pH -12 LiOH 10 -USE kinetics 1 -END -USE solution 1 -EQUILIBRIUM_PHASES 1 - LiCl - Fix_pH -1.2500e+01 LiOH 10 -USE kinetics 1 -END -USE solution 1 -EQUILIBRIUM_PHASES 1 - LiCl - Fix_pH -13 LiOH 10 -USE kinetics 1 -END -USE solution 1 -EQUILIBRIUM_PHASES 1 - LiCl - Fix_pH -1.3500e+01 LiOH 10 -USE kinetics 1 -END -USE solution 1 -EQUILIBRIUM_PHASES 1 - LiCl - Fix_pH -14 LiOH 10 -USE kinetics 1 -END diff --git a/mytest/kinetic_rates_carbfix b/mytest/kinetic_rates_carbfix index 85d1e40b1..6e93aa9cb 100644 --- a/mytest/kinetic_rates_carbfix +++ b/mytest/kinetic_rates_carbfix @@ -33,7 +33,7 @@ PHASES # LiBr; LiBr = Li+ + Br-; -log_k -20 # (very) unsoluble phase with base cation and acid anion, permits to use HBr or LiOH as reactant LiCl; LiCl = Li+ + Cl-; -log_k -20 # (very) unsoluble phase with base cation and acid anion, permits to use HBr or LiOH as reactant SELECTED_OUTPUT 1 - -file kinetic_rates.inc + -file kinetic_rates_carbfix.inc -reset false USER_PUNCH 1 # write out the pH's to equilibrate... 10 FOR i = 0 to 14 STEP 0.5 @@ -56,7 +56,7 @@ USER_GRAPH 1 -axis_scale sy_axis -14 -9 10 graph_x -la("H+") 20 graph_sy log10(tot("Al")) -INCLUDE$ kinetic_rates.inc +INCLUDE$ kinetic_rates_carbfix.inc END @@ -66,7 +66,7 @@ USER_GRAPH 1 -headings Albite_data 10 data 1.1, 2.05, 2.45, 2.9, 3, 3.5, 4.1, 5.1, 5.35, 5.47, 5.63, 5.63, 5.73, 7.73, 9.95, 9.95, 9.95, 10.6, 11.2, 11.55, 12.3 -20 data -10.25, -10.55, -10.82, -11.25, -11.1, -11.4, -11.47, -11.82, -11.75, -11.65, -11.83, -11.92, -11.92, -11.83, -10.97, -11.05, -11.13, -10.95, -10.55, -10.6, -10.38 # Chou, L., Wollast, R., 1985. Steady-state kinetics and dissolution mechanisms of albite. Am. J. Sci. 285, 963–993. +20 data -10.25, -10.55, -10.82, -11.25, -11.1, -11.4, -11.47, -11.82, -11.75, -11.65, -11.83, -11.92, -11.92, -11.83, -10.97, -11.05, -11.13, -10.95, -10.55, -10.6, -10.38 # Chou, L., Wollast, R., 1985. Steady-state kinetics and dissolution mechanisms of albite. Am. J. Sci. 285, 963�993. 30 restore 10 : dim ph(21) : for i = 1 to step_no : read ph(i) : next i 40 restore 20 : dim lk(21) : for i = 1 to step_no : read lk(i) : next i 50 i = step_no : plot_xy ph(i), lk(i), line_width = 0, color = Black, y_axis = 2, symbol_size = 10, symbol = Circle diff --git a/mytest/rho_MgCaCl b/mytest/rho_MgCaCl index 879ec94cc..17a77535a 100644 --- a/mytest/rho_MgCaCl +++ b/mytest/rho_MgCaCl @@ -12,7 +12,7 @@ USER_PUNCH 101 SOLUTION 1; pH 7 charge SOLUTION 1; pH 7 charge -SELECTED_OUTPUT; -file rho24.prn; -reset false; -selected_out true +SELECTED_OUTPUT; -file rho24_MgCaCl.prn; -reset false; -selected_out true USER_GRAPH; -active false USER_PUNCH # from 1 to 18. @@ -57,7 +57,7 @@ rho_m(11), rho_m(12), rho_m(13), rho_m(14), rho_m(15), rho_m(16), rho_m(17), rho END PRINT; -selected_out false; -echo_input false -INCLUDE$ rho24.prn +INCLUDE$ rho24_MgCaCl.prn END solution 1 USER_GRAPH diff --git a/mytest/rho_MgNaCl b/mytest/rho_MgNaCl index f274682f7..c40c155a5 100644 --- a/mytest/rho_MgNaCl +++ b/mytest/rho_MgNaCl @@ -16,7 +16,7 @@ Na+ = Na+ # for calculating densities (rho) when I > 3... # -Vm 1.403 -2.285 4.419 -2.726 -5.125e-5 2.0 0.162 47.67 -3.09e-3 0.4 SOLUTION 1; pH 7 charge -SELECTED_OUTPUT; -file rho24.prn; -reset false +SELECTED_OUTPUT; -file rho24_MgNaCl.prn; -reset false PRINT; -selected_out true USER_GRAPH; -active false USER_PUNCH @@ -62,7 +62,7 @@ rho_m(11), rho_m(12), rho_m(13), rho_m(14), rho_m(15), rho_m(16), rho_m(17), rho END PRINT; -selected_out false; -echo_input false -INCLUDE$ rho24.prn +INCLUDE$ rho24_MgNaCl.prn END solution 1 USER_GRAPH From 067ebd9b74d1bfa021ac71c887bbfe88560eec89 Mon Sep 17 00:00:00 2001 From: "Charlton, Scott R." Date: Tue, 28 May 2024 15:35:31 -0600 Subject: [PATCH 08/10] Re-added long_memcheck to cmemcheck --- cmemcheck.cmake | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cmemcheck.cmake b/cmemcheck.cmake index f3262d264..9f16e45d4 100644 --- a/cmemcheck.cmake +++ b/cmemcheck.cmake @@ -25,9 +25,9 @@ ctest_update() ctest_configure(OPTIONS "-DPHRQC_TESTING:BOOL=ON;-DPHRQC_ENABLE_REGRESSION_TESTING:BOOL=ON") ctest_build() if(${CMAKE_VERSION} VERSION_LESS "3.29") - ctest_memcheck(EXCLUDE "numdiff" EXCLUDE_LABEL "long_memcheck" PARALLEL_LEVEL 2) + ctest_memcheck(EXCLUDE "numdiff" PARALLEL_LEVEL 2) else() - ctest_memcheck(EXCLUDE "numdiff" EXCLUDE_LABEL "long_memcheck" PARALLEL_LEVEL) + ctest_memcheck(EXCLUDE "numdiff" PARALLEL_LEVEL) endif() ##ctest_coverage() ctest_submit() From 9cb289b70f3440f9d48ede64421b875579dab8d0 Mon Sep 17 00:00:00 2001 From: "Charlton, Scott R." Date: Tue, 28 May 2024 16:37:00 -0600 Subject: [PATCH 09/10] [phreeqc3] Made it so tests can be run in parallel --- .gitignore | 24 +- mytest/CMakeLists.txt | 2 +- mytest/kinetic_rates_carbfix.out | 6 +- mytest/rho25.prn | 2126 ------------------------------ mytest/rho_CaKMgNaCl | 16 +- mytest/rho_CaNaCl | 16 +- mytest/rho_MgCaCl | 16 +- mytest/rho_MgNaCl | 16 +- 8 files changed, 50 insertions(+), 2172 deletions(-) delete mode 100644 mytest/rho25.prn diff --git a/.gitignore b/.gitignore index 7af8f18c6..f056ef3c2 100644 --- a/.gitignore +++ b/.gitignore @@ -104,16 +104,20 @@ /mytest/out1 /mytest/phreeqc.log /mytest/reldiff.exe -/mytest/rho24_MgCaCl -/mytest/rho24_MgNaCl -/mytest/rho49.prn -/mytest/rho5.prn -/mytest/rho74.prn -/mytest/rho99.prn -/mytest/rhoCaKMgNaCl15.prn -/mytest/rhoCaKMgNaCl25.prn -/mytest/rhoCaKMgNaCl35.prn -/mytest/rhoCaKMgNaCl45.prn +/mytest/rho_MgCaCl.24.prn +/mytest/rho_MgNaCl.24.prn +/mytest/rho_MgCaCl.49.prn +/mytest/rho_MgNaCl.49.prn +/mytest/rho_MgCaCl.5.prn +/mytest/rho_MgNaCl.5.prn +/mytest/rho_MgCaCl.74.prn +/mytest/rho_MgNaCl.74.prn +/mytest/rho_MgCaCl.99.prn +/mytest/rho_MgNaCl.99.prn +/mytest/rho_CaKMgNaCl.15.prn +/mytest/rho_CaKMgNaCl.25.prn +/mytest/rho_CaKMgNaCl.35.prn +/mytest/rho_CaKMgNaCl.45.prn /mytest/run_copy_test.bat /mytest/sel_o$$$101.prn /mytest/selected.sel diff --git a/mytest/CMakeLists.txt b/mytest/CMakeLists.txt index ad1f98153..f0dfa28d2 100644 --- a/mytest/CMakeLists.txt +++ b/mytest/CMakeLists.txt @@ -849,7 +849,7 @@ if (NOT PHRQC_ENABLE_REGRESSION_TESTING) foreach(test ${all_tests}) get_test_property(${test} LABELS test_labels) if ("long_debug" IN_LIST test_labels OR "long_memcheck" IN_LIST test_labels) - message(STATUS "disabling ${test}" ) + # message(STATUS "disabling ${test}" ) set_tests_properties(${test} PROPERTIES DISABLED TRUE) endif() endforeach() diff --git a/mytest/kinetic_rates_carbfix.out b/mytest/kinetic_rates_carbfix.out index a10740e63..f1afe1128 100644 --- a/mytest/kinetic_rates_carbfix.out +++ b/mytest/kinetic_rates_carbfix.out @@ -48,7 +48,7 @@ Reading input data for simulation 2. LiCl = Li+ + Cl- log_k -20 # (very) unsoluble phase with base cation and acid anion, permits to use HBr or LiOH as reactant SELECTED_OUTPUT 1 - file kinetic_rates.inc + file kinetic_rates_carbfix.inc reset false USER_PUNCH 1 # write out the pH's to equilibrate... 10 FOR i = 0 to 14 STEP 0.5 @@ -137,7 +137,7 @@ Reading input data for simulation 3. 10 graph_x -la("H+") 20 graph_sy log10(tot("Al")) - Reading data from kinetic_rates.inc ... + Reading data from kinetic_rates_carbfix.inc ... USE solution 1 EQUILIBRIUM_PHASES 1 LiCl @@ -5228,7 +5228,7 @@ Reading input data for simulation 33. USER_GRAPH 1 -headings Albite_data 10 data 1.1, 2.05, 2.45, 2.9, 3, 3.5, 4.1, 5.1, 5.35, 5.47, 5.63, 5.63, 5.73, 7.73, 9.95, 9.95, 9.95, 10.6, 11.2, 11.55, 12.3 - 20 data -10.25, -10.55, -10.82, -11.25, -11.1, -11.4, -11.47, -11.82, -11.75, -11.65, -11.83, -11.92, -11.92, -11.83, -10.97, -11.05, -11.13, -10.95, -10.55, -10.6, -10.38 # Chou, L., Wollast, R., 1985. Steady-state kinetics and dissolution mechanisms of albite. Am. J. Sci. 285, 963–993. + 20 data -10.25, -10.55, -10.82, -11.25, -11.1, -11.4, -11.47, -11.82, -11.75, -11.65, -11.83, -11.92, -11.92, -11.83, -10.97, -11.05, -11.13, -10.95, -10.55, -10.6, -10.38 # Chou, L., Wollast, R., 1985. Steady-state kinetics and dissolution mechanisms of albite. Am. J. Sci. 285, 963�993. 30 restore 10 : dim ph(21) : for i = 1 to step_no : read ph(i) : next i 40 restore 20 : dim lk(21) : for i = 1 to step_no : read lk(i) : next i 50 i = step_no : plot_xy ph(i), lk(i), line_width = 0, color = Black, y_axis = 2, symbol_size = 10, symbol = Circle diff --git a/mytest/rho25.prn b/mytest/rho25.prn deleted file mode 100644 index 982cdf6a3..000000000 --- a/mytest/rho25.prn +++ /dev/null @@ -1,2126 +0,0 @@ - -SOLUTION 1 - -temp 25.000000 - -pressure 1.000000 - Ca 1.0900e+01 - Na 3.6000e+00 - Cl 100 charge - USER_GRAPH - -headings 25.oC - -active true - -initial_solutions true - 10 plot_xy 9.9820e+02 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 2 - -temp 25.000000 - -pressure 1.000000 - Ca 1.1900e+01 - Na 8.7900e+01 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0018e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 3 - -temp 25.000000 - -pressure 1.000000 - Ca 1.7900e+01 - Na 5.0200e+01 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0008e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 4 - -temp 25.000000 - -pressure 1.000000 - Ca 1.8400e+01 - Na 1.3650e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0043e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 5 - -temp 25.000000 - -pressure 1.000000 - Ca 1.8600e+01 - Na 1.8700e+01 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 9.9960e+02 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 6 - -temp 25.000000 - -pressure 1.000000 - Ca 2.0000e+01 - Na 6.0500e+01 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0014e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 7 - -temp 25.000000 - -pressure 1.000000 - Ca 2.2000e+01 - Na 2.2000e+01 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0002e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 8 - -temp 25.000000 - -pressure 1.000000 - Ca 2.5200e+01 - Na 2.5300e+01 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0005e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 9 - -temp 25.000000 - -pressure 1.000000 - Ca 2.7100e+01 - Na 9.1000e+00 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0000e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 10 - -temp 25.000000 - -pressure 1.000000 - Ca 3.0800e+01 - Na 3.7800e+01 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0014e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 11 - -temp 25.000000 - -pressure 1.000000 - Ca 3.5800e+01 - Na 1.0080e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0044e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 12 - -temp 25.000000 - -pressure 1.000000 - Ca 3.6000e+01 - Na 1.0140e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0045e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 13 - -temp 25.000000 - -pressure 1.000000 - Ca 3.6300e+01 - Na 1.6700e+01 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0011e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 14 - -temp 25.000000 - -pressure 1.000000 - Ca 3.7800e+01 - Na 2.7970e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0118e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 15 - -temp 25.000000 - -pressure 1.000000 - Ca 4.0800e+01 - Na 1.3600e+01 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0014e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 16 - -temp 25.000000 - -pressure 1.000000 - Ca 4.6800e+01 - Na 1.4160e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0070e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 17 - -temp 25.000000 - -pressure 1.000000 - Ca 4.8700e+01 - Na 1.4720e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0074e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 18 - -temp 25.000000 - -pressure 1.000000 - Ca 5.6400e+01 - Na 6.9400e+01 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0050e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 19 - -temp 25.000000 - -pressure 1.000000 - Ca 5.6800e+01 - Na 4.2050e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0190e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 20 - -temp 25.000000 - -pressure 1.000000 - Ca 5.7800e+01 - Na 5.7900e+01 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0048e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 21 - -temp 25.000000 - -pressure 1.000000 - Ca 5.8700e+01 - Na 1.9600e+01 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0032e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 22 - -temp 25.000000 - -pressure 1.000000 - Ca 6.2300e+01 - Na 6.2400e+01 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0054e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 23 - -temp 25.000000 - -pressure 1.000000 - Ca 6.5100e+01 - Na 1.9690e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0109e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 24 - -temp 25.000000 - -pressure 1.000000 - Ca 7.2200e+01 - Na 2.0320e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0118e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 25 - -temp 25.000000 - -pressure 1.000000 - Ca 7.5900e+01 - Na 7.6100e+01 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0072e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 26 - -temp 25.000000 - -pressure 1.000000 - Ca 7.9100e+01 - Na 3.6400e+01 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0057e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 27 - -temp 25.000000 - -pressure 1.000000 - Ca 9.5500e+01 - Na 3.1800e+01 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0071e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 28 - -temp 25.000000 - -pressure 1.000000 - Ca 9.6700e+01 - Na 7.1620e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0338e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 29 - -temp 25.000000 - -pressure 1.000000 - Ca 9.9500e+01 - Na 2.6621e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1029e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 30 - -temp 25.000000 - -pressure 1.000000 - Ca 1.0680e+02 - Na 1.0690e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0111e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 31 - -temp 25.000000 - -pressure 1.000000 - Ca 1.0900e+02 - Na 3.0690e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0191e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 32 - -temp 25.000000 - -pressure 1.000000 - Ca 1.1120e+02 - Na 1.3680e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0126e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 33 - -temp 25.000000 - -pressure 1.000000 - Ca 1.1350e+02 - Na 3.7900e+01 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0089e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 34 - -temp 25.000000 - -pressure 1.000000 - Ca 1.1820e+02 - Na 3.5710e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0218e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 35 - -temp 25.000000 - -pressure 1.000000 - Ca 1.2210e+02 - Na 3.6910e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0227e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 36 - -temp 25.000000 - -pressure 1.000000 - Ca 1.3270e+02 - Na 9.8240e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0468e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 37 - -temp 25.000000 - -pressure 1.000000 - Ca 1.3280e+02 - Na 1.3310e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0145e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 38 - -temp 25.000000 - -pressure 1.000000 - Ca 1.4600e+02 - Na 4.1110e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0263e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 39 - -temp 25.000000 - -pressure 1.000000 - Ca 1.5570e+02 - Na 7.1700e+01 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0140e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 40 - -temp 25.000000 - -pressure 1.000000 - Ca 1.6030e+02 - Na 1.1869e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0565e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 41 - -temp 25.000000 - -pressure 1.000000 - Ca 1.7260e+02 - Na 2.1240e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0210e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 42 - -temp 25.000000 - -pressure 1.000000 - Ca 1.8030e+02 - Na 1.8030e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0204e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 43 - -temp 25.000000 - -pressure 1.000000 - Ca 1.8400e+02 - Na 6.1300e+01 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0162e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 44 - -temp 25.000000 - -pressure 1.000000 - Ca 1.8440e+02 - Na 1.8500e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0210e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 45 - -temp 25.000000 - -pressure 1.000000 - Ca 1.8460e+02 - Na 5.1960e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0338e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 46 - -temp 25.000000 - -pressure 1.000000 - Ca 1.9030e+02 - Na 5.7490e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0362e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 47 - -temp 25.000000 - -pressure 1.000000 - Ca 2.0010e+02 - Na 4.4528e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1652e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 48 - -temp 25.000000 - -pressure 1.000000 - Ca 2.0020e+02 - Na 2.0080e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0229e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 49 - -temp 25.000000 - -pressure 1.000000 - Ca 2.0500e+02 - Na 1.5181e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0719e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 50 - -temp 25.000000 - -pressure 1.000000 - Ca 2.0850e+02 - Na 6.3010e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0399e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 51 - -temp 25.000000 - -pressure 1.000000 - Ca 2.0880e+02 - Na 2.3763e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1016e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 52 - -temp 25.000000 - -pressure 1.000000 - Ca 2.1640e+02 - Na 6.0910e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0398e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 53 - -temp 25.000000 - -pressure 1.000000 - Ca 2.2860e+02 - Na 1.6933e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0799e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 54 - -temp 25.000000 - -pressure 1.000000 - Ca 2.3150e+02 - Na 2.3150e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0268e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 55 - -temp 25.000000 - -pressure 1.000000 - Ca 2.3480e+02 - Na 2.8900e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0294e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 56 - -temp 25.000000 - -pressure 1.000000 - Ca 2.3970e+02 - Na 1.1040e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0229e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 57 - -temp 25.000000 - -pressure 1.000000 - Ca 2.6600e+02 - Na 7.4870e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0491e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 58 - -temp 25.000000 - -pressure 1.000000 - Ca 2.7510e+02 - Na 2.7590e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0323e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 59 - -temp 25.000000 - -pressure 1.000000 - Ca 2.7520e+02 - Na 2.0378e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0952e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 60 - -temp 25.000000 - -pressure 1.000000 - Ca 2.8560e+02 - Na 3.5150e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0361e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 61 - -temp 25.000000 - -pressure 1.000000 - Ca 2.9460e+02 - Na 2.0666e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0978e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 62 - -temp 25.000000 - -pressure 1.000000 - Ca 3.0450e+02 - Na 1.0150e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0282e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 63 - -temp 25.000000 - -pressure 1.000000 - Ca 3.0710e+02 - Na 8.6450e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0568e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 64 - -temp 25.000000 - -pressure 1.000000 - Ca 3.1120e+02 - Na 3.1210e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0358e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 65 - -temp 25.000000 - -pressure 1.000000 - Ca 3.1960e+02 - Na 1.4720e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0312e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 66 - -temp 25.000000 - -pressure 1.000000 - Ca 3.2220e+02 - Na 9.7360e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0617e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 67 - -temp 25.000000 - -pressure 1.000000 - Ca 3.2940e+02 - Na 2.4391e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1125e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 68 - -temp 25.000000 - -pressure 1.000000 - Ca 3.5100e+02 - Na 3.9938e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1623e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 69 - -temp 25.000000 - -pressure 1.000000 - Ca 3.6220e+02 - Na 4.4580e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0461e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 70 - -temp 25.000000 - -pressure 1.000000 - Ca 3.6340e+02 - Na 1.2110e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0340e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 71 - -temp 25.000000 - -pressure 1.000000 - Ca 3.8050e+02 - Na 3.8050e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0451e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 72 - -temp 25.000000 - -pressure 1.000000 - Ca 3.8960e+02 - Na 2.8852e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1311e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 73 - -temp 25.000000 - -pressure 1.000000 - Ca 3.9070e+02 - Na 1.3020e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0367e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 74 - -temp 25.000000 - -pressure 1.000000 - Ca 3.9180e+02 - Na 1.1028e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0721e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 75 - -temp 25.000000 - -pressure 1.000000 - Ca 4.0400e+02 - Na 1.2210e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0769e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 76 - -temp 25.000000 - -pressure 1.000000 - Ca 4.0700e+02 - Na 1.8750e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0402e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 77 - -temp 25.000000 - -pressure 1.000000 - Ca 4.2150e+02 - Na 1.2738e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0801e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 78 - -temp 25.000000 - -pressure 1.000000 - Ca 4.2180e+02 - Na 4.2190e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0500e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 79 - -temp 25.000000 - -pressure 1.000000 - Ca 4.2540e+02 - Na 1.7590e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0974e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 80 - -temp 25.000000 - -pressure 1.000000 - Ca 4.3880e+02 - Na 1.3260e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0833e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 81 - -temp 25.000000 - -pressure 1.000000 - Ca 4.4960e+02 - Na 3.3295e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1490e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 82 - -temp 25.000000 - -pressure 1.000000 - Ca 4.7840e+02 - Na 1.3468e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0874e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 83 - -temp 25.000000 - -pressure 1.000000 - Ca 4.8100e+02 - Na 5.9200e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0619e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 84 - -temp 25.000000 - -pressure 1.000000 - Ca 4.8560e+02 - Na 3.5964e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1594e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 85 - -temp 25.000000 - -pressure 1.000000 - Ca 4.9150e+02 - Na 2.2640e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0487e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 86 - -temp 25.000000 - -pressure 1.000000 - Ca 4.9210e+02 - Na 1.6410e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0466e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 87 - -temp 25.000000 - -pressure 1.000000 - Ca 4.9420e+02 - Na 3.3623e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1533e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 88 - -temp 25.000000 - -pressure 1.000000 - Ca 4.9980e+02 - Na 1.5104e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0942e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 89 - -temp 25.000000 - -pressure 1.000000 - Ca 5.3440e+02 - Na 1.6148e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1003e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 90 - -temp 25.000000 - -pressure 1.000000 - Ca 5.3750e+02 - Na 3.9803e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1742e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 91 - -temp 25.000000 - -pressure 1.000000 - Ca 5.4770e+02 - Na 1.6552e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1027e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 92 - -temp 25.000000 - -pressure 1.000000 - Ca 5.7060e+02 - Na 5.7060e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0677e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 93 - -temp 25.000000 - -pressure 1.000000 - Ca 5.7180e+02 - Na 1.4514e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0982e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 94 - -temp 25.000000 - -pressure 1.000000 - Ca 5.7520e+02 - Na 1.6193e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1044e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 95 - -temp 25.000000 - -pressure 1.000000 - Ca 5.7800e+02 - Na 2.6620e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0574e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 96 - -temp 25.000000 - -pressure 1.000000 - Ca 5.9450e+02 - Na 5.9620e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0703e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 97 - -temp 25.000000 - -pressure 1.000000 - Ca 6.1370e+02 - Na 4.5451e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1950e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 98 - -temp 25.000000 - -pressure 1.000000 - Ca 6.2010e+02 - Na 1.8737e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1152e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 99 - -temp 25.000000 - -pressure 1.000000 - Ca 6.2370e+02 - Na 7.6760e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0791e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 100 - -temp 25.000000 - -pressure 1.000000 - Ca 6.2950e+02 - Na 6.2960e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0767e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 101 - -temp 25.000000 - -pressure 1.000000 - Ca 6.6400e+02 - Na 2.8826e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1507e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 102 - -temp 25.000000 - -pressure 1.000000 - Ca 6.6690e+02 - Na 1.8774e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1194e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 103 - -temp 25.000000 - -pressure 1.000000 - Ca 6.6750e+02 - Na 1.2023e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0970e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 104 - -temp 25.000000 - -pressure 1.000000 - Ca 6.7450e+02 - Na 2.0384e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1244e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 105 - -temp 25.000000 - -pressure 1.000000 - Ca 7.1090e+02 - Na 8.6550e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0883e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 106 - -temp 25.000000 - -pressure 1.000000 - Ca 7.1630e+02 - Na 3.2990e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0710e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 107 - -temp 25.000000 - -pressure 1.000000 - Ca 7.4070e+02 - Na 2.4690e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0702e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 108 - -temp 25.000000 - -pressure 1.000000 - Ca 7.4120e+02 - Na 7.4340e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0872e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 109 - -temp 25.000000 - -pressure 1.000000 - Ca 7.6200e+02 - Na 9.3780e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0959e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 110 - -temp 25.000000 - -pressure 1.000000 - Ca 7.6600e+02 - Na 7.6830e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0899e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 111 - -temp 25.000000 - -pressure 1.000000 - Ca 7.8490e+02 - Na 2.2095e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1385e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 112 - -temp 25.000000 - -pressure 1.000000 - Ca 8.1110e+02 - Na 5.8960e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0865e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 113 - -temp 25.000000 - -pressure 1.000000 - Ca 8.2100e+02 - Na 2.3891e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1465e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 114 - -temp 25.000000 - -pressure 1.000000 - Ca 8.2180e+02 - Na 8.2420e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0962e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 115 - -temp 25.000000 - -pressure 1.000000 - Ca 8.3140e+02 - Na 2.5124e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1504e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 116 - -temp 25.000000 - -pressure 1.000000 - Ca 8.5180e+02 - Na 3.9230e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0841e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 117 - -temp 25.000000 - -pressure 1.000000 - Ca 8.7980e+02 - Na 2.4768e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1534e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 118 - -temp 25.000000 - -pressure 1.000000 - Ca 8.8070e+02 - Na 1.0839e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1099e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 119 - -temp 25.000000 - -pressure 1.000000 - Ca 8.8140e+02 - Na 2.6635e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1583e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 120 - -temp 25.000000 - -pressure 1.000000 - Ca 8.8630e+02 - Na 2.8790e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0817e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 121 - -temp 25.000000 - -pressure 1.000000 - Ca 9.0630e+02 - Na 9.0890e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1054e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 122 - -temp 25.000000 - -pressure 1.000000 - Ca 9.1340e+02 - Na 2.7600e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1633e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 123 - -temp 25.000000 - -pressure 1.000000 - Ca 9.2490e+02 - Na 9.2500e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1076e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 124 - -temp 25.000000 - -pressure 1.000000 - Ca 9.4660e+02 - Na 9.4670e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1099e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 125 - -temp 25.000000 - -pressure 1.000000 - Ca 9.6050e+02 - Na 2.9024e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1708e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 126 - -temp 25.000000 - -pressure 1.000000 - Ca 9.6590e+02 - Na 1.9492e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1432e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 127 - -temp 25.000000 - -pressure 1.000000 - Ca 9.8510e+02 - Na 2.7730e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1695e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 128 - -temp 25.000000 - -pressure 1.000000 - Ca 1.0075e+03 - Na 3.0444e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1779e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 129 - -temp 25.000000 - -pressure 1.000000 - Ca 1.0117e+03 - Na 3.3730e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.0950e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 130 - -temp 25.000000 - -pressure 1.000000 - Ca 1.0173e+03 - Na 3.0740e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1796e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 131 - -temp 25.000000 - -pressure 1.000000 - Ca 1.0313e+03 - Na 1.0315e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1191e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 132 - -temp 25.000000 - -pressure 1.000000 - Ca 1.0337e+03 - Na 1.0367e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1192e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 133 - -temp 25.000000 - -pressure 1.000000 - Ca 1.0615e+03 - Na 4.8890e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1038e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 134 - -temp 25.000000 - -pressure 1.000000 - Ca 1.0618e+03 - Na 3.2084e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1860e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 135 - -temp 25.000000 - -pressure 1.000000 - Ca 1.0660e+03 - Na 1.3119e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1312e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 136 - -temp 25.000000 - -pressure 1.000000 - Ca 1.1118e+03 - Na 3.1297e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1884e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 137 - -temp 25.000000 - -pressure 1.000000 - Ca 1.1460e+03 - Na 1.1462e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1312e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 138 - -temp 25.000000 - -pressure 1.000000 - Ca 1.1495e+03 - Na 3.2359e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1938e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 139 - -temp 25.000000 - -pressure 1.000000 - Ca 1.1567e+03 - Na 1.1569e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1323e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 140 - -temp 25.000000 - -pressure 1.000000 - Ca 1.1630e+03 - Na 1.1664e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1329e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 141 - -temp 25.000000 - -pressure 1.000000 - Ca 1.1681e+03 - Na 1.4359e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1419e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 142 - -temp 25.000000 - -pressure 1.000000 - Ca 1.1722e+03 - Na 3.5420e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.2028e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 143 - -temp 25.000000 - -pressure 1.000000 - Ca 1.1992e+03 - Na 1.1993e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1368e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 144 - -temp 25.000000 - -pressure 1.000000 - Ca 1.2018e+03 - Na 1.2052e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1370e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 145 - -temp 25.000000 - -pressure 1.000000 - Ca 1.2070e+03 - Na 1.2105e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1375e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 146 - -temp 25.000000 - -pressure 1.000000 - Ca 1.2217e+03 - Na 3.4393e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.2042e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 147 - -temp 25.000000 - -pressure 1.000000 - Ca 1.2289e+03 - Na 1.5124e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1493e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 148 - -temp 25.000000 - -pressure 1.000000 - Ca 1.2670e+03 - Na 5.8360e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1226e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 149 - -temp 25.000000 - -pressure 1.000000 - Ca 1.3052e+03 - Na 9.3980e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1362e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 150 - -temp 25.000000 - -pressure 1.000000 - Ca 1.3217e+03 - Na 1.3219e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1494e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 151 - -temp 25.000000 - -pressure 1.000000 - Ca 1.3319e+03 - Na 1.3321e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1504e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 152 - -temp 25.000000 - -pressure 1.000000 - Ca 1.3619e+03 - Na 4.5400e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1256e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 153 - -temp 25.000000 - -pressure 1.000000 - Ca 1.4007e+03 - Na 1.7239e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1678e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 154 - -temp 25.000000 - -pressure 1.000000 - Ca 1.4027e+03 - Na 1.4028e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1576e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 155 - -temp 25.000000 - -pressure 1.000000 - Ca 1.4612e+03 - Na 4.9170e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1336e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 156 - -temp 25.000000 - -pressure 1.000000 - Ca 1.4796e+03 - Na 6.8150e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1415e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 157 - -temp 25.000000 - -pressure 1.000000 - Ca 1.5034e+03 - Na 1.5078e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1676e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 158 - -temp 25.000000 - -pressure 1.000000 - Ca 1.6057e+03 - Na 1.9762e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1892e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 159 - -temp 25.000000 - -pressure 1.000000 - Ca 1.6375e+03 - Na 1.6422e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1807e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 160 - -temp 25.000000 - -pressure 1.000000 - Ca 1.6512e+03 - Na 1.6513e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1819e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 161 - -temp 25.000000 - -pressure 1.000000 - Ca 1.7061e+03 - Na 6.5860e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1571e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 162 - -temp 25.000000 - -pressure 1.000000 - Ca 1.7176e+03 - Na 5.7270e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1555e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 163 - -temp 25.000000 - -pressure 1.000000 - Ca 1.7248e+03 - Na 1.7250e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1890e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 164 - -temp 25.000000 - -pressure 1.000000 - Ca 1.7376e+03 - Na 8.0030e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1637e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 165 - -temp 25.000000 - -pressure 1.000000 - Ca 1.7469e+03 - Na 1.7520e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1912e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 166 - -temp 25.000000 - -pressure 1.000000 - Ca 1.7486e+03 - Na 2.1520e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.2038e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 167 - -temp 25.000000 - -pressure 1.000000 - Ca 1.7870e+03 - Na 1.7921e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1950e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 168 - -temp 25.000000 - -pressure 1.000000 - Ca 1.8040e+03 - Na 1.8042e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1968e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 169 - -temp 25.000000 - -pressure 1.000000 - Ca 1.8225e+03 - Na 7.0350e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1668e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 170 - -temp 25.000000 - -pressure 1.000000 - Ca 1.8435e+03 - Na 1.8489e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.2003e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 171 - -temp 25.000000 - -pressure 1.000000 - Ca 1.9197e+03 - Na 1.9252e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.2074e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 172 - -temp 25.000000 - -pressure 1.000000 - Ca 1.9266e+03 - Na 7.4370e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1752e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 173 - -temp 25.000000 - -pressure 1.000000 - Ca 1.9392e+03 - Na 1.9394e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.2095e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 174 - -temp 25.000000 - -pressure 1.000000 - Ca 1.9519e+03 - Na 2.4023e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.2238e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 175 - -temp 25.000000 - -pressure 1.000000 - Ca 1.9523e+03 - Na 1.9580e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.2105e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 176 - -temp 25.000000 - -pressure 1.000000 - Ca 1.9606e+03 - Na 9.0310e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1823e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 177 - -temp 25.000000 - -pressure 1.000000 - Ca 1.9715e+03 - Na 6.5730e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1760e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 178 - -temp 25.000000 - -pressure 1.000000 - Ca 2.0153e+03 - Na 2.0212e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.2165e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 179 - -temp 25.000000 - -pressure 1.000000 - Ca 2.1490e+03 - Na 7.1650e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1900e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 180 - -temp 25.000000 - -pressure 1.000000 - Ca 2.1775e+03 - Na 1.0030e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1999e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 181 - -temp 25.000000 - -pressure 1.000000 - Ca 2.2078e+03 - Na 8.5220e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.1976e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 182 - -temp 25.000000 - -pressure 1.000000 - Ca 2.3920e+03 - Na 9.2330e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.2119e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 183 - -temp 25.000000 - -pressure 1.000000 - Ca 2.4872e+03 - Na 8.2920e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.2157e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 184 - -temp 25.000000 - -pressure 1.000000 - Ca 2.4874e+03 - Na 1.1457e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.2242e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 185 - -temp 25.000000 - -pressure 1.000000 - Ca 2.5776e+03 - Na 1.1873e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.2311e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 186 - -temp 25.000000 - -pressure 1.000000 - Ca 2.6569e+03 - Na 8.8580e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.2282e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 187 - -temp 25.000000 - -pressure 1.000000 - Ca 2.6712e+03 - Na 1.0311e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.2329e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 188 - -temp 25.000000 - -pressure 1.000000 - Ca 2.8755e+03 - Na 1.1099e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.2478e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 189 - -temp 25.000000 - -pressure 1.000000 - Ca 2.8841e+03 - Na 9.6160e+02 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.2447e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 190 - -temp 25.000000 - -pressure 1.000000 - Ca 3.0343e+03 - Na 1.0117e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.2554e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 191 - -temp 25.000000 - -pressure 1.000000 - Ca 3.0867e+03 - Na 1.0291e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.2590e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 192 - -temp 25.000000 - -pressure 1.000000 - Ca 3.2410e+03 - Na 1.0806e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.2697e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - SOLUTION 193 - -temp 25.000000 - -pressure 1.000000 - Ca 3.3532e+03 - Na 1.1180e+03 - Cl 100 charge - USER_GRAPH - -active true - -initial_solutions true - 10 plot_xy 1.2775e+03 , rho * 1e3, line_width = 0, symbol = Diamond, symbol_size = 5, color = Green - END - diff --git a/mytest/rho_CaKMgNaCl b/mytest/rho_CaKMgNaCl index f2df93891..6ea00e52b 100644 --- a/mytest/rho_CaKMgNaCl +++ b/mytest/rho_CaKMgNaCl @@ -20,7 +20,7 @@ Na+ = Na+ #PRINT; -reset false SOLUTION 1; pH 7 charge SOLUTION 1; pH 7 charge -SELECTED_OUTPUT; -file rhoCaKMgNaCl15.prn; -reset false +SELECTED_OUTPUT; -file rho_CaKMgNaCl.15.prn; -reset false PRINT; -selected_out true USER_GRAPH; -active false; -axis_scale y_axis -3.5 USER_PUNCH @@ -80,11 +80,11 @@ rho_m(11), rho_m(12), rho_m(13), rho_m(14), rho_m(15), rho_m(16), END PRINT; -selected_out false; -echo_input false -INCLUDE$ rhoCaKMgNaCl15.prn +INCLUDE$ rho_CaKMgNaCl.15.prn END SOLUTION 1; pH 7 charge -SELECTED_OUTPUT; -file rhoCaKMgNaCl25.prn; -reset false +SELECTED_OUTPUT; -file rho_CaKMgNaCl.25.prn; -reset false PRINT; -selected_out true USER_GRAPH; -active false USER_PUNCH @@ -156,11 +156,11 @@ rho_m(21), rho_m(22), rho_m(23), rho_m(24), rho_m(25), END PRINT; -selected_out false; -echo_input false -INCLUDE$ rhoCaKMgNaCl25.prn +INCLUDE$ rho_CaKMgNaCl.25.prn END SOLUTION 1; pH 7 charge -SELECTED_OUTPUT; -file rhoCaKMgNaCl35.prn; -reset false +SELECTED_OUTPUT; -file rho_CaKMgNaCl.35.prn; -reset false PRINT; -selected_out true USER_GRAPH; -active false USER_PUNCH @@ -232,11 +232,11 @@ rho_m(21), rho_m(22), rho_m(23), rho_m(24), rho_m(25), END PRINT; -selected_out false; -echo_input false -INCLUDE$ rhoCaKMgNaCl35.prn +INCLUDE$ rho_CaKMgNaCl.35.prn END SOLUTION 1; pH 7 charge -SELECTED_OUTPUT; -file rhoCaKMgNaCl45.prn; -reset false +SELECTED_OUTPUT; -file rho_CaKMgNaCl.45.prn; -reset false PRINT; -selected_out true USER_GRAPH; -active false USER_PUNCH @@ -296,7 +296,7 @@ rho_m(11), rho_m(12), rho_m(13), rho_m(14), rho_m(15), rho_m(16), END PRINT; -selected_out false; -echo_input false -INCLUDE$ rhoCaKMgNaCl45.prn +INCLUDE$ rho_CaKMgNaCl.45.prn END # solution 1 # USER_GRAPH diff --git a/mytest/rho_CaNaCl b/mytest/rho_CaNaCl index 9be95ec2e..7d72441f0 100644 --- a/mytest/rho_CaNaCl +++ b/mytest/rho_CaNaCl @@ -16,7 +16,7 @@ Na+ = Na+ # for calculating densities (rho) when I > 3... -Vm 1.403 -2.285 4.419 -2.726 -5.125e-5 2.0 0.162 47.67 -3.09e-3 0.4 SOLUTION 1; pH 7 charge -SELECTED_OUTPUT; -file rho5.prn; -reset false; -selected_out true +SELECTED_OUTPUT; -file rho_CaNaCl.5.prn; -reset false; -selected_out true USER_GRAPH; -active false USER_PUNCH # from 1 to 12. @@ -61,7 +61,7 @@ rho_m(11), rho_m(12), END PRINT; -selected_out false; -echo_input false -INCLUDE$ rho5.prn +INCLUDE$ rho_CaNaCl.5.prn END solution 1 USER_GRAPH @@ -74,7 +74,7 @@ END solution 2 END SOLUTION 1; pH 7 charge -SELECTED_OUTPUT; -file rho25.prn; -reset false +SELECTED_OUTPUT; -file rho_CaNaCl.25.prn; -reset false PRINT; -selected_out true USER_GRAPH; -active false USER_PUNCH @@ -264,7 +264,7 @@ rho_m(191), rho_m(192), rho_m(193), END PRINT; -selected_out false; -echo_input false -INCLUDE$ rho25.prn +INCLUDE$ rho_CaNaCl.25.prn END solution 1 USER_GRAPH @@ -277,7 +277,7 @@ END solution 2 END SOLUTION 1; pH 7 charge -SELECTED_OUTPUT; -file rho49.prn; -reset false +SELECTED_OUTPUT; -file rho_CaNaCl.49.prn; -reset false PRINT; -selected_out true USER_GRAPH; -active false USER_PUNCH @@ -323,7 +323,7 @@ rho_m(11), rho_m(12), rho_m(13), rho_m(14), rho_m(15), rho_m(16), rho_m(17), rho END PRINT; -selected_out false; -echo_input false -INCLUDE$ rho49.prn +INCLUDE$ rho_CaNaCl.49.prn END solution 1 USER_GRAPH @@ -336,7 +336,7 @@ END solution 2 END SOLUTION 1; pH 7 charge -SELECTED_OUTPUT; -file rho99.prn; -reset false +SELECTED_OUTPUT; -file rho_CaNaCl.99.prn; -reset false PRINT; -selected_out true USER_GRAPH; -active false USER_PUNCH @@ -382,7 +382,7 @@ rho_m(11), rho_m(12), rho_m(13), rho_m(14), rho_m(15), rho_m(16), rho_m(17), rho END PRINT; -selected_out false; -echo_input false -INCLUDE$ rho99.prn +INCLUDE$ rho_CaNaCl.99.prn END solution 1 USER_GRAPH diff --git a/mytest/rho_MgCaCl b/mytest/rho_MgCaCl index 17a77535a..05653a9b0 100644 --- a/mytest/rho_MgCaCl +++ b/mytest/rho_MgCaCl @@ -12,7 +12,7 @@ USER_PUNCH 101 SOLUTION 1; pH 7 charge SOLUTION 1; pH 7 charge -SELECTED_OUTPUT; -file rho24_MgCaCl.prn; -reset false; -selected_out true +SELECTED_OUTPUT; -file rho_MgCaCl.24.prn; -reset false; -selected_out true USER_GRAPH; -active false USER_PUNCH # from 1 to 18. @@ -57,7 +57,7 @@ rho_m(11), rho_m(12), rho_m(13), rho_m(14), rho_m(15), rho_m(16), rho_m(17), rho END PRINT; -selected_out false; -echo_input false -INCLUDE$ rho24_MgCaCl.prn +INCLUDE$ rho_MgCaCl.24.prn END solution 1 USER_GRAPH @@ -70,7 +70,7 @@ END solution 2 END SOLUTION 1; pH 7 charge -SELECTED_OUTPUT; -file rho49.prn; -reset false +SELECTED_OUTPUT; -file rho_MgCaCl.49.prn; -reset false PRINT; -selected_out true USER_GRAPH; -active false USER_PUNCH @@ -116,7 +116,7 @@ rho_m(11), rho_m(12), rho_m(13), rho_m(14), rho_m(15), rho_m(16), rho_m(17), rho END PRINT; -selected_out false; -echo_input false -INCLUDE$ rho49.prn +INCLUDE$ rho_MgCaCl.49.prn END solution 1 USER_GRAPH @@ -129,7 +129,7 @@ END solution 2 END SOLUTION 1; pH 7 charge -SELECTED_OUTPUT; -file rho74.prn; -reset false +SELECTED_OUTPUT; -file rho_MgCaCl.74.prn; -reset false PRINT; -selected_out true USER_GRAPH; -active false USER_PUNCH @@ -175,7 +175,7 @@ rho_m(11), rho_m(12), rho_m(13), rho_m(14), rho_m(15), rho_m(16), rho_m(17), rho END PRINT; -selected_out false; -echo_input false -INCLUDE$ rho74.prn +INCLUDE$ rho_MgCaCl.74.prn END solution 1 USER_GRAPH @@ -188,7 +188,7 @@ END solution 2 END SOLUTION 1; pH 7 charge -SELECTED_OUTPUT; -file rho99.prn; -reset false +SELECTED_OUTPUT; -file rho_MgCaCl.99.prn; -reset false PRINT; -selected_out true USER_GRAPH; -active false USER_PUNCH @@ -234,7 +234,7 @@ rho_m(11), rho_m(12), rho_m(13), rho_m(14), rho_m(15), rho_m(16), rho_m(17), rho END PRINT; -selected_out false; -echo_input false -INCLUDE$ rho99.prn +INCLUDE$ rho_MgCaCl.99.prn END solution 1 USER_GRAPH diff --git a/mytest/rho_MgNaCl b/mytest/rho_MgNaCl index c40c155a5..a387ad9c2 100644 --- a/mytest/rho_MgNaCl +++ b/mytest/rho_MgNaCl @@ -16,7 +16,7 @@ Na+ = Na+ # for calculating densities (rho) when I > 3... # -Vm 1.403 -2.285 4.419 -2.726 -5.125e-5 2.0 0.162 47.67 -3.09e-3 0.4 SOLUTION 1; pH 7 charge -SELECTED_OUTPUT; -file rho24_MgNaCl.prn; -reset false +SELECTED_OUTPUT; -file rho_MgNaCl.24.prn; -reset false PRINT; -selected_out true USER_GRAPH; -active false USER_PUNCH @@ -62,7 +62,7 @@ rho_m(11), rho_m(12), rho_m(13), rho_m(14), rho_m(15), rho_m(16), rho_m(17), rho END PRINT; -selected_out false; -echo_input false -INCLUDE$ rho24_MgNaCl.prn +INCLUDE$ rho_MgNaCl.24.prn END solution 1 USER_GRAPH @@ -75,7 +75,7 @@ END solution 2 END SOLUTION 1; pH 7 charge -SELECTED_OUTPUT; -file rho49.prn; -reset false +SELECTED_OUTPUT; -file rho_MgNaCl.49.prn; -reset false PRINT; -selected_out true USER_GRAPH; -active false USER_PUNCH @@ -121,7 +121,7 @@ rho_m(11), rho_m(12), rho_m(13), rho_m(14), rho_m(15), rho_m(16), rho_m(17), rho END PRINT; -selected_out false; -echo_input false -INCLUDE$ rho49.prn +INCLUDE$ rho_MgNaCl.49.prn END solution 1 USER_GRAPH @@ -134,7 +134,7 @@ END solution 2 END SOLUTION 1; pH 7 charge -SELECTED_OUTPUT; -file rho74.prn; -reset false +SELECTED_OUTPUT; -file rho_MgNaCl.74.prn; -reset false PRINT; -selected_out true USER_GRAPH; -active false USER_PUNCH @@ -180,7 +180,7 @@ rho_m(11), rho_m(12), rho_m(13), rho_m(14), rho_m(15), rho_m(16), rho_m(17), rho END PRINT; -selected_out false; -echo_input false -INCLUDE$ rho74.prn +INCLUDE$ rho_MgNaCl.74.prn END solution 1 USER_GRAPH @@ -193,7 +193,7 @@ END solution 2 END SOLUTION 1; pH 7 charge -SELECTED_OUTPUT; -file rho99.prn; -reset false +SELECTED_OUTPUT; -file rho_MgNaCl.99.prn; -reset false PRINT; -selected_out true USER_GRAPH; -active false USER_PUNCH @@ -239,7 +239,7 @@ rho_m(11), rho_m(12), rho_m(13), rho_m(14), rho_m(15), rho_m(16), rho_m(17), rho END PRINT; -selected_out false; -echo_input false -INCLUDE$ rho99.prn +INCLUDE$ rho_MgNaCl.99.prn END solution 1 USER_GRAPH From 2e0d42d6b53afb78ddb92892f68d8083173478c7 Mon Sep 17 00:00:00 2001 From: "Charlton, Scott R." Date: Tue, 28 May 2024 16:55:07 -0600 Subject: [PATCH 10/10] [phreeqc3] Made it so tests can be run in parallel --- .gitignore | 22 +- mytest/rho_CaKMgNaCl.out | 10 +- mytest/rho_CaNaCl.out | 10 +- mytest/rho_MgCaCl.out | 1042 ++++++++++++++++++++++++++++---------- mytest/rho_MgNaCl.out | 10 +- 5 files changed, 812 insertions(+), 282 deletions(-) diff --git a/.gitignore b/.gitignore index f056ef3c2..cf621738c 100644 --- a/.gitignore +++ b/.gitignore @@ -104,25 +104,29 @@ /mytest/out1 /mytest/phreeqc.log /mytest/reldiff.exe +/mytest/rho_CaKMgNaCl.15.prn +/mytest/rho_CaKMgNaCl.25.prn +/mytest/rho_CaKMgNaCl.35.prn +/mytest/rho_CaKMgNaCl.45.prn +/mytest/rho_CaNaCl.25.prn +/mytest/rho_CaNaCl.49.prn +/mytest/rho_CaNaCl.5.prn +/mytest/rho_CaNaCl.99.prn /mytest/rho_MgCaCl.24.prn -/mytest/rho_MgNaCl.24.prn /mytest/rho_MgCaCl.49.prn -/mytest/rho_MgNaCl.49.prn /mytest/rho_MgCaCl.5.prn -/mytest/rho_MgNaCl.5.prn /mytest/rho_MgCaCl.74.prn -/mytest/rho_MgNaCl.74.prn /mytest/rho_MgCaCl.99.prn +/mytest/rho_MgNaCl.24.prn +/mytest/rho_MgNaCl.49.prn +/mytest/rho_MgNaCl.5.prn +/mytest/rho_MgNaCl.74.prn /mytest/rho_MgNaCl.99.prn -/mytest/rho_CaKMgNaCl.15.prn -/mytest/rho_CaKMgNaCl.25.prn -/mytest/rho_CaKMgNaCl.35.prn -/mytest/rho_CaKMgNaCl.45.prn /mytest/run_copy_test.bat /mytest/sel_o$$$101.prn -/mytest/selected.sel /mytest/selected_output_1.sel /mytest/selected_output_100.sel +/mytest/selected.sel # /packages/ diff --git a/mytest/rho_CaKMgNaCl.out b/mytest/rho_CaKMgNaCl.out index ff51cb789..332b40384 100644 --- a/mytest/rho_CaKMgNaCl.out +++ b/mytest/rho_CaKMgNaCl.out @@ -39,7 +39,7 @@ Reading input data for simulation 1. SOLUTION 1 pH 7 charge SELECTED_OUTPUT - file rhoCaKMgNaCl15.prn + file rho_CaKMgNaCl.15.prn reset false PRINT selected_output true @@ -155,7 +155,7 @@ Reading input data for simulation 2. selected_output false echo_input false - Reading data from rhoCaKMgNaCl15.prn ... + Reading data from rho_CaKMgNaCl.15.prn ... ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- @@ -1570,7 +1570,7 @@ Reading input data for simulation 20. ------------------------------------- - Reading data from rhoCaKMgNaCl25.prn ... + Reading data from rho_CaKMgNaCl.25.prn ... ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- @@ -3741,7 +3741,7 @@ Reading input data for simulation 47. ------------------------------------- - Reading data from rhoCaKMgNaCl35.prn ... + Reading data from rho_CaKMgNaCl.35.prn ... ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- @@ -5912,7 +5912,7 @@ Reading input data for simulation 74. ------------------------------------- - Reading data from rhoCaKMgNaCl45.prn ... + Reading data from rho_CaKMgNaCl.45.prn ... ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- diff --git a/mytest/rho_CaNaCl.out b/mytest/rho_CaNaCl.out index 8a85f0f2a..a8c0a13ce 100644 --- a/mytest/rho_CaNaCl.out +++ b/mytest/rho_CaNaCl.out @@ -38,7 +38,7 @@ Reading input data for simulation 1. SOLUTION 1 pH 7 charge SELECTED_OUTPUT - file rho5.prn + file rho_CaNaCl.5.prn reset false selected_out true USER_GRAPH @@ -144,7 +144,7 @@ Reading input data for simulation 2. selected_output false echo_input false - Reading data from rho5.prn ... + Reading data from rho_CaNaCl.5.prn ... ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- @@ -1243,7 +1243,7 @@ Reading input data for simulation 18. ------------------------------------- - Reading data from rho25.prn ... + Reading data from rho_CaNaCl.25.prn ... ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- @@ -15917,7 +15917,7 @@ Reading input data for simulation 215. -------------------------------------- - Reading data from rho49.prn ... + Reading data from rho_CaNaCl.49.prn ... ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- @@ -17466,7 +17466,7 @@ Reading input data for simulation 237. -------------------------------------- - Reading data from rho99.prn ... + Reading data from rho_CaNaCl.99.prn ... ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- diff --git a/mytest/rho_MgCaCl.out b/mytest/rho_MgCaCl.out index 3c63dc4f7..b6909cee2 100644 --- a/mytest/rho_MgCaCl.out +++ b/mytest/rho_MgCaCl.out @@ -35,7 +35,7 @@ Reading input data for simulation 1. SOLUTION 1 pH 7 charge SELECTED_OUTPUT - file rho24.prn + file rho_MgCaCl.24.prn reset false selected_out true USER_GRAPH @@ -141,7 +141,7 @@ Reading input data for simulation 2. selected_output false echo_input false - Reading data from rho24.prn ... + Reading data from rho_MgCaCl.24.prn ... ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- @@ -1690,7 +1690,7 @@ Reading input data for simulation 24. ------------------------------------- - Reading data from rho49.prn ... + Reading data from rho_MgCaCl.49.prn ... ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- @@ -2526,60 +2526,59 @@ Initial solution 12. Elements Molality Moles - Cl 3.387e+00 3.387e+00 Charge balance - Mg 1.052e+00 1.052e+00 - Na 1.282e+00 1.282e+00 + Ca 1.095e+00 1.095e+00 + Cl 3.107e+00 3.107e+00 Charge balance + Mg 4.591e-01 4.591e-01 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 50°C) = 254445 - Density (g/cm³) = 1.10686 - Volume (L) = 1.06169 - Viscosity (mPa s) = 0.92495 - Activity of water = 0.903 - Ionic strength (mol/kgw) = 4.439e+00 + Specific Conductance (µS/cm, 50°C) = 246416 + Density (g/cm³) = 1.10934 + Volume (L) = 1.05035 + Viscosity (mPa s) = 0.90596 + Activity of water = 0.921 + Ionic strength (mol/kgw) = 4.661e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.917e-04 + Total alkalinity (eq/kg) = 1.922e-04 Temperature (°C) = 49.60 Pressure (atm) = 5.90 - Electrical balance (eq) = -1.224e-14 + Electrical balance (eq) = -1.699e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 - Total H = 1.110128e+02 - Total O = 5.550661e+01 + Iterations = 6 + Total H = 1.110126e+02 + Total O = 5.550641e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.025e-06 4.838e-07 -5.989 -6.315 -0.326 3.50 - H+ 1.426e-07 1.000e-07 -6.846 -7.000 -0.154 0.00 - H2O 5.551e+01 9.027e-01 1.744 -0.044 0.000 18.23 -Cl 3.387e+00 - Cl- 3.387e+00 1.940e+00 0.530 0.288 -0.242 20.18 - HCl 7.431e-10 5.758e-08 -9.129 -7.240 1.889 (0) -H(0) 4.042e-26 - H2 2.021e-26 5.616e-26 -25.694 -25.251 0.444 28.59 -Mg 1.052e+00 - Mg+2 1.052e+00 9.610e-01 0.022 -0.017 -0.039 -19.08 - MgOH+ 3.908e-04 2.452e-04 -3.408 -3.611 -0.203 (0) -Na 1.282e+00 - Na+ 1.282e+00 1.515e+00 0.108 0.180 0.072 1.33 - NaOH 2.640e-17 7.336e-17 -16.578 -16.135 0.444 (0) -O(0) 1.656e-35 - O2 8.280e-36 2.301e-35 -35.082 -34.638 0.444 31.89 + OH- 1.050e-06 4.934e-07 -5.979 -6.307 -0.328 3.81 + H+ 1.427e-07 1.000e-07 -6.846 -7.000 -0.154 0.00 + H2O 5.551e+01 9.208e-01 1.744 -0.036 0.000 18.23 +Ca 1.095e+00 + Ca+2 1.095e+00 6.363e-01 0.039 -0.196 -0.236 -14.13 + CaOH+ 4.041e-07 9.730e-07 -6.394 -6.012 0.382 (0) +Cl 3.107e+00 + Cl- 3.107e+00 1.786e+00 0.492 0.252 -0.240 20.22 + HCl 5.506e-10 5.302e-08 -9.259 -7.276 1.984 (0) +H(0) 3.841e-26 + H2 1.920e-26 5.616e-26 -25.717 -25.251 0.466 28.59 +Mg 4.591e-01 + Mg+2 4.589e-01 4.593e-01 -0.338 -0.338 0.000 -18.98 + MgOH+ 1.909e-04 1.195e-04 -3.719 -3.923 -0.203 (0) +O(0) 1.637e-35 + O2 8.185e-36 2.394e-35 -35.087 -34.621 0.466 31.89 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(322 K, 6 atm) H2(g) -22.11 -25.25 -3.14 H2 - H2O(g) -0.97 -0.04 0.92 H2O - Halite -1.12 0.47 1.59 NaCl - O2(g) -31.61 -34.64 -3.03 O2 + H2O(g) -0.96 -0.04 0.92 H2O + O2(g) -31.59 -34.62 -3.03 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2602,60 +2601,59 @@ Initial solution 13. Elements Molality Moles - Cl 3.598e+00 3.598e+00 Charge balance - Mg 8.856e-01 8.856e-01 - Na 1.827e+00 1.827e+00 + Ca 9.587e-01 9.587e-01 + Cl 3.113e+00 3.113e+00 Charge balance + Mg 5.979e-01 5.979e-01 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 50°C) = 269998 - Density (g/cm³) = 1.11327 - Volume (L) = 1.06992 - Viscosity (mPa s) = 0.92110 - Activity of water = 0.893 - Ionic strength (mol/kgw) = 4.483e+00 + Specific Conductance (µS/cm, 50°C) = 244173 + Density (g/cm³) = 1.10818 + Volume (L) = 1.04976 + Viscosity (mPa s) = 0.91370 + Activity of water = 0.921 + Ionic strength (mol/kgw) = 4.669e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.322e-04 + Total alkalinity (eq/kg) = 2.508e-04 Temperature (°C) = 49.60 Pressure (atm) = 5.90 - Electrical balance (eq) = -3.008e-13 + Electrical balance (eq) = -1.802e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 - Total H = 1.110128e+02 - Total O = 5.550655e+01 + Iterations = 6 + Total H = 1.110127e+02 + Total O = 5.550647e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.014e-06 4.784e-07 -5.994 -6.320 -0.326 3.56 - H+ 1.426e-07 1.000e-07 -6.846 -7.000 -0.154 0.00 - H2O 5.551e+01 8.927e-01 1.744 -0.049 0.000 18.23 -Cl 3.598e+00 - Cl- 3.598e+00 2.062e+00 0.556 0.314 -0.242 20.19 - HCl 7.563e-10 6.122e-08 -9.121 -7.213 1.908 (0) -H(0) 4.001e-26 - H2 2.000e-26 5.616e-26 -25.699 -25.251 0.448 28.59 -Mg 8.856e-01 - Mg+2 8.852e-01 8.235e-01 -0.053 -0.084 -0.031 -19.06 - MgOH+ 3.313e-04 2.077e-04 -3.480 -3.682 -0.203 (0) -Na 1.827e+00 - Na+ 1.827e+00 2.175e+00 0.262 0.338 0.076 1.34 - NaOH 3.710e-17 1.042e-16 -16.431 -15.982 0.448 (0) -O(0) 1.603e-35 - O2 8.015e-36 2.250e-35 -35.096 -34.648 0.448 31.89 + OH- 1.050e-06 4.933e-07 -5.979 -6.307 -0.328 3.82 + H+ 1.427e-07 1.000e-07 -6.845 -7.000 -0.155 0.00 + H2O 5.551e+01 9.206e-01 1.744 -0.036 0.000 18.23 +Ca 9.587e-01 + Ca+2 9.587e-01 5.589e-01 -0.018 -0.253 -0.234 -14.13 + CaOH+ 3.538e-07 8.545e-07 -6.451 -6.068 0.383 (0) +Cl 3.113e+00 + Cl- 3.113e+00 1.790e+00 0.493 0.253 -0.240 20.22 + HCl 5.471e-10 5.313e-08 -9.262 -7.275 1.987 (0) +H(0) 3.833e-26 + H2 1.916e-26 5.616e-26 -25.717 -25.251 0.467 28.59 +Mg 5.979e-01 + Mg+2 5.977e-01 6.003e-01 -0.224 -0.222 0.002 -18.98 + MgOH+ 2.495e-04 1.562e-04 -3.603 -3.806 -0.203 (0) +O(0) 1.633e-35 + O2 8.167e-36 2.393e-35 -35.088 -34.621 0.467 31.89 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(322 K, 6 atm) H2(g) -22.11 -25.25 -3.14 H2 - H2O(g) -0.97 -0.05 0.92 H2O - Halite -0.94 0.65 1.59 NaCl - O2(g) -31.62 -34.65 -3.03 O2 + H2O(g) -0.96 -0.04 0.92 H2O + O2(g) -31.59 -34.62 -3.03 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2678,27 +2676,27 @@ Initial solution 14. Elements Molality Moles - Cl 3.839e+00 3.839e+00 Charge balance - Mg 7.640e-01 7.640e-01 - Na 2.311e+00 2.311e+00 + Ca 7.648e-01 7.648e-01 + Cl 3.024e+00 3.024e+00 Charge balance + Mg 7.474e-01 7.474e-01 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 50°C) = 284493 - Density (g/cm³) = 1.12051 - Volume (L) = 1.07790 - Viscosity (mPa s) = 0.92825 - Activity of water = 0.882 - Ionic strength (mol/kgw) = 4.602e+00 + Specific Conductance (µS/cm, 50°C) = 237407 + Density (g/cm³) = 1.10340 + Volume (L) = 1.04771 + Viscosity (mPa s) = 0.91103 + Activity of water = 0.923 + Ionic strength (mol/kgw) = 4.536e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.980e-04 + Total alkalinity (eq/kg) = 2.967e-04 Temperature (°C) = 49.60 Pressure (atm) = 5.90 - Electrical balance (eq) = -6.693e-12 + Electrical balance (eq) = -7.042e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 + Iterations = 6 Total H = 1.110127e+02 Total O = 5.550651e+01 @@ -2707,31 +2705,30 @@ Initial solution 14. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.005e-06 4.729e-07 -5.998 -6.325 -0.328 3.73 - H+ 1.427e-07 1.000e-07 -6.846 -7.000 -0.154 0.00 - H2O 5.551e+01 8.825e-01 1.744 -0.054 0.000 18.23 -Cl 3.839e+00 - Cl- 3.839e+00 2.205e+00 0.584 0.343 -0.241 20.21 - HCl 7.195e-10 6.544e-08 -9.143 -7.184 1.959 (0) -H(0) 3.892e-26 - H2 1.946e-26 5.616e-26 -25.711 -25.251 0.460 28.59 -Mg 7.640e-01 - Mg+2 7.637e-01 7.462e-01 -0.117 -0.127 -0.010 -19.01 - MgOH+ 2.971e-04 1.861e-04 -3.527 -3.730 -0.203 (0) -Na 2.311e+00 - Na+ 2.311e+00 2.807e+00 0.364 0.448 0.084 1.36 - NaOH 4.605e-17 1.329e-16 -16.337 -15.877 0.460 (0) -O(0) 1.524e-35 - O2 7.620e-36 2.199e-35 -35.118 -34.658 0.460 31.89 + OH- 1.050e-06 4.946e-07 -5.979 -6.306 -0.327 3.64 + H+ 1.426e-07 1.000e-07 -6.846 -7.000 -0.154 0.00 + H2O 5.551e+01 9.229e-01 1.744 -0.035 0.000 18.23 +Ca 7.648e-01 + Ca+2 7.648e-01 4.269e-01 -0.116 -0.370 -0.253 -14.19 + CaOH+ 2.835e-07 6.544e-07 -6.547 -6.184 0.363 (0) +Cl 3.024e+00 + Cl- 3.024e+00 1.735e+00 0.481 0.239 -0.241 20.20 + HCl 6.043e-10 5.149e-08 -9.219 -7.288 1.931 (0) +H(0) 3.952e-26 + H2 1.976e-26 5.616e-26 -25.704 -25.251 0.454 28.59 +Mg 7.474e-01 + Mg+2 7.471e-01 7.102e-01 -0.127 -0.149 -0.022 -19.04 + MgOH+ 2.955e-04 1.852e-04 -3.529 -3.732 -0.203 (0) +O(0) 1.693e-35 + O2 8.463e-36 2.405e-35 -35.072 -34.619 0.454 31.89 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(322 K, 6 atm) H2(g) -22.11 -25.25 -3.14 H2 - H2O(g) -0.98 -0.05 0.92 H2O - Halite -0.80 0.79 1.59 NaCl - O2(g) -31.63 -34.66 -3.03 O2 + H2O(g) -0.96 -0.03 0.92 H2O + O2(g) -31.59 -34.62 -3.03 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2754,60 +2751,59 @@ Initial solution 15. Elements Molality Moles - Cl 4.044e+00 4.044e+00 Charge balance - Mg 6.180e-01 6.180e-01 - Na 2.809e+00 2.809e+00 + Ca 5.907e-01 5.907e-01 + Cl 2.922e+00 2.922e+00 Charge balance + Mg 8.703e-01 8.703e-01 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 50°C) = 297967 - Density (g/cm³) = 1.12656 - Volume (L) = 1.08559 - Viscosity (mPa s) = 0.93048 - Activity of water = 0.873 - Ionic strength (mol/kgw) = 4.662e+00 + Specific Conductance (µS/cm, 50°C) = 230223 + Density (g/cm³) = 1.09834 + Volume (L) = 1.04560 + Viscosity (mPa s) = 0.90603 + Activity of water = 0.925 + Ionic strength (mol/kgw) = 4.382e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.447e-04 + Total alkalinity (eq/kg) = 3.246e-04 Temperature (°C) = 49.60 Pressure (atm) = 5.90 - Electrical balance (eq) = -6.940e-11 + Electrical balance (eq) = -2.181e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 - Total H = 1.110127e+02 - Total O = 5.550646e+01 + Iterations = 6 + Total H = 1.110128e+02 + Total O = 5.550654e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 9.960e-07 4.678e-07 -6.002 -6.330 -0.328 3.81 - H+ 1.427e-07 1.000e-07 -6.846 -7.000 -0.154 0.00 - H2O 5.551e+01 8.730e-01 1.744 -0.059 0.000 18.23 -Cl 4.044e+00 - Cl- 4.044e+00 2.325e+00 0.607 0.366 -0.240 20.22 - HCl 7.157e-10 6.902e-08 -9.145 -7.161 1.984 (0) -H(0) 3.839e-26 - H2 1.920e-26 5.616e-26 -25.717 -25.251 0.466 28.59 -Mg 6.180e-01 - Mg+2 6.178e-01 6.187e-01 -0.209 -0.209 0.001 -18.98 - MgOH+ 2.438e-04 1.526e-04 -3.613 -3.816 -0.203 (0) -Na 2.809e+00 - Na+ 2.809e+00 3.447e+00 0.449 0.537 0.089 1.37 - NaOH 5.517e-17 1.614e-16 -16.258 -15.792 0.466 (0) -O(0) 1.471e-35 - O2 7.356e-36 2.152e-35 -35.133 -34.667 0.466 31.89 + OH- 1.049e-06 4.960e-07 -5.979 -6.305 -0.325 3.43 + H+ 1.425e-07 1.000e-07 -6.846 -7.000 -0.154 0.00 + H2O 5.551e+01 9.255e-01 1.744 -0.034 0.000 18.23 +Ca 5.907e-01 + Ca+2 5.907e-01 3.138e-01 -0.229 -0.503 -0.275 -14.26 + CaOH+ 2.201e-07 4.823e-07 -6.657 -6.317 0.341 (0) +Cl 2.922e+00 + Cl- 2.922e+00 1.672e+00 0.466 0.223 -0.242 20.17 + HCl 6.770e-10 4.963e-08 -9.169 -7.304 1.865 (0) +H(0) 4.095e-26 + H2 2.047e-26 5.616e-26 -25.689 -25.251 0.438 28.59 +Mg 8.703e-01 + Mg+2 8.700e-01 7.764e-01 -0.060 -0.110 -0.049 -19.10 + MgOH+ 3.235e-04 2.030e-04 -3.490 -3.692 -0.202 (0) +O(0) 1.763e-35 + O2 8.817e-36 2.419e-35 -35.055 -34.616 0.438 31.89 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(322 K, 6 atm) H2(g) -22.11 -25.25 -3.14 H2 - H2O(g) -0.98 -0.06 0.92 H2O - Halite -0.68 0.90 1.59 NaCl - O2(g) -31.64 -34.67 -3.03 O2 + H2O(g) -0.96 -0.03 0.92 H2O + O2(g) -31.59 -34.62 -3.03 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2830,60 +2826,59 @@ Initial solution 16. Elements Molality Moles - Cl 4.237e+00 4.237e+00 Charge balance - Mg 4.605e-01 4.605e-01 - Na 3.316e+00 3.316e+00 + Ca 4.429e-01 4.429e-01 + Cl 2.956e+00 2.956e+00 Charge balance + Mg 1.035e+00 1.035e+00 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 50°C) = 311040 - Density (g/cm³) = 1.13212 - Volume (L) = 1.09322 - Viscosity (mPa s) = 0.93150 - Activity of water = 0.864 - Ionic strength (mol/kgw) = 4.698e+00 + Specific Conductance (µS/cm, 50°C) = 228425 + Density (g/cm³) = 1.09797 + Volume (L) = 1.04531 + Viscosity (mPa s) = 0.92115 + Activity of water = 0.925 + Ionic strength (mol/kgw) = 4.434e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.833e-04 + Total alkalinity (eq/kg) = 3.939e-04 Temperature (°C) = 49.60 Pressure (atm) = 5.90 - Electrical balance (eq) = -4.938e-10 + Electrical balance (eq) = -3.260e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 - Total H = 1.110126e+02 - Total O = 5.550640e+01 + Iterations = 6 + Total H = 1.110128e+02 + Total O = 5.550661e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 9.862e-07 4.629e-07 -6.006 -6.335 -0.329 3.86 - H+ 1.427e-07 1.000e-07 -6.845 -7.000 -0.155 0.00 - H2O 5.551e+01 8.638e-01 1.744 -0.064 0.000 18.23 -Cl 4.237e+00 - Cl- 4.237e+00 2.437e+00 0.627 0.387 -0.240 20.22 - HCl 7.247e-10 7.235e-08 -9.140 -7.141 1.999 (0) -H(0) 3.808e-26 - H2 1.904e-26 5.616e-26 -25.720 -25.251 0.470 28.59 -Mg 4.605e-01 - Mg+2 4.604e-01 4.679e-01 -0.337 -0.330 0.007 -18.97 - MgOH+ 1.825e-04 1.142e-04 -3.739 -3.942 -0.204 (0) -Na 3.316e+00 - Na+ 3.316e+00 4.094e+00 0.521 0.612 0.092 1.38 - NaOH 6.431e-17 1.897e-16 -16.192 -15.722 0.470 (0) -O(0) 1.429e-35 - O2 7.143e-36 2.107e-35 -35.146 -34.676 0.470 31.89 + OH- 1.049e-06 4.955e-07 -5.979 -6.305 -0.326 3.50 + H+ 1.425e-07 1.000e-07 -6.846 -7.000 -0.154 0.00 + H2O 5.551e+01 9.246e-01 1.744 -0.034 0.000 18.23 +Ca 4.429e-01 + Ca+2 4.429e-01 2.392e-01 -0.354 -0.621 -0.268 -14.24 + CaOH+ 1.647e-07 3.673e-07 -6.783 -6.435 0.348 (0) +Cl 2.956e+00 + Cl- 2.956e+00 1.693e+00 0.471 0.229 -0.242 20.18 + HCl 6.520e-10 5.025e-08 -9.186 -7.299 1.887 (0) +H(0) 4.047e-26 + H2 2.023e-26 5.616e-26 -25.694 -25.251 0.443 28.59 +Mg 1.035e+00 + Mg+2 1.035e+00 9.431e-01 0.015 -0.025 -0.040 -19.08 + MgOH+ 3.928e-04 2.464e-04 -3.406 -3.608 -0.203 (0) +O(0) 1.740e-35 + O2 8.698e-36 2.414e-35 -35.061 -34.617 0.443 31.89 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(322 K, 6 atm) H2(g) -22.11 -25.25 -3.14 H2 - H2O(g) -0.99 -0.06 0.92 H2O - Halite -0.59 1.00 1.59 NaCl - O2(g) -31.65 -34.68 -3.03 O2 + H2O(g) -0.96 -0.03 0.92 H2O + O2(g) -31.59 -34.62 -3.03 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2906,60 +2901,59 @@ Initial solution 17. Elements Molality Moles - Cl 4.529e+00 4.529e+00 Charge balance - Mg 3.538e-01 3.538e-01 - Na 3.822e+00 3.822e+00 + Ca 3.025e-01 3.025e-01 + Cl 2.931e+00 2.931e+00 Charge balance + Mg 1.163e+00 1.163e+00 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 50°C) = 324650 - Density (g/cm³) = 1.14055 - Volume (L) = 1.10212 - Viscosity (mPa s) = 0.95029 - Activity of water = 0.852 - Ionic strength (mol/kgw) = 4.883e+00 + Specific Conductance (µS/cm, 50°C) = 224508 + Density (g/cm³) = 1.09577 + Volume (L) = 1.04433 + Viscosity (mPa s) = 0.92754 + Activity of water = 0.925 + Ionic strength (mol/kgw) = 4.397e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.504e-04 + Total alkalinity (eq/kg) = 4.360e-04 Temperature (°C) = 49.60 Pressure (atm) = 5.90 - Electrical balance (eq) = -6.347e-09 + Electrical balance (eq) = -2.448e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 - Total H = 1.110126e+02 - Total O = 5.550637e+01 + Iterations = 6 + Total H = 1.110129e+02 + Total O = 5.550665e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 9.768e-07 4.566e-07 -6.010 -6.341 -0.330 4.11 - H+ 1.429e-07 1.000e-07 -6.845 -7.000 -0.155 0.00 - H2O 5.551e+01 8.520e-01 1.744 -0.070 0.000 18.23 -Cl 4.529e+00 - Cl- 4.529e+00 2.614e+00 0.656 0.417 -0.239 20.25 - HCl 6.483e-10 7.759e-08 -9.188 -7.110 2.078 (0) -H(0) 3.649e-26 - H2 1.825e-26 5.616e-26 -25.739 -25.251 0.488 28.59 -Mg 3.538e-01 - Mg+2 3.536e-01 3.881e-01 -0.451 -0.411 0.040 -18.89 - MgOH+ 1.496e-04 9.345e-05 -3.825 -4.029 -0.204 (0) -Na 3.822e+00 - Na+ 3.822e+00 4.870e+00 0.582 0.688 0.105 1.41 - NaOH 7.231e-17 2.226e-16 -16.141 -15.653 0.488 (0) -O(0) 1.332e-35 - O2 6.660e-36 2.050e-35 -35.177 -34.688 0.488 31.89 + OH- 1.049e-06 4.959e-07 -5.979 -6.305 -0.325 3.45 + H+ 1.425e-07 1.000e-07 -6.846 -7.000 -0.154 0.00 + H2O 5.551e+01 9.252e-01 1.744 -0.034 0.000 18.23 +Ca 3.025e-01 + Ca+2 3.025e-01 1.614e-01 -0.519 -0.792 -0.273 -14.26 + CaOH+ 1.127e-07 2.481e-07 -6.948 -6.605 0.343 (0) +Cl 2.931e+00 + Cl- 2.931e+00 1.678e+00 0.467 0.225 -0.242 20.17 + HCl 6.698e-10 4.980e-08 -9.174 -7.303 1.871 (0) +H(0) 4.081e-26 + H2 2.041e-26 5.616e-26 -25.690 -25.251 0.440 28.59 +Mg 1.163e+00 + Mg+2 1.163e+00 1.044e+00 0.066 0.019 -0.047 -19.10 + MgOH+ 4.350e-04 2.730e-04 -3.362 -3.564 -0.202 (0) +O(0) 1.757e-35 + O2 8.783e-36 2.417e-35 -35.056 -34.617 0.440 31.89 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(322 K, 6 atm) H2(g) -22.11 -25.25 -3.14 H2 - H2O(g) -0.99 -0.07 0.92 H2O - Halite -0.48 1.10 1.59 NaCl - O2(g) -31.66 -34.69 -3.03 O2 + H2O(g) -0.96 -0.03 0.92 H2O + O2(g) -31.59 -34.62 -3.03 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2982,60 +2976,59 @@ Initial solution 18. Elements Molality Moles - Cl 4.769e+00 4.769e+00 Charge balance - Mg 1.650e-01 1.650e-01 - Na 4.439e+00 4.439e+00 + Ca 1.411e-01 1.411e-01 + Cl 2.897e+00 2.897e+00 Charge balance + Mg 1.308e+00 1.308e+00 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 50°C) = 339448 - Density (g/cm³) = 1.14723 - Volume (L) = 1.11149 - Viscosity (mPa s) = 0.95574 - Activity of water = 0.841 - Ionic strength (mol/kgw) = 4.934e+00 + Specific Conductance (µS/cm, 50°C) = 219619 + Density (g/cm³) = 1.09302 + Volume (L) = 1.04312 + Viscosity (mPa s) = 0.93483 + Activity of water = 0.926 + Ionic strength (mol/kgw) = 4.345e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 7.116e-05 + Total alkalinity (eq/kg) = 4.797e-04 Temperature (°C) = 49.60 Pressure (atm) = 5.90 - Electrical balance (eq) = -4.161e-08 + Electrical balance (eq) = -1.614e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 - Total H = 1.110125e+02 - Total O = 5.550629e+01 + Iterations = 6 + Total H = 1.110129e+02 + Total O = 5.550670e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 9.648e-07 4.505e-07 -6.016 -6.346 -0.331 4.18 - H+ 1.429e-07 1.000e-07 -6.845 -7.000 -0.155 0.00 - H2O 5.551e+01 8.407e-01 1.744 -0.075 0.000 18.23 -Cl 4.769e+00 - Cl- 4.769e+00 2.755e+00 0.678 0.440 -0.238 20.26 - HCl 6.499e-10 8.178e-08 -9.187 -7.087 2.100 (0) -H(0) 3.606e-26 - H2 1.803e-26 5.616e-26 -25.744 -25.251 0.493 28.59 -Mg 1.650e-01 - Mg+2 1.649e-01 1.849e-01 -0.783 -0.733 0.050 -18.86 - MgOH+ 7.034e-05 4.393e-05 -4.153 -4.357 -0.204 (0) -Na 4.439e+00 - Na+ 4.439e+00 5.706e+00 0.647 0.756 0.109 1.42 - NaOH 8.262e-17 2.573e-16 -16.083 -15.590 0.493 (0) -O(0) 1.281e-35 - O2 6.407e-36 1.996e-35 -35.193 -34.700 0.493 31.89 + OH- 1.049e-06 4.963e-07 -5.979 -6.304 -0.325 3.37 + H+ 1.425e-07 1.000e-07 -6.846 -7.000 -0.154 0.00 + H2O 5.551e+01 9.261e-01 1.744 -0.033 0.000 18.23 +Ca 1.411e-01 + Ca+2 1.411e-01 7.406e-02 -0.850 -1.130 -0.280 -14.28 + CaOH+ 5.265e-08 1.139e-07 -7.279 -6.943 0.335 (0) +Cl 2.897e+00 + Cl- 2.897e+00 1.657e+00 0.462 0.219 -0.243 20.16 + HCl 6.960e-10 4.918e-08 -9.157 -7.308 1.849 (0) +H(0) 4.130e-26 + H2 2.065e-26 5.616e-26 -25.685 -25.251 0.434 28.59 +Mg 1.308e+00 + Mg+2 1.307e+00 1.149e+00 0.116 0.060 -0.056 -19.12 + MgOH+ 4.788e-04 3.006e-04 -3.320 -3.522 -0.202 (0) +O(0) 1.781e-35 + O2 8.906e-36 2.422e-35 -35.050 -34.616 0.434 31.89 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(322 K, 6 atm) H2(g) -22.11 -25.25 -3.14 H2 - H2O(g) -1.00 -0.08 0.92 H2O - Halite -0.39 1.20 1.59 NaCl - O2(g) -31.67 -34.70 -3.03 O2 + H2O(g) -0.96 -0.03 0.92 H2O + O2(g) -31.58 -34.62 -3.03 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3246,7 +3239,7 @@ Reading input data for simulation 46. ------------------------------------- - Reading data from rho74.prn ... + Reading data from rho_MgCaCl.74.prn ... ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- @@ -4076,6 +4069,539 @@ Reading input data for simulation 57. Beginning of initial solution calculations. ------------------------------------------- +Initial solution 12. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.095e+00 1.095e+00 + Cl 3.106e+00 3.106e+00 Charge balance + Mg 4.591e-01 4.591e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 74°C) = 333776 + Density (g/cm³) = 1.09622 + Volume (L) = 1.06291 + Viscosity (mPa s) = 0.62952 + Activity of water = 0.921 + Ionic strength (mol/kgw) = 4.659e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.054e-03 + Temperature (°C) = 74.50 + Pressure (atm) = 5.90 + Electrical balance (eq) = -6.046e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Total H = 1.110135e+02 + Total O = 5.550727e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.077e-06 1.851e-06 -5.390 -5.733 -0.343 3.88 + H+ 1.449e-07 1.000e-07 -6.839 -7.000 -0.161 0.00 + H2O 5.551e+01 9.208e-01 1.744 -0.036 0.000 18.47 +Ca 1.095e+00 + Ca+2 1.095e+00 5.738e-01 0.039 -0.241 -0.280 -14.25 + CaOH+ 3.472e-07 8.775e-07 -6.459 -6.057 0.403 (0) +Cl 3.106e+00 + Cl- 3.106e+00 1.727e+00 0.492 0.237 -0.255 20.08 + HCl 4.569e-10 4.392e-08 -9.340 -7.357 1.983 (0) +H(0) 3.158e-26 + H2 1.579e-26 4.616e-26 -25.802 -25.336 0.466 28.57 +Mg 4.591e-01 + Mg+2 4.581e-01 4.167e-01 -0.339 -0.380 -0.041 -19.91 + MgOH+ 1.050e-03 6.437e-04 -2.979 -3.191 -0.212 (0) +O(0) 5.639e-29 + O2 2.819e-29 8.242e-29 -28.550 -28.084 0.466 32.95 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(347 K, 6 atm) + + H2(g) -22.20 -25.34 -3.14 H2 + H2O(g) -0.47 -0.04 0.43 H2O + O2(g) -24.98 -28.08 -3.10 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 58. +------------------------------------- + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 13. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 9.587e-01 9.587e-01 + Cl 3.112e+00 3.112e+00 Charge balance + Mg 5.979e-01 5.979e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 74°C) = 331137 + Density (g/cm³) = 1.09518 + Volume (L) = 1.06221 + Viscosity (mPa s) = 0.63428 + Activity of water = 0.921 + Ionic strength (mol/kgw) = 4.667e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.376e-03 + Temperature (°C) = 74.50 + Pressure (atm) = 5.90 + Electrical balance (eq) = -6.418e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Total H = 1.110138e+02 + Total O = 5.550759e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.077e-06 1.850e-06 -5.390 -5.733 -0.343 3.90 + H+ 1.449e-07 1.000e-07 -6.839 -7.000 -0.161 0.00 + H2O 5.551e+01 9.206e-01 1.744 -0.036 0.000 18.47 +Ca 9.587e-01 + Ca+2 9.587e-01 5.039e-01 -0.018 -0.298 -0.279 -14.24 + CaOH+ 3.040e-07 7.705e-07 -6.517 -6.113 0.404 (0) +Cl 3.112e+00 + Cl- 3.112e+00 1.730e+00 0.493 0.238 -0.255 20.08 + HCl 4.541e-10 4.400e-08 -9.343 -7.357 1.986 (0) +H(0) 3.152e-26 + H2 1.576e-26 4.616e-26 -25.802 -25.336 0.467 28.57 +Mg 5.979e-01 + Mg+2 5.965e-01 5.445e-01 -0.224 -0.264 -0.040 -19.91 + MgOH+ 1.371e-03 8.410e-04 -2.863 -3.075 -0.212 (0) +O(0) 5.627e-29 + O2 2.813e-29 8.240e-29 -28.551 -28.084 0.467 32.95 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(347 K, 6 atm) + + H2(g) -22.20 -25.34 -3.14 H2 + H2O(g) -0.47 -0.04 0.43 H2O + O2(g) -24.98 -28.08 -3.10 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 59. +------------------------------------- + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 14. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 7.648e-01 7.648e-01 + Cl 3.023e+00 3.023e+00 Charge balance + Mg 7.474e-01 7.474e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 74°C) = 322380 + Density (g/cm³) = 1.09053 + Volume (L) = 1.06005 + Viscosity (mPa s) = 0.63175 + Activity of water = 0.923 + Ionic strength (mol/kgw) = 4.533e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.629e-03 + Temperature (°C) = 74.50 + Pressure (atm) = 5.90 + Electrical balance (eq) = -2.389e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Total H = 1.110141e+02 + Total O = 5.550785e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.074e-06 1.855e-06 -5.390 -5.732 -0.342 3.70 + H+ 1.448e-07 1.000e-07 -6.839 -7.000 -0.161 0.00 + H2O 5.551e+01 9.229e-01 1.744 -0.035 0.000 18.47 +Ca 7.648e-01 + Ca+2 7.648e-01 3.850e-01 -0.116 -0.415 -0.298 -14.30 + CaOH+ 2.443e-07 5.901e-07 -6.612 -6.229 0.383 (0) +Cl 3.023e+00 + Cl- 3.023e+00 1.677e+00 0.480 0.225 -0.256 20.05 + HCl 5.018e-10 4.265e-08 -9.299 -7.370 1.929 (0) +H(0) 3.251e-26 + H2 1.625e-26 4.616e-26 -25.789 -25.336 0.453 28.57 +Mg 7.474e-01 + Mg+2 7.458e-01 6.443e-01 -0.127 -0.191 -0.064 -19.96 + MgOH+ 1.625e-03 9.976e-04 -2.789 -3.001 -0.212 (0) +O(0) 5.831e-29 + O2 2.916e-29 8.281e-29 -28.535 -28.082 0.453 32.95 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(347 K, 6 atm) + + H2(g) -22.20 -25.34 -3.14 H2 + H2O(g) -0.47 -0.03 0.43 H2O + O2(g) -24.98 -28.08 -3.10 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 60. +------------------------------------- + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 15. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 5.907e-01 5.907e-01 + Cl 2.920e+00 2.920e+00 Charge balance + Mg 8.703e-01 8.703e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 74°C) = 313000 + Density (g/cm³) = 1.08559 + Volume (L) = 1.05785 + Viscosity (mPa s) = 0.62766 + Activity of water = 0.926 + Ionic strength (mol/kgw) = 4.379e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.783e-03 + Temperature (°C) = 74.50 + Pressure (atm) = 5.90 + Electrical balance (eq) = -6.943e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Total H = 1.110142e+02 + Total O = 5.550800e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.070e-06 1.860e-06 -5.390 -5.730 -0.340 3.48 + H+ 1.447e-07 1.000e-07 -6.840 -7.000 -0.160 0.00 + H2O 5.551e+01 9.255e-01 1.744 -0.034 0.000 18.47 +Ca 5.907e-01 + Ca+2 5.907e-01 2.830e-01 -0.229 -0.548 -0.320 -14.37 + CaOH+ 1.903e-07 4.350e-07 -6.721 -6.361 0.359 (0) +Cl 2.920e+00 + Cl- 2.920e+00 1.617e+00 0.465 0.209 -0.257 20.02 + HCl 5.624e-10 4.111e-08 -9.250 -7.386 1.864 (0) +H(0) 3.368e-26 + H2 1.684e-26 4.616e-26 -25.774 -25.336 0.438 28.57 +Mg 8.703e-01 + Mg+2 8.685e-01 7.045e-01 -0.061 -0.152 -0.091 -20.02 + MgOH+ 1.779e-03 1.094e-03 -2.750 -2.961 -0.211 (0) +O(0) 6.076e-29 + O2 3.038e-29 8.327e-29 -28.517 -28.079 0.438 32.95 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(347 K, 6 atm) + + H2(g) -22.20 -25.34 -3.14 H2 + H2O(g) -0.46 -0.03 0.43 H2O + O2(g) -24.98 -28.08 -3.10 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 61. +------------------------------------- + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 16. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 4.429e-01 4.429e-01 + Cl 2.954e+00 2.954e+00 Charge balance + Mg 1.035e+00 1.035e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 74°C) = 311103 + Density (g/cm³) = 1.08536 + Volume (L) = 1.05742 + Viscosity (mPa s) = 0.63714 + Activity of water = 0.925 + Ionic strength (mol/kgw) = 4.430e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.163e-03 + Temperature (°C) = 74.50 + Pressure (atm) = 5.90 + Electrical balance (eq) = -1.058e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Total H = 1.110146e+02 + Total O = 5.550838e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.072e-06 1.859e-06 -5.390 -5.731 -0.341 3.55 + H+ 1.448e-07 1.000e-07 -6.839 -7.000 -0.161 0.00 + H2O 5.551e+01 9.247e-01 1.744 -0.034 0.000 18.47 +Ca 4.429e-01 + Ca+2 4.429e-01 2.157e-01 -0.354 -0.666 -0.313 -14.35 + CaOH+ 1.423e-07 3.312e-07 -6.847 -6.480 0.367 (0) +Cl 2.954e+00 + Cl- 2.954e+00 1.637e+00 0.470 0.214 -0.256 20.03 + HCl 5.418e-10 4.162e-08 -9.266 -7.381 1.885 (0) +H(0) 3.329e-26 + H2 1.665e-26 4.616e-26 -25.779 -25.336 0.443 28.57 +Mg 1.035e+00 + Mg+2 1.033e+00 8.554e-01 0.014 -0.068 -0.082 -20.00 + MgOH+ 2.159e-03 1.327e-03 -2.666 -2.877 -0.211 (0) +O(0) 5.994e-29 + O2 2.997e-29 8.312e-29 -28.523 -28.080 0.443 32.95 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(347 K, 6 atm) + + H2(g) -22.20 -25.34 -3.14 H2 + H2O(g) -0.46 -0.03 0.43 H2O + O2(g) -24.98 -28.08 -3.10 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 62. +------------------------------------- + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 17. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 3.025e-01 3.025e-01 + Cl 2.929e+00 2.929e+00 Charge balance + Mg 1.163e+00 1.163e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 74°C) = 306211 + Density (g/cm³) = 1.08327 + Volume (L) = 1.05634 + Viscosity (mPa s) = 0.64074 + Activity of water = 0.925 + Ionic strength (mol/kgw) = 4.393e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.395e-03 + Temperature (°C) = 74.50 + Pressure (atm) = 5.90 + Electrical balance (eq) = -7.804e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Total H = 1.110148e+02 + Total O = 5.550861e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.071e-06 1.860e-06 -5.390 -5.731 -0.340 3.50 + H+ 1.447e-07 1.000e-07 -6.839 -7.000 -0.161 0.00 + H2O 5.551e+01 9.253e-01 1.744 -0.034 0.000 18.47 +Ca 3.025e-01 + Ca+2 3.025e-01 1.456e-01 -0.519 -0.837 -0.318 -14.37 + CaOH+ 9.736e-08 2.237e-07 -7.012 -6.650 0.361 (0) +Cl 2.929e+00 + Cl- 2.929e+00 1.622e+00 0.467 0.210 -0.257 20.02 + HCl 5.569e-10 4.125e-08 -9.254 -7.385 1.870 (0) +H(0) 3.358e-26 + H2 1.679e-26 4.616e-26 -25.775 -25.336 0.439 28.57 +Mg 1.163e+00 + Mg+2 1.161e+00 9.469e-01 0.065 -0.024 -0.089 -20.01 + MgOH+ 2.391e-03 1.470e-03 -2.621 -2.833 -0.211 (0) +O(0) 6.054e-29 + O2 3.027e-29 8.323e-29 -28.519 -28.080 0.439 32.95 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(347 K, 6 atm) + + H2(g) -22.20 -25.34 -3.14 H2 + H2O(g) -0.46 -0.03 0.43 H2O + O2(g) -24.98 -28.08 -3.10 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 63. +------------------------------------- + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 18. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.411e-01 1.411e-01 + Cl 2.895e+00 2.895e+00 Charge balance + Mg 1.308e+00 1.308e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 74°C) = 300058 + Density (g/cm³) = 1.08065 + Volume (L) = 1.05502 + Viscosity (mPa s) = 0.64478 + Activity of water = 0.926 + Ionic strength (mol/kgw) = 4.341e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.635e-03 + Temperature (°C) = 74.50 + Pressure (atm) = 5.90 + Electrical balance (eq) = -5.009e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Total H = 1.110151e+02 + Total O = 5.550885e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.069e-06 1.862e-06 -5.391 -5.730 -0.340 3.42 + H+ 1.447e-07 1.000e-07 -6.840 -7.000 -0.160 0.00 + H2O 5.551e+01 9.262e-01 1.744 -0.033 0.000 18.47 +Ca 1.411e-01 + Ca+2 1.411e-01 6.677e-02 -0.850 -1.175 -0.325 -14.39 + CaOH+ 4.555e-08 1.027e-07 -7.342 -6.988 0.353 (0) +Cl 2.895e+00 + Cl- 2.895e+00 1.602e+00 0.462 0.205 -0.257 20.01 + HCl 5.788e-10 4.072e-08 -9.237 -7.390 1.847 (0) +H(0) 3.398e-26 + H2 1.699e-26 4.616e-26 -25.770 -25.336 0.434 28.57 +Mg 1.308e+00 + Mg+2 1.305e+00 1.042e+00 0.116 0.018 -0.098 -20.03 + MgOH+ 2.631e-03 1.619e-03 -2.580 -2.791 -0.211 (0) +O(0) 6.139e-29 + O2 3.069e-29 8.339e-29 -28.513 -28.079 0.434 32.95 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(347 K, 6 atm) + + H2(g) -22.20 -25.34 -3.14 H2 + H2O(g) -0.46 -0.03 0.43 H2O + O2(g) -24.98 -28.08 -3.10 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 64. +------------------------------------- + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 65. +------------------------------------- + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + Initial solution 1. -----------------------------Solution composition------------------------------ @@ -4132,7 +4658,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 58. +Reading input data for simulation 66. ------------------------------------- ------------------------------------------- @@ -4195,7 +4721,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 59. +Reading input data for simulation 67. ------------------------------------- ------------------------------------------- @@ -4258,11 +4784,11 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 60. +Reading input data for simulation 68. ------------------------------------- - Reading data from rho99.prn ... + Reading data from rho_MgCaCl.99.prn ... ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- @@ -4335,7 +4861,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 61. +Reading input data for simulation 69. ------------------------------------- ------------------------------------------- @@ -4410,7 +4936,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 62. +Reading input data for simulation 70. ------------------------------------- ------------------------------------------- @@ -4485,7 +5011,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 63. +Reading input data for simulation 71. ------------------------------------- ------------------------------------------- @@ -4560,7 +5086,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 64. +Reading input data for simulation 72. ------------------------------------- ------------------------------------------- @@ -4635,7 +5161,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 65. +Reading input data for simulation 73. ------------------------------------- ------------------------------------------- @@ -4710,7 +5236,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 66. +Reading input data for simulation 74. ------------------------------------- ------------------------------------------- @@ -4785,7 +5311,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 67. +Reading input data for simulation 75. ------------------------------------- ------------------------------------------- @@ -4860,7 +5386,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 68. +Reading input data for simulation 76. ------------------------------------- ------------------------------------------- @@ -4935,7 +5461,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 69. +Reading input data for simulation 77. ------------------------------------- ------------------------------------------- @@ -5010,7 +5536,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 70. +Reading input data for simulation 78. ------------------------------------- ------------------------------------------- @@ -5085,7 +5611,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 71. +Reading input data for simulation 79. ------------------------------------- ------------------------------------------- @@ -5160,7 +5686,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 72. +Reading input data for simulation 80. ------------------------------------- ------------------------------------------- @@ -5235,7 +5761,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 73. +Reading input data for simulation 81. ------------------------------------- ------------------------------------------- @@ -5310,7 +5836,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 74. +Reading input data for simulation 82. ------------------------------------- ------------------------------------------- @@ -5385,7 +5911,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 75. +Reading input data for simulation 83. ------------------------------------- ------------------------------------------- @@ -5460,7 +5986,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 76. +Reading input data for simulation 84. ------------------------------------- ------------------------------------------- @@ -5535,7 +6061,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 77. +Reading input data for simulation 85. ------------------------------------- ------------------------------------------- @@ -5610,7 +6136,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 78. +Reading input data for simulation 86. ------------------------------------- ------------------ @@ -5618,7 +6144,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 79. +Reading input data for simulation 87. ------------------------------------- ------------------------------------------- @@ -5681,7 +6207,7 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 80. +Reading input data for simulation 88. ------------------------------------- ------------------------------------------- @@ -5744,6 +6270,6 @@ End of simulation. ------------------ ------------------------------------- -Reading input data for simulation 81. +Reading input data for simulation 89. ------------------------------------- diff --git a/mytest/rho_MgNaCl.out b/mytest/rho_MgNaCl.out index d059d7427..e671136bf 100644 --- a/mytest/rho_MgNaCl.out +++ b/mytest/rho_MgNaCl.out @@ -37,7 +37,7 @@ Reading input data for simulation 1. SOLUTION 1 pH 7 charge SELECTED_OUTPUT - file rho24.prn + file rho_MgNaCl.24.prn reset false PRINT selected_output true @@ -144,7 +144,7 @@ Reading input data for simulation 2. selected_output false echo_input false - Reading data from rho24.prn ... + Reading data from rho_MgNaCl.24.prn ... ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- @@ -1711,7 +1711,7 @@ Reading input data for simulation 24. ------------------------------------- - Reading data from rho49.prn ... + Reading data from rho_MgNaCl.49.prn ... ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- @@ -3278,7 +3278,7 @@ Reading input data for simulation 46. ------------------------------------- - Reading data from rho74.prn ... + Reading data from rho_MgNaCl.74.prn ... ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- @@ -4845,7 +4845,7 @@ Reading input data for simulation 68. ------------------------------------- - Reading data from rho99.prn ... + Reading data from rho_MgNaCl.99.prn ... ------------------------------------------- Beginning of initial solution calculations. -------------------------------------------