From b624e3522c575f25b08fa7d40b9ac85748ed9755 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Wed, 22 May 2024 20:45:16 -0600 Subject: [PATCH 1/5] Tonys changes to Br in phreeqc.dat, amm.dat, and pitzer.dat. New test case NaK_ClBr. --- database/Amm.dat | 9 +- database/phreeqc.dat | 8 +- database/pitzer.dat | 9 +- mytest/CMakeLists.txt | 1 + mytest/NaK_ClBr | 236 ++ mytest/NaK_ClBr.out | 4833 +++++++++++++++++++++++++++++++++++++++ mytest/NaK_ClBr_101.sel | 66 + 7 files changed, 5149 insertions(+), 13 deletions(-) create mode 100644 mytest/NaK_ClBr create mode 100644 mytest/NaK_ClBr.out create mode 100644 mytest/NaK_ClBr_101.sel diff --git a/database/Amm.dat b/database/Amm.dat index 8c8c47015..2ae946d51 100644 --- a/database/Amm.dat +++ b/database/Amm.dat @@ -1,6 +1,6 @@ -# File 1 = C:\GitPrograms\phreeqc3-1\database\Amm.dat, 17/05/2024 14:30, 1947 lines, 55811 bytes, md5=f11f0d8a8ca35e2b27e82514f241db82 -# Created 17 May 2024 14:30:37 -# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "Amm.dat" +# File 1 = C:\GitPrograms\phreeqc3-1\database\Amm.dat, 22/05/2024 19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b +# Created 22 May 2024 19:55:37 +# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts Amm.dat # PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: # diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. @@ -176,7 +176,7 @@ Br- = Br- -gamma 3 0 -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82 - -dw 2.01e-9 139 2.94 0 1.304 + -dw 2.09e-9 208 3.5 0 0.5737 Zn+2 = Zn+2 -gamma 5 0 -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 @@ -1887,6 +1887,7 @@ Pyrolusite 200 SAVE moles * SOLN_VOL -end +END # ============================================================================================= #(a) means amorphous. (d) means disordered, or less crystalline. #(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), diff --git a/database/phreeqc.dat b/database/phreeqc.dat index 5fe91c4a1..c8e0f4c74 100644 --- a/database/phreeqc.dat +++ b/database/phreeqc.dat @@ -1,6 +1,6 @@ -# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc.dat, 07/05/2024 14:37, 1961 lines, 56151 bytes, md5=996b3d979d94f4baeb9d27addf2b91a4 -# Created 17 May 2024 14:30:43 -# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "phreeqc.dat" +# File 1 = C:\GitPrograms\phreeqc3-1\database\Amm.dat, 22/05/2024 19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b +# Created 22 May 2024 19:55:37 +# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts Amm.dat # PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: # diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. @@ -177,7 +177,7 @@ Br- = Br- -gamma 3 0 -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82 - -dw 2.01e-9 139 2.94 0 1.304 + -dw 2.09e-9 208 3.5 0 0.5737 Zn+2 = Zn+2 -gamma 5 0 -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 diff --git a/database/pitzer.dat b/database/pitzer.dat index 66e866146..c77909a78 100644 --- a/database/pitzer.dat +++ b/database/pitzer.dat @@ -1,6 +1,6 @@ -# File 1 = C:\GitPrograms\phreeqc3-1\database\pitzer.dat, 07/05/2024 14:37, 1032 lines, 37439 bytes, md5=8c8a391e10b8f6a9fabafe33d779565e -# Created 17 May 2024 14:30:44 -# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "pitzer.dat" +# File 1 = C:\GitPrograms\phreeqc3-1\database\pitzer.dat, 22/05/2024 19:46, 1033 lines, 38088 bytes, md5=d70476773ed110a269ebbcaf334f1133 +# Created 22 May 2024 19:49:25 +# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts pitzer.dat # Pitzer.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using # diffusion coefficients of species, molal volumina of aqueous species and minerals, and critical temperatures and pressures of gases used in Peng-Robinson's EOS. @@ -108,7 +108,7 @@ B(OH)3 = B(OH)3 Br- = Br- -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 -viscosity -1.16e-2 -5.23e-2 5.54e-2 1.22e-2 0.119 0.9969 0.818 - -dw 2.01e-9 139 2.949 0 1.321 + -dw 2.09e-9 208 3.5 0 0.5737 H4SiO4 = H4SiO4 -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt 2*H2O in a1 -dw 1.1e-9 @@ -972,7 +972,6 @@ KOH K+ 1 OH- 1 HCl H+ 1 Cl- 1 H2SO4 H+ 2 SO4-2 1 HBr H+ 1 Br- 1 - END # For the reaction aA + bB = cC + dD, diff --git a/mytest/CMakeLists.txt b/mytest/CMakeLists.txt index c31c88c6e..1f3dc3674 100644 --- a/mytest/CMakeLists.txt +++ b/mytest/CMakeLists.txt @@ -279,6 +279,7 @@ set(TESTS NaK_Mg_ClSO4 NaKCl NaKCl_Lang + NaK_ClBr NaMgCl NaNH4K_ClBrSO4 NaOH_density diff --git a/mytest/NaK_ClBr b/mytest/NaK_ClBr new file mode 100644 index 000000000..d9ca26308 --- /dev/null +++ b/mytest/NaK_ClBr @@ -0,0 +1,236 @@ +DATABASE ../database/pitzer.dat +#PRINT; -reset false +# Data from Stearn 1922, JACS 44, 670-678. +SELECTED_OUTPUT 101 + -file NaK_ClBr_101.sel +USER_PUNCH 101 + -headings Mu SC + -start +10 PUNCH STR_F$(MU, 20, 12) +20 PUNCH STR_F$(SC, 20, 10) + -end + +SOLUTION_SPREAD 1 +-units mol/kgw; -density 1 calc +number Na Cl +1 0.10 0.10 +2 0.25 0.25 +3 0.50 0.50 +4 1.00 1.00 +5 2.00 2.00 +6 4.00 4.00 +USER_GRAPH 1 +-headings NaCl +-initial_solutions true +-connect_simulations false +-axis_titles "mol / L" "LL / (mS.cm2/eq)" "rho / (kg/L)" +-axis_scale x_axis 0 4 +10 c = (tot("Cl") / soln_vol) : llc = sc / 1e3 / c +20 data 106.82, 100.11, 93.92, 86.36, 75.90, 60.11, +30 restore 20 : dim ll(10) : for i = 1 to cell_no : read ll(i) : next i : i1 = i - 1 : put(ll(i1), i1) +40 plot_xy c, ll(i1), line_width = 0 +50 plot_xy c, sc / 1e3 / c, color = Red, symbol = None +60 data 1.0012, 1.0073, 1.0172, 1.0363, 1.0710, 1.1357 +70 restore 60 : dim rr(10) : for i = 1 to cell_no : read rr(i) : next i : i1 = i - 1 : put(rr(i1), i1) +80 plot_xy c, rr(i1), line_width = 0, y_axis = 2 , color = Red , symbol = Square +90 plot_xy c, rho, color = Red, symbol = None , y_axis = 2 +END + +SOLUTION_SPREAD 2 +-units mol/kgw; -density 1 calc +number K Cl +11 0.10 0.10 +12 0.25 0.25 +13 0.50 0.50 +14 1.00 1.00 +15 2.00 2.00 +16 4.00 4.00 +USER_GRAPH 1 +-headings KCl +10 c = (tot("Cl") / soln_vol) : llc = sc / 1e3 / c +20 data 128.34, 121.98, 117.06, 111.60, 105.70, 96.25 +30 restore 20 : dim ll(20) : for i = 11 to cell_no : read ll(i) : next i : i1 = i - 1 : put(ll(i1), i1) +40 plot_xy c, ll(i1), line_width = 0 +50 plot_xy c, sc / 1e3 / c, color = Green, symbol = None +60 data 1.0017, 1.0087, 1.0197, 1.0410, 1.0806, 1.1513 +70 restore 60 : dim rr(20) : for i = 11 to cell_no : read rr(i) : next i : i1 = i - 1 : put(rr(i1), i1) +80 plot_xy c, rr(i1), line_width = 0, y_axis = 2 , color = Green , symbol = Diamond +90 plot_xy c, rho, color = Green, symbol = None , y_axis = 2 +END + +USER_GRAPH 1 +-headings 2NaCl:KCl +-connect_simulations true +10 c = (tot("Cl") / soln_vol) : llc = sc / 1e3 / c +20 data 114.12, 107.02, 101.51, 94.14, 85.17, 71.21 +30 restore 20 : dim ll(20) : for i = 1 to cell_no : read ll(i) : next i : i1 = i - 1 : put(ll(i1), i1) +40 plot_xy c, ll(i1), line_width = 0 +50 sce = sc / 1e3 / c : plot_xy c, sce, color = Blue, symbol = None +52 put(abs(ll(i1) / sce - 1) + get(31), 31) : put(1 + get(32), 32) +60 data 1.0015, 1.0079, 1.0180, 1.0378, 1.0747, 1.1413 +70 restore 60 : dim rr(10) : for i = 1 to cell_no : read rr(i) : next i : i1 = i - 1 : put(rr(i1), i1) +80 plot_xy c, rr(i1), line_width = 0, y_axis = 2 , color = Blue , symbol = Triangle +90 plot_xy c, rho, color = Blue, symbol = None , y_axis = 2 +MIX 1; 1 0.6666; 11 0.3334; END +MIX 2; 2 0.6666; 12 0.3334; END +MIX 3; 3 0.6666; 13 0.3334; END +MIX 4; 4 0.6666; 14 0.3334; END +MIX 5; 5 0.6666; 15 0.3334; END +MIX 6; 6 0.6666; 16 0.3334; END + +USER_GRAPH 1 +-headings NaCl:KCl +-connect_simulations true +10 c = (tot("Cl") / soln_vol) : llc = sc / 1e3 / c +20 data 117.46, 110.69, 105.16, 98.75, 90.12, 77.06 +30 restore 20 : dim ll(20) : for i = 1 to cell_no : read ll(i) : next i : i1 = i - 1 : put(ll(i1), i1) +40 plot_xy c, ll(i1), line_width = 0 +50 sce = sc / 1e3 / c : plot_xy c, sce, color = Orange, symbol = None +52 put(abs(ll(i1) / sce - 1) + get(31), 31) : put(1 + get(32), 32) +60 data 1.0014, 1.0081, 1.0185, 1.0384, 1.0767, 1.1437 +70 restore 60 : dim rr(10) : for i = 1 to cell_no : read rr(i) : next i : i1 = i - 1 : put(rr(i1), i1) +80 plot_xy c, rr(i1), line_width = 0, y_axis = 2 , color = Orange , symbol = Triangle +90 plot_xy c, rho, color = Orange, symbol = None , y_axis = 2 +MIX 1; 1 0.5; 11 0.5; END +MIX 2; 2 0.5; 12 0.5; END +MIX 3; 3 0.5; 13 0.5; END +MIX 4; 4 0.5; 14 0.5; END +MIX 5; 5 0.5; 15 0.5; END +MIX 6; 6 0.5; 16 0.5; END + +USER_GRAPH 1 +-headings NaCl:2KCl +-connect_simulations true +10 c = (tot("Cl") / soln_vol) : llc = sc / 1e3 / c +20 data 120.97, 114.58, 109.10, 102.82, 95.20, 83.31 +30 restore 20 : dim ll(20) : for i = 1 to cell_no : read ll(i) : next i : i1 = i - 1 : put(ll(i1), i1) +40 plot_xy c, ll(i1), line_width = 0 +50 sce = sc / 1e3 / c : plot_xy c, sce, color = Magenta, symbol = None +52 put(abs(ll(i1) / sce - 1) + get(31), 31) : put(1 + get(32), 32) +54 if cell_no = 6 then print 'AARD of mixed Na,KCl: ' + str_f$(get(31) / get(32) * 100, 0, 2 ) + ' %' +60 data 1.0015, 1.0082, 1.0188, 1.0394, 1.0780, 1.1459 +70 restore 60 : dim rr(10) : for i = 1 to cell_no : read rr(i) : next i : i1 = i - 1 : put(rr(i1), i1) +80 plot_xy c, rr(i1), line_width = 0, y_axis = 2 , color = Magenta , symbol = Triangle +90 plot_xy c, rho, color = Magenta, symbol = None , y_axis = 2 +MIX 1; 1 0.3334; 11 0.6666; END +MIX 2; 2 0.3334; 12 0.6666; END +MIX 3; 3 0.3334; 13 0.6666; END +MIX 4; 4 0.3334; 14 0.6666; END +MIX 5; 5 0.3334; 15 0.6666; END +MIX 6; 6 0.3334; 16 0.6666; END + +USER_GRAPH 1; -active false + +SOLUTION_SPREAD 1 +-units mol/kgw; -density 1 calc +number Na Br +1 0.10 0.10 +2 0.25 0.25 +3 0.50 0.50 +4 1.00 1.00 +5 2.00 2.00 +6 3.00 3.00 +7 4.00 4.00 +USER_GRAPH 2 +-headings NaBr +-initial_solutions true +-connect_simulations false +-axis_titles "mol / L" "LL / (mS.cm2/eq)" "rho / (kg/L)" +-axis_scale x_axis 0 4 +10 c = (tot("Br") / soln_vol) : llc = sc / 1e3 / c +20 data 110.60, 103.42, 97.86, 90.60, 80.50, 72.39, 64.85 +30 restore 20 : dim ll(10) : for i = 1 to cell_no : read ll(i) : next i : i1 = i - 1 : put(ll(i1), i1) +40 plot_xy c, ll(i1), line_width = 0 +50 plot_xy c, sc / 1e3 / c, color = Red, symbol = None +60 data 1.0042, 1.0160, 1.0350, 1.0724, 1.1424, 1.2084, 1.2707 +70 restore 60 : dim rr(10) : for i = 1 to cell_no : read rr(i) : next i : i1 = i - 1 : put(rr(i1), i1) +80 plot_xy c, rr(i1), line_width = 0, y_axis = 2 , color = Red , symbol = Square +90 plot_xy c, rho, color = Red, symbol = None , y_axis = 2 +END + +SOLUTION_SPREAD 2 +-units mol/kgw; -density 1 calc +number K Br +11 0.10 0.10 +12 0.25 0.25 +13 0.50 0.50 +14 1.00 1.00 +15 2.00 2.00 +16 3.00 3.00 +17 4.00 4.00 +USER_GRAPH 2 +-headings KBr +10 c = (tot("Br") / soln_vol) : llc = sc / 1e3 / c +20 data 130.95, 126.55, 120.90, 117.20, 111.10, 106.96, 101.09 +30 restore 20 : dim ll(20) : for i = 11 to cell_no : read ll(i) : next i : i1 = i - 1 : put(ll(i1), i1) +40 plot_xy c, ll(i1), line_width = 0 +50 plot_xy c, sc / 1e3 / c, color = Green, symbol = None +60 data 1.0054, 1.0172, 1.0375, 1.0764, 1.1497, 1.2191, 1.2792 +70 restore 60 : dim rr(20) : for i = 11 to cell_no : read rr(i) : next i : i1 = i - 1 : put(rr(i1), i1) +80 plot_xy c, rr(i1), line_width = 0, y_axis = 2 , color = Green , symbol = Diamond +90 plot_xy c, rho, color = Green, symbol = None , y_axis = 2 +END + +USER_GRAPH 2 +-headings 2NaBr:KBr +-connect_simulations true +10 c = (tot("Br") / soln_vol) : llc = sc / 1e3 / c +20 data 117.82, 110.83, 104.91, 99.04, 90.28, 82.67, 75.52 +30 restore 20 : dim ll(20) : for i = 1 to cell_no : read ll(i) : next i : i1 = i - 1 : put(ll(i1), i1) +40 plot_xy c, ll(i1), line_width = 0 +50 sce = sc / 1e3 / c : plot_xy c, sce, color = Blue, symbol = None +52 put(abs(ll(i1) / sce - 1) + get(31), 31) : put(1 + get(32), 32) +60 data 1.0045, 1.0161, 1.0353, 1.0731, 1.1443, 1.2107, 1.2722 +70 restore 60 : dim rr(10) : for i = 1 to cell_no : read rr(i) : next i : i1 = i - 1 : put(rr(i1), i1) +80 plot_xy c, rr(i1), line_width = 0, y_axis = 2 , color = Blue , symbol = Triangle +90 plot_xy c, rho, color = Blue, symbol = None , y_axis = 2 +MIX 1; 1 0.6666; 11 0.3334; END +MIX 2; 2 0.6666; 12 0.3334; END +MIX 3; 3 0.6666; 13 0.3334; END +MIX 4; 4 0.6666; 14 0.3334; END +MIX 5; 5 0.6666; 15 0.3334; END +MIX 6; 6 0.6666; 16 0.3334; END +MIX 7; 7 0.6666; 17 0.3334; END + +USER_GRAPH 2 +-headings NaBr:KBr +-connect_simulations true +10 c = (tot("Br") / soln_vol) : llc = sc / 1e3 / c +20 data 120.81, 114.68, 108.90, 103.30, 95.26, 88.30, 81.63 +30 restore 20 : dim ll(20) : for i = 1 to cell_no : read ll(i) : next i : i1 = i - 1 : put(ll(i1), i1) +40 plot_xy c, ll(i1), line_width = 0 +50 sce = sc / 1e3 / c : plot_xy c, sce, color = Orange, symbol = None +52 put(abs(ll(i1) / sce - 1) + get(31), 31) : put(1 + get(32), 32) +60 data 1.0048, 1.0165, 1.0358, 1.0740, 1.1461, 1.2144, 1.2743 +70 restore 60 : dim rr(10) : for i = 1 to cell_no : read rr(i) : next i : i1 = i - 1 : put(rr(i1), i1) +80 plot_xy c, rr(i1), line_width = 0, y_axis = 2 , color = Orange , symbol = Triangle +90 plot_xy c, rho, color = Orange, symbol = None , y_axis = 2 +MIX 1; 1 0.5; 11 0.5; END +MIX 2; 2 0.5; 12 0.5; END +MIX 3; 3 0.5; 13 0.5; END +MIX 4; 4 0.5; 14 0.5; END +MIX 5; 5 0.5; 15 0.5; END +MIX 6; 6 0.5; 16 0.5; END +MIX 7; 7 0.5; 17 0.5; END + +USER_GRAPH 2 +-headings NaBr:2KBr +-connect_simulations true +10 c = (tot("Br") / soln_vol) : llc = sc / 1e3 / c +20 data 124.20, 118.70, 113.10, 107.88, 100.52, 94.03, 87.95 +30 restore 20 : dim ll(20) : for i = 1 to cell_no : read ll(i) : next i : i1 = i - 1 : put(ll(i1), i1) +40 plot_xy c, ll(i1), line_width = 0 +50 sce = sc / 1e3 / c : plot_xy c, sce, color = Magenta, symbol = None +52 put(abs(ll(i1) / sce - 1) + get(31), 31) : put(1 + get(32), 32) +54 if cell_no = 6 then print 'AARD of mixed Na,KBr: ' + str_f$(get(31) / get(32) * 100, 0, 2 ) + ' %' +60 data 1.0048, 1.0168, 1.0370, 1.0754, 1.1476, 1.2167, 1.2770 +70 restore 60 : dim rr(10) : for i = 1 to cell_no : read rr(i) : next i : i1 = i - 1 : put(rr(i1), i1) +80 plot_xy c, rr(i1), line_width = 0, y_axis = 2 , color = Magenta , symbol = Triangle +90 plot_xy c, rho, color = Magenta, symbol = None , y_axis = 2 +MIX 1; 1 0.3334; 11 0.6666; END +MIX 2; 2 0.3334; 12 0.6666; END +MIX 3; 3 0.3334; 13 0.6666; END +MIX 4; 4 0.3334; 14 0.6666; END +MIX 5; 5 0.3334; 15 0.6666; END +MIX 6; 6 0.3334; 16 0.6666; END +MIX 7; 7 0.3334; 17 0.6666; END diff --git a/mytest/NaK_ClBr.out b/mytest/NaK_ClBr.out new file mode 100644 index 000000000..ba0553e27 --- /dev/null +++ b/mytest/NaK_ClBr.out @@ -0,0 +1,4833 @@ + Input file: NaK_ClBr + Output file: NaK_ClBr.out +Database file: ../database/pitzer.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + PITZER + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + MEAN_GAMMAS + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + DATABASE ../database/pitzer.dat + SELECTED_OUTPUT 101 + file NaK_ClBr_101.sel + USER_PUNCH 101 + headings Mu SC + start + 10 PUNCH STR_F$(MU, 20, 12) + 20 PUNCH STR_F$(SC, 20, 10) + end + SOLUTION_SPREAD 1 + units mol/kgw + density 1 calc + number Na Cl + 1 0.10 0.10 + 2 0.25 0.25 + 3 0.50 0.50 + 4 1.00 1.00 + 5 2.00 2.00 + 6 4.00 4.00 + USER_GRAPH 1 + -headings NaCl + -initial_solutions true + -connect_simulations false + -axis_titles "mol / L" "LL / (mS.cm2/eq)" "rho / (kg/L)" + -axis_scale x_axis 0 4 + 10 c = (tot("Cl") / soln_vol) : llc = sc / 1e3 / c + 20 data 106.82, 100.11, 93.92, 86.36, 75.90, 60.11, + 30 restore 20 : dim ll(10) : for i = 1 to cell_no : read ll(i) : next i : i1 = i - 1 : put(ll(i1), i1) + 40 plot_xy c, ll(i1), line_width = 0 + 50 plot_xy c, sc / 1e3 / c, color = Red, symbol = None + 60 data 1.0012, 1.0073, 1.0172, 1.0363, 1.0710, 1.1357 + 70 restore 60 : dim rr(10) : for i = 1 to cell_no : read rr(i) : next i : i1 = i - 1 : put(rr(i1), i1) + 80 plot_xy c, rr(i1), line_width = 0, y_axis = 2 , color = Red , symbol = Square + 90 plot_xy c, rho, color = Red, symbol = None , y_axis = 2 + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.000e-01 1.000e-01 + Na 1.000e-01 1.000e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 10609 + Density (g/cm³) = 1.00115 (Iterated) + Volume (L) = 1.00469 + Viscosity (mPa s) = 0.89854 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 9.593e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -9.594e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (8 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.93252 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.328e-07 1.009e-07 -6.877 -6.996 -0.119 -3.73 + H+ 1.232e-07 1.000e-07 -6.909 -7.000 -0.091 0.00 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +Cl 1.000e-01 + Cl- 1.000e-01 7.679e-02 -1.000 -1.115 -0.115 18.34 +Na 1.000e-01 + Na+ 1.000e-01 7.876e-02 -1.000 -1.104 -0.104 -1.09 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -3.80 -2.22 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 2. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.500e-01 2.500e-01 + Na 2.500e-01 2.500e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 24765 + Density (g/cm³) = 1.00718 (Iterated) + Volume (L) = 1.00737 + Viscosity (mPa s) = 0.91012 + Activity of water = 0.992 + Ionic strength (mol/kgw) = 2.500e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.148e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.148e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (18 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.92206 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.471e-07 1.004e-07 -6.832 -6.998 -0.166 -3.39 + H+ 1.257e-07 1.000e-07 -6.901 -7.000 -0.099 0.00 + H2O 5.551e+01 9.917e-01 1.744 -0.004 0.000 18.07 +Cl 2.500e-01 + Cl- 2.500e-01 1.750e-01 -0.602 -0.757 -0.155 18.51 +Na 2.500e-01 + Na+ 2.500e-01 1.849e-01 -0.602 -0.733 -0.131 -0.87 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.07 -1.49 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 3. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.000e-01 5.000e-01 + Na 5.000e-01 5.000e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 46282 + Density (g/cm³) = 1.01702 (Iterated) + Volume (L) = 1.01200 + Viscosity (mPa s) = 0.92995 + Activity of water = 0.984 + Ionic strength (mol/kgw) = 5.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.994e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.995e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (28 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.92196 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.611e-07 9.955e-08 -6.793 -7.002 -0.209 -2.93 + H+ 1.211e-07 1.000e-07 -6.917 -7.000 -0.083 0.00 + H2O 5.551e+01 9.835e-01 1.744 -0.007 0.000 18.07 +Cl 5.000e-01 + Cl- 5.000e-01 3.247e-01 -0.301 -0.489 -0.187 18.69 +Na 5.000e-01 + Na+ 5.000e-01 3.573e-01 -0.301 -0.447 -0.146 -0.63 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.52 -0.94 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 4. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.000e+00 1.000e+00 + Na 1.000e+00 1.000e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 84318 + Density (g/cm³) = 1.03606 (Iterated) + Volume (L) = 1.02160 + Viscosity (mPa s) = 0.97321 + Activity of water = 0.967 + Ionic strength (mol/kgw) = 1.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 7.257e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -7.257e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (40 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.93636 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.781e-07 9.786e-08 -6.749 -7.009 -0.260 -2.10 + H+ 1.055e-07 1.000e-07 -6.977 -7.000 -0.023 0.00 + H2O 5.551e+01 9.668e-01 1.744 -0.015 0.000 18.07 +Cl 1.000e+00 + Cl- 1.000e+00 6.043e-01 0.000 -0.219 -0.219 18.94 +Na 1.000e+00 + Na+ 1.000e+00 7.147e-01 0.000 -0.146 -0.146 -0.31 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.52 -0.01 1.50 H2O + Halite -1.95 -0.36 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 5. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.000e+00 2.000e+00 + Na 2.000e+00 2.000e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 145262 + Density (g/cm³) = 1.07204 (Iterated) + Volume (L) = 1.04183 + Viscosity (mPa s) = 1.07649 + Activity of water = 0.932 + Ionic strength (mol/kgw) = 2.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.238e-07 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.238e-07 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (52 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.98407 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.980e-07 9.429e-08 -6.703 -7.026 -0.322 -0.62 + H+ 7.423e-08 1.000e-07 -7.129 -7.000 0.129 0.00 + H2O 5.551e+01 9.315e-01 1.744 -0.031 0.000 18.07 +Cl 2.000e+00 + Cl- 2.000e+00 1.148e+00 0.301 0.060 -0.241 19.29 +Na 2.000e+00 + Na+ 2.000e+00 1.558e+00 0.301 0.193 -0.108 0.14 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.53 -0.03 1.50 H2O + Halite -1.33 0.25 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 6. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.000e+00 4.000e+00 + Na 4.000e+00 4.000e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 219798 + Density (g/cm³) = 1.13705 (Iterated) + Volume (L) = 1.08507 + Viscosity (mPa s) = 1.35566 + Activity of water = 0.852 + Ionic strength (mol/kgw) = 4.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.856e-07 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.856e-07 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (64 overall) + Gamma iterations = 4 + Osmotic coefficient = 1.11506 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.187e-07 8.619e-08 -6.660 -7.065 -0.404 2.11 + H+ 3.308e-08 1.000e-07 -7.480 -7.000 0.480 0.00 + H2O 5.551e+01 8.515e-01 1.744 -0.070 0.000 18.07 +Cl 4.000e+00 + Cl- 4.000e+00 2.311e+00 0.602 0.364 -0.238 19.76 +Na 4.000e+00 + Na+ 4.000e+00 4.247e+00 0.602 0.628 0.026 0.77 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.57 -0.07 1.50 H2O + Halite -0.59 0.99 1.58 NaCl + +**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. +------------------------------------ + + SOLUTION_SPREAD 2 + units mol/kgw + density 1 calc + number K Cl + 11 0.10 0.10 + 12 0.25 0.25 + 13 0.50 0.50 + 14 1.00 1.00 + 15 2.00 2.00 + 16 4.00 4.00 + USER_GRAPH 1 + -headings KCl + 10 c = (tot("Cl") / soln_vol) : llc = sc / 1e3 / c + 20 data 128.34, 121.98, 117.06, 111.60, 105.70, 96.25 + 30 restore 20 : dim ll(20) : for i = 11 to cell_no : read ll(i) : next i : i1 = i - 1 : put(ll(i1), i1) + 40 plot_xy c, ll(i1), line_width = 0 + 50 plot_xy c, sc / 1e3 / c, color = Green, symbol = None + 60 data 1.0017, 1.0087, 1.0197, 1.0410, 1.0806, 1.1513 + 70 restore 60 : dim rr(20) : for i = 11 to cell_no : read rr(i) : next i : i1 = i - 1 : put(rr(i1), i1) + 80 plot_xy c, rr(i1), line_width = 0, y_axis = 2 , color = Green , symbol = Diamond + 90 plot_xy c, rho, color = Green, symbol = None , y_axis = 2 + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 11. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.000e-01 1.000e-01 + K 1.000e-01 1.000e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 12896 + Density (g/cm³) = 1.00172 (Iterated) + Volume (L) = 1.00572 + Viscosity (mPa s) = 0.89023 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.282e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.282e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (8 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.92658 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.288e-07 1.009e-07 -6.890 -6.996 -0.106 -3.73 + H+ 1.255e-07 1.000e-07 -6.901 -7.000 -0.099 0.00 + H2O 5.551e+01 9.967e-01 1.744 -0.001 0.000 18.07 +Cl 1.000e-01 + Cl- 1.000e-01 7.679e-02 -1.000 -1.115 -0.115 18.34 +K 1.000e-01 + K+ 1.000e-01 7.679e-02 -1.000 -1.115 -0.115 9.24 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -3.13 -2.23 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 12. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.500e-01 2.500e-01 + K 2.500e-01 2.500e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 30536 + Density (g/cm³) = 1.00861 (Iterated) + Volume (L) = 1.00994 + Viscosity (mPa s) = 0.88949 + Activity of water = 0.992 + Ionic strength (mol/kgw) = 2.500e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.434e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -6.434e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (18 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.90958 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.373e-07 1.004e-07 -6.862 -6.998 -0.136 -3.39 + H+ 1.309e-07 1.000e-07 -6.883 -7.000 -0.117 0.00 + H2O 5.551e+01 9.918e-01 1.744 -0.004 0.000 18.07 +Cl 2.500e-01 + Cl- 2.500e-01 1.750e-01 -0.602 -0.757 -0.155 18.51 +K 2.500e-01 + K+ 2.500e-01 1.750e-01 -0.602 -0.757 -0.155 9.38 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Sylvite -2.42 -1.51 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 13. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.000e-01 5.000e-01 + K 5.000e-01 5.000e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 58097 + Density (g/cm³) = 1.01985 (Iterated) + Volume (L) = 1.01709 + Viscosity (mPa s) = 0.88845 + Activity of water = 0.984 + Ionic strength (mol/kgw) = 5.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.173e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.172e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (28 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.90045 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.424e-07 9.959e-08 -6.846 -7.002 -0.155 -2.93 + H+ 1.307e-07 1.000e-07 -6.884 -7.000 -0.116 0.00 + H2O 5.551e+01 9.839e-01 1.744 -0.007 0.000 18.07 +Cl 5.000e-01 + Cl- 5.000e-01 3.247e-01 -0.301 -0.489 -0.187 18.69 +K 5.000e-01 + K+ 5.000e-01 3.247e-01 -0.301 -0.489 -0.187 9.56 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Sylvite -1.88 -0.98 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 14. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.000e+00 1.000e+00 + K 1.000e+00 1.000e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 109123 + Density (g/cm³) = 1.04148 (Iterated) + Volume (L) = 1.03175 + Viscosity (mPa s) = 0.88804 + Activity of water = 0.968 + Ionic strength (mol/kgw) = 1.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.139e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.139e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (40 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.89870 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.433e-07 9.799e-08 -6.844 -7.009 -0.165 -2.10 + H+ 1.219e-07 1.000e-07 -6.914 -7.000 -0.086 0.00 + H2O 5.551e+01 9.681e-01 1.744 -0.014 0.000 18.07 +Cl 1.000e+00 + Cl- 1.000e+00 6.043e-01 0.000 -0.219 -0.219 18.94 +K 1.000e+00 + K+ 1.000e+00 6.043e-01 0.000 -0.219 -0.219 9.84 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.52 -0.01 1.50 H2O + Sylvite -1.34 -0.44 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 15. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.000e+00 2.000e+00 + K 2.000e+00 2.000e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 199154 + Density (g/cm³) = 1.08179 (Iterated) + Volume (L) = 1.06222 + Viscosity (mPa s) = 0.89477 + Activity of water = 0.936 + Ionic strength (mol/kgw) = 2.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.538e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.538e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (52 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.91337 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.349e-07 9.477e-08 -6.870 -7.023 -0.153 -0.62 + H+ 9.953e-08 1.000e-07 -7.002 -7.000 0.002 0.00 + H2O 5.551e+01 9.363e-01 1.744 -0.029 0.000 18.07 +Cl 2.000e+00 + Cl- 2.000e+00 1.148e+00 0.301 0.060 -0.241 19.29 +K 2.000e+00 + K+ 2.000e+00 1.148e+00 0.301 0.060 -0.241 10.33 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.53 -0.03 1.50 H2O + Sylvite -0.78 0.12 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 16. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.000e+00 4.000e+00 + K 4.000e+00 4.000e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 337897 + Density (g/cm³) = 1.15194 (Iterated) + Volume (L) = 1.12698 + Viscosity (mPa s) = 0.93819 + Activity of water = 0.870 + Ionic strength (mol/kgw) = 4.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.565e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -4.565e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (64 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.96533 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.096e-07 8.807e-08 -6.960 -7.055 -0.095 2.11 + H+ 6.397e-08 1.000e-07 -7.194 -7.000 0.194 0.00 + H2O 5.551e+01 8.701e-01 1.744 -0.060 0.000 18.07 +Cl 4.000e+00 + Cl- 4.000e+00 2.311e+00 0.602 0.364 -0.238 19.76 +K 4.000e+00 + K+ 4.000e+00 2.311e+00 0.602 0.364 -0.238 11.24 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.56 -0.06 1.50 H2O + Sylvite -0.17 0.73 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + USER_GRAPH 1 + -headings 2NaCl:KCl + -connect_simulations true + 10 c = (tot("Cl") / soln_vol) : llc = sc / 1e3 / c + 20 data 114.12, 107.02, 101.51, 94.14, 85.17, 71.21 + 30 restore 20 : dim ll(20) : for i = 1 to cell_no : read ll(i) : next i : i1 = i - 1 : put(ll(i1), i1) + 40 plot_xy c, ll(i1), line_width = 0 + 50 sce = sc / 1e3 / c : plot_xy c, sce, color = Blue, symbol = None + 52 put(abs(ll(i1) / sce - 1) + get(31), 31) : put(1 + get(32), 32) + 60 data 1.0015, 1.0079, 1.0180, 1.0378, 1.0747, 1.1413 + 70 restore 60 : dim rr(10) : for i = 1 to cell_no : read rr(i) : next i : i1 = i - 1 : put(rr(i1), i1) + 80 plot_xy c, rr(i1), line_width = 0, y_axis = 2 , color = Blue , symbol = Triangle + 90 plot_xy c, rho, color = Blue, symbol = None , y_axis = 2 + MIX 1 + 1 0.6666 + 11 0.3334 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 1. + +Mixture 1. + + 6.666e-01 Solution 1 + 3.334e-01 Solution 11 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.000e-01 1.000e-01 + K 3.334e-02 3.334e-02 + Na 6.666e-02 6.666e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 11376 + Density (g/cm³) = 1.00134 + Volume (L) = 1.00503 + Viscosity (mPa s) = 0.89575 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 7.489e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -7.152e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 + Gamma iterations = 2 + Osmotic coefficient = 0.93027 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.315e-07 1.009e-07 -6.881 -6.996 -0.115 -3.73 + H+ 1.240e-07 1.000e-07 -6.907 -7.000 -0.093 0.00 + H2O 5.551e+01 9.967e-01 1.744 -0.001 0.000 18.07 +Cl 1.000e-01 + Cl- 1.000e-01 7.679e-02 -1.000 -1.115 -0.115 18.34 +K 3.334e-02 + K+ 3.334e-02 2.576e-02 -1.477 -1.589 -0.112 9.24 +Na 6.666e-02 + Na+ 6.666e-02 5.225e-02 -1.176 -1.282 -0.106 -1.09 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -3.98 -2.40 1.58 NaCl + Sylvite -3.61 -2.70 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 4. +------------------------------------ + + MIX 2 + 2 0.6666 + 12 0.3334 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 2. + +Mixture 2. + + 6.666e-01 Solution 2 + 3.334e-01 Solution 12 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.500e-01 2.500e-01 + K 8.335e-02 8.335e-02 + Na 1.667e-01 1.667e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 26715 + Density (g/cm³) = 1.00766 + Volume (L) = 1.00823 + Viscosity (mPa s) = 0.90310 + Activity of water = 0.992 + Ionic strength (mol/kgw) = 2.500e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.646e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.531e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 + Gamma iterations = 2 + Osmotic coefficient = 0.91721 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.438e-07 1.004e-07 -6.842 -6.998 -0.156 -3.39 + H+ 1.274e-07 9.998e-08 -6.895 -7.000 -0.105 0.00 + H2O 5.551e+01 9.918e-01 1.744 -0.004 0.000 18.07 +Cl 2.500e-01 + Cl- 2.500e-01 1.750e-01 -0.602 -0.757 -0.155 18.51 +K 8.335e-02 + K+ 8.335e-02 5.910e-02 -1.079 -1.228 -0.149 9.38 +Na 1.667e-01 + Na+ 1.667e-01 1.220e-01 -0.778 -0.914 -0.136 -0.87 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.25 -1.67 1.58 NaCl + Sylvite -2.89 -1.99 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 5. +------------------------------------ + + MIX 3 + 3 0.6666 + 13 0.3334 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 3. + +Mixture 3. + + 6.666e-01 Solution 3 + 3.334e-01 Solution 13 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.000e-01 5.000e-01 + K 1.667e-01 1.667e-01 + Na 3.333e-01 3.333e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 50324 + Density (g/cm³) = 1.01797 + Volume (L) = 1.01369 + Viscosity (mPa s) = 0.91553 + Activity of water = 0.984 + Ionic strength (mol/kgw) = 5.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.054e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.774e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 2 + Osmotic coefficient = 0.91337 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.547e-07 9.963e-08 -6.811 -7.002 -0.191 -2.93 + H+ 1.242e-07 9.993e-08 -6.906 -7.000 -0.094 0.00 + H2O 5.551e+01 9.837e-01 1.744 -0.007 0.000 18.07 +Cl 5.000e-01 + Cl- 5.000e-01 3.247e-01 -0.301 -0.489 -0.187 18.69 +K 1.667e-01 + K+ 1.667e-01 1.105e-01 -0.778 -0.957 -0.179 9.56 +Na 3.333e-01 + Na+ 3.333e-01 2.338e-01 -0.477 -0.631 -0.154 -0.63 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.70 -1.12 1.58 NaCl + Sylvite -2.35 -1.45 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 6. +------------------------------------ + + MIX 4 + 4 0.6666 + 14 0.3334 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 4. + +Mixture 4. + + 6.666e-01 Solution 4 + 3.334e-01 Solution 14 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.000e+00 1.000e+00 + K 3.334e-01 3.334e-01 + Na 6.666e-01 6.666e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.001 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 92990 + Density (g/cm³) = 1.03788 + Volume (L) = 1.02499 + Viscosity (mPa s) = 0.94254 + Activity of water = 0.967 + Ionic strength (mol/kgw) = 1.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.551e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -5.551e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 2 + Osmotic coefficient = 0.92080 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.660e-07 9.815e-08 -6.780 -7.008 -0.228 -2.10 + H+ 1.105e-07 9.976e-08 -6.957 -7.001 -0.044 0.00 + H2O 5.551e+01 9.674e-01 1.744 -0.014 0.000 18.07 +Cl 1.000e+00 + Cl- 1.000e+00 6.043e-01 -0.000 -0.219 -0.219 18.94 +K 3.334e-01 + K+ 3.334e-01 2.082e-01 -0.477 -0.681 -0.204 9.84 +Na 6.666e-01 + Na+ 6.666e-01 4.605e-01 -0.176 -0.337 -0.161 -0.31 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.52 -0.01 1.50 H2O + Halite -2.14 -0.56 1.58 NaCl + Sylvite -1.80 -0.90 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 7. +------------------------------------ + + MIX 5 + 5 0.6666 + 15 0.3334 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 5. + +Mixture 5. + + 6.666e-01 Solution 5 + 3.334e-01 Solution 15 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.000e+00 2.000e+00 + K 6.668e-01 6.668e-01 + Na 1.333e+00 1.333e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.004 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 164728 + Density (g/cm³) = 1.07534 + Volume (L) = 1.04863 + Viscosity (mPa s) = 1.00738 + Activity of water = 0.934 + Ionic strength (mol/kgw) = 2.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 9.432e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -9.435e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Gamma iterations = 3 + Osmotic coefficient = 0.95383 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.756e-07 9.530e-08 -6.756 -7.021 -0.265 -0.62 + H+ 8.127e-08 9.915e-08 -7.090 -7.004 0.086 0.00 + H2O 5.551e+01 9.336e-01 1.744 -0.030 0.000 18.07 +Cl 2.000e+00 + Cl- 2.000e+00 1.148e+00 0.301 0.060 -0.241 19.29 +K 6.668e-01 + K+ 6.668e-01 4.050e-01 -0.176 -0.393 -0.217 10.33 +Na 1.333e+00 + Na+ 1.333e+00 9.720e-01 0.125 -0.012 -0.137 0.14 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.53 -0.03 1.50 H2O + Halite -1.53 0.05 1.58 NaCl + Sylvite -1.23 -0.33 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 8. +------------------------------------ + + MIX 6 + 6 0.6666 + 16 0.3334 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 6. + +Mixture 6. + + 6.666e-01 Solution 6 + 3.334e-01 Solution 16 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.000e+00 4.000e+00 + K 1.334e+00 1.334e+00 + Na 2.666e+00 2.666e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.014 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 263597 + Density (g/cm³) = 1.14214 + Volume (L) = 1.09904 + Viscosity (mPa s) = 1.18599 + Activity of water = 0.860 + Ionic strength (mol/kgw) = 4.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.389e-07 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.392e-07 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 1.04913 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.790e-07 8.995e-08 -6.747 -7.046 -0.299 2.11 + H+ 4.008e-08 9.674e-08 -7.397 -7.014 0.383 0.00 + H2O 5.551e+01 8.597e-01 1.744 -0.066 0.000 18.07 +Cl 4.000e+00 + Cl- 4.000e+00 2.311e+00 0.602 0.364 -0.238 19.76 +K 1.334e+00 + K+ 1.334e+00 8.638e-01 0.125 -0.064 -0.189 11.24 +Na 2.666e+00 + Na+ 2.666e+00 2.448e+00 0.426 0.389 -0.037 0.77 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.57 -0.07 1.50 H2O + Halite -0.83 0.75 1.58 NaCl + Sylvite -0.60 0.30 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 9. +------------------------------------ + + USER_GRAPH 1 + -headings NaCl:KCl + -connect_simulations true + 10 c = (tot("Cl") / soln_vol) : llc = sc / 1e3 / c + 20 data 117.46, 110.69, 105.16, 98.75, 90.12, 77.06 + 30 restore 20 : dim ll(20) : for i = 1 to cell_no : read ll(i) : next i : i1 = i - 1 : put(ll(i1), i1) + 40 plot_xy c, ll(i1), line_width = 0 + 50 sce = sc / 1e3 / c : plot_xy c, sce, color = Orange, symbol = None + 52 put(abs(ll(i1) / sce - 1) + get(31), 31) : put(1 + get(32), 32) + 60 data 1.0014, 1.0081, 1.0185, 1.0384, 1.0767, 1.1437 + 70 restore 60 : dim rr(10) : for i = 1 to cell_no : read rr(i) : next i : i1 = i - 1 : put(rr(i1), i1) + 80 plot_xy c, rr(i1), line_width = 0, y_axis = 2 , color = Orange , symbol = Triangle + 90 plot_xy c, rho, color = Orange, symbol = None , y_axis = 2 + MIX 1 + 1 0.5 + 11 0.5 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 1. + +Mixture 1. + + 5.000e-01 Solution 1 + 5.000e-01 Solution 11 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.000e-01 1.000e-01 + K 5.000e-02 5.000e-02 + Na 5.000e-02 5.000e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 11757 + Density (g/cm³) = 1.00144 + Volume (L) = 1.00521 + Viscosity (mPa s) = 0.89437 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.438e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -6.059e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 + Gamma iterations = 2 + Osmotic coefficient = 0.92925 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.308e-07 1.009e-07 -6.883 -6.996 -0.113 -3.73 + H+ 1.243e-07 1.000e-07 -6.905 -7.000 -0.095 0.00 + H2O 5.551e+01 9.967e-01 1.744 -0.001 0.000 18.07 +Cl 1.000e-01 + Cl- 1.000e-01 7.679e-02 -1.000 -1.115 -0.115 18.34 +K 5.000e-02 + K+ 5.000e-02 3.858e-02 -1.301 -1.414 -0.113 9.24 +Na 5.000e-02 + Na+ 5.000e-02 3.910e-02 -1.301 -1.408 -0.107 -1.09 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -4.10 -2.52 1.58 NaCl + Sylvite -3.43 -2.53 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 10. +------------------------------------- + + MIX 2 + 2 0.5 + 12 0.5 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 2. + +Mixture 2. + + 5.000e-01 Solution 2 + 5.000e-01 Solution 12 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.500e-01 2.500e-01 + K 1.250e-01 1.250e-01 + Na 1.250e-01 1.250e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 27680 + Density (g/cm³) = 1.00790 + Volume (L) = 1.00866 + Viscosity (mPa s) = 0.89965 + Activity of water = 0.992 + Ionic strength (mol/kgw) = 2.500e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.396e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.266e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 + Gamma iterations = 2 + Osmotic coefficient = 0.91505 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.422e-07 1.004e-07 -6.847 -6.998 -0.151 -3.39 + H+ 1.282e-07 9.998e-08 -6.892 -7.000 -0.108 0.00 + H2O 5.551e+01 9.918e-01 1.744 -0.004 0.000 18.07 +Cl 2.500e-01 + Cl- 2.500e-01 1.750e-01 -0.602 -0.757 -0.155 18.51 +K 1.250e-01 + K+ 1.250e-01 8.835e-02 -0.903 -1.054 -0.151 9.38 +Na 1.250e-01 + Na+ 1.250e-01 9.101e-02 -0.903 -1.041 -0.138 -0.87 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.38 -1.80 1.58 NaCl + Sylvite -2.71 -1.81 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 11. +------------------------------------- + + MIX 3 + 3 0.5 + 13 0.5 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 3. + +Mixture 3. + + 5.000e-01 Solution 3 + 5.000e-01 Solution 13 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.000e-01 5.000e-01 + K 2.500e-01 2.500e-01 + Na 2.500e-01 2.500e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 52305 + Density (g/cm³) = 1.01844 + Volume (L) = 1.01454 + Viscosity (mPa s) = 0.90855 + Activity of water = 0.984 + Ionic strength (mol/kgw) = 5.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.584e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.269e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 + Gamma iterations = 2 + Osmotic coefficient = 0.90961 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.516e-07 9.965e-08 -6.819 -7.002 -0.182 -2.93 + H+ 1.257e-07 9.992e-08 -6.901 -7.000 -0.100 0.00 + H2O 5.551e+01 9.837e-01 1.744 -0.007 0.000 18.07 +Cl 5.000e-01 + Cl- 5.000e-01 3.247e-01 -0.301 -0.489 -0.187 18.69 +K 2.500e-01 + K+ 2.500e-01 1.648e-01 -0.602 -0.783 -0.181 9.56 +Na 2.500e-01 + Na+ 2.500e-01 1.738e-01 -0.602 -0.760 -0.158 -0.63 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.83 -1.25 1.58 NaCl + Sylvite -2.17 -1.27 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 12. +------------------------------------- + + MIX 4 + 4 0.5 + 14 0.5 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 4. + +Mixture 4. + + 5.000e-01 Solution 4 + 5.000e-01 Solution 14 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.000e+00 1.000e+00 + K 5.000e-01 5.000e-01 + Na 5.000e-01 5.000e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.001 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 97172 + Density (g/cm³) = 1.03878 + Volume (L) = 1.02668 + Viscosity (mPa s) = 0.92809 + Activity of water = 0.968 + Ionic strength (mol/kgw) = 1.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.698e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.975e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 2 + Osmotic coefficient = 0.91415 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.601e-07 9.820e-08 -6.796 -7.008 -0.212 -2.10 + H+ 1.132e-07 9.973e-08 -6.946 -7.001 -0.055 0.00 + H2O 5.551e+01 9.676e-01 1.744 -0.014 0.000 18.07 +Cl 1.000e+00 + Cl- 1.000e+00 6.043e-01 -0.000 -0.219 -0.219 18.94 +K 5.000e-01 + K+ 5.000e-01 3.097e-01 -0.301 -0.509 -0.208 9.84 +Na 5.000e-01 + Na+ 5.000e-01 3.397e-01 -0.301 -0.469 -0.168 -0.31 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.52 -0.01 1.50 H2O + Halite -2.27 -0.69 1.58 NaCl + Sylvite -1.63 -0.73 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 13. +------------------------------------- + + MIX 5 + 5 0.5 + 15 0.5 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 5. + +Mixture 5. + + 5.000e-01 Solution 5 + 5.000e-01 Solution 15 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.000e+00 2.000e+00 + K 1.000e+00 1.000e+00 + Na 1.000e+00 1.000e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.004 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 173903 + Density (g/cm³) = 1.07697 + Volume (L) = 1.05202 + Viscosity (mPa s) = 0.97615 + Activity of water = 0.934 + Ionic strength (mol/kgw) = 2.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 7.959e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -7.960e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.94122 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.649e-07 9.548e-08 -6.783 -7.020 -0.237 -0.62 + H+ 8.527e-08 9.905e-08 -7.069 -7.004 0.065 0.00 + H2O 5.551e+01 9.344e-01 1.744 -0.029 0.000 18.07 +Cl 2.000e+00 + Cl- 2.000e+00 1.148e+00 0.301 0.060 -0.241 19.29 +K 1.000e+00 + K+ 1.000e+00 5.985e-01 -0.000 -0.223 -0.223 10.33 +Na 1.000e+00 + Na+ 1.000e+00 7.056e-01 -0.000 -0.151 -0.151 0.14 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.53 -0.03 1.50 H2O + Halite -1.67 -0.09 1.58 NaCl + Sylvite -1.06 -0.16 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 14. +------------------------------------- + + MIX 6 + 6 0.5 + 16 0.5 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 6. + +Mixture 6. + + 5.000e-01 Solution 6 + 5.000e-01 Solution 16 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.000e+00 4.000e+00 + K 2.000e+00 2.000e+00 + Na 2.000e+00 2.000e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.016 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 284005 + Density (g/cm³) = 1.14463 + Volume (L) = 1.10602 + Viscosity (mPa s) = 1.11302 + Activity of water = 0.863 + Ionic strength (mol/kgw) = 4.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.156e-07 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.157e-07 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 + Gamma iterations = 3 + Osmotic coefficient = 1.02219 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.602e-07 9.069e-08 -6.795 -7.042 -0.247 2.11 + H+ 4.458e-08 9.632e-08 -7.351 -7.016 0.335 0.00 + H2O 5.551e+01 8.630e-01 1.744 -0.064 0.000 18.07 +Cl 4.000e+00 + Cl- 4.000e+00 2.311e+00 0.602 0.364 -0.238 19.76 +K 2.000e+00 + K+ 2.000e+00 1.256e+00 0.301 0.099 -0.202 11.24 +Na 2.000e+00 + Na+ 2.000e+00 1.711e+00 0.301 0.233 -0.068 0.77 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.57 -0.06 1.50 H2O + Halite -0.98 0.60 1.58 NaCl + Sylvite -0.44 0.46 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 15. +------------------------------------- + + USER_GRAPH 1 + -headings NaCl:2KCl + -connect_simulations true + 10 c = (tot("Cl") / soln_vol) : llc = sc / 1e3 / c + 20 data 120.97, 114.58, 109.10, 102.82, 95.20, 83.31 + 30 restore 20 : dim ll(20) : for i = 1 to cell_no : read ll(i) : next i : i1 = i - 1 : put(ll(i1), i1) + 40 plot_xy c, ll(i1), line_width = 0 + 50 sce = sc / 1e3 / c : plot_xy c, sce, color = Magenta, symbol = None + 52 put(abs(ll(i1) / sce - 1) + get(31), 31) : put(1 + get(32), 32) + 54 if cell_no = 6 then print 'AARD of mixed Na,KCl: ' + str_f$(get(31) / get(32) * 100, 0, 2 ) + ' %' + 60 data 1.0015, 1.0082, 1.0188, 1.0394, 1.0780, 1.1459 + 70 restore 60 : dim rr(10) : for i = 1 to cell_no : read rr(i) : next i : i1 = i - 1 : put(rr(i1), i1) + 80 plot_xy c, rr(i1), line_width = 0, y_axis = 2 , color = Magenta , symbol = Triangle + 90 plot_xy c, rho, color = Magenta, symbol = None , y_axis = 2 + MIX 1 + 1 0.3334 + 11 0.6666 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 1. + +Mixture 1. + + 3.334e-01 Solution 1 + 6.666e-01 Solution 11 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.000e-01 1.000e-01 + K 6.666e-02 6.666e-02 + Na 3.334e-02 3.334e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 12138 + Density (g/cm³) = 1.00153 + Volume (L) = 1.00538 + Viscosity (mPa s) = 0.89298 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.386e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -5.049e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 + Gamma iterations = 2 + Osmotic coefficient = 0.92829 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.301e-07 1.009e-07 -6.886 -6.996 -0.110 -3.73 + H+ 1.247e-07 1.000e-07 -6.904 -7.000 -0.096 0.00 + H2O 5.551e+01 9.967e-01 1.744 -0.001 0.000 18.07 +Cl 1.000e-01 + Cl- 1.000e-01 7.679e-02 -1.000 -1.115 -0.115 18.34 +K 6.666e-02 + K+ 6.666e-02 5.135e-02 -1.176 -1.289 -0.113 9.24 +Na 3.334e-02 + Na+ 3.334e-02 2.601e-02 -1.477 -1.585 -0.108 -1.09 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -4.28 -2.70 1.58 NaCl + Sylvite -3.31 -2.40 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 16. +------------------------------------- + + MIX 2 + 2 0.3334 + 12 0.6666 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 2. + +Mixture 2. + + 3.334e-01 Solution 2 + 6.666e-01 Solution 12 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.500e-01 2.500e-01 + K 1.667e-01 1.667e-01 + Na 8.335e-02 8.335e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 28638 + Density (g/cm³) = 1.00814 + Volume (L) = 1.00908 + Viscosity (mPa s) = 0.89623 + Activity of water = 0.992 + Ionic strength (mol/kgw) = 2.500e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.145e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.030e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 + Gamma iterations = 2 + Osmotic coefficient = 0.91305 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.406e-07 1.004e-07 -6.852 -6.998 -0.146 -3.39 + H+ 1.291e-07 9.998e-08 -6.889 -7.000 -0.111 0.00 + H2O 5.551e+01 9.918e-01 1.744 -0.004 0.000 18.07 +Cl 2.500e-01 + Cl- 2.500e-01 1.750e-01 -0.602 -0.757 -0.155 18.51 +K 1.667e-01 + K+ 1.667e-01 1.174e-01 -0.778 -0.930 -0.152 9.38 +Na 8.335e-02 + Na+ 8.335e-02 6.037e-02 -1.079 -1.219 -0.140 -0.87 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.56 -1.98 1.58 NaCl + Sylvite -2.59 -1.69 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 17. +------------------------------------- + + MIX 3 + 3 0.3334 + 13 0.6666 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 3. + +Mixture 3. + + 3.334e-01 Solution 3 + 6.666e-01 Solution 13 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.000e-01 5.000e-01 + K 3.333e-01 3.333e-01 + Na 1.667e-01 1.667e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 54260 + Density (g/cm³) = 1.01891 + Volume (L) = 1.01539 + Viscosity (mPa s) = 0.90172 + Activity of water = 0.984 + Ionic strength (mol/kgw) = 5.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.114e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.834e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 2 + Osmotic coefficient = 0.90621 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.485e-07 9.965e-08 -6.828 -7.002 -0.173 -2.93 + H+ 1.273e-07 9.993e-08 -6.895 -7.000 -0.105 0.00 + H2O 5.551e+01 9.838e-01 1.744 -0.007 0.000 18.07 +Cl 5.000e-01 + Cl- 5.000e-01 3.247e-01 -0.301 -0.489 -0.187 18.69 +K 3.333e-01 + K+ 3.333e-01 2.187e-01 -0.477 -0.660 -0.183 9.56 +Na 1.667e-01 + Na+ 1.667e-01 1.148e-01 -0.778 -0.940 -0.162 -0.63 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Halite -3.01 -1.43 1.58 NaCl + Sylvite -2.05 -1.15 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 18. +------------------------------------- + + MIX 4 + 4 0.3334 + 14 0.6666 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 4. + +Mixture 4. + + 3.334e-01 Solution 4 + 6.666e-01 Solution 14 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.000e+00 1.000e+00 + K 6.666e-01 6.666e-01 + Na 3.334e-01 3.334e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.001 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 101253 + Density (g/cm³) = 1.03969 + Volume (L) = 1.02837 + Viscosity (mPa s) = 0.91421 + Activity of water = 0.968 + Ionic strength (mol/kgw) = 1.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.845e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.204e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.90825 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.544e-07 9.819e-08 -6.811 -7.008 -0.197 -2.10 + H+ 1.159e-07 9.976e-08 -6.936 -7.001 -0.065 0.00 + H2O 5.551e+01 9.678e-01 1.744 -0.014 0.000 18.07 +Cl 1.000e+00 + Cl- 1.000e+00 6.043e-01 -0.000 -0.219 -0.219 18.94 +K 6.666e-01 + K+ 6.666e-01 4.095e-01 -0.176 -0.388 -0.212 9.84 +Na 3.334e-01 + Na+ 3.334e-01 2.227e-01 -0.477 -0.652 -0.175 -0.31 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.52 -0.01 1.50 H2O + Halite -2.45 -0.87 1.58 NaCl + Sylvite -1.51 -0.61 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 19. +------------------------------------- + + MIX 5 + 5 0.3334 + 15 0.6666 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 5. + +Mixture 5. + + 3.334e-01 Solution 5 + 6.666e-01 Solution 15 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.000e+00 2.000e+00 + K 1.333e+00 1.333e+00 + Na 6.668e-01 6.668e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.004 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 182701 + Density (g/cm³) = 1.07859 + Volume (L) = 1.05542 + Viscosity (mPa s) = 0.94702 + Activity of water = 0.935 + Ionic strength (mol/kgw) = 2.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.486e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -6.486e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Gamma iterations = 3 + Osmotic coefficient = 0.93028 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.545e-07 9.545e-08 -6.811 -7.020 -0.209 -0.62 + H+ 8.963e-08 9.917e-08 -7.048 -7.004 0.044 0.00 + H2O 5.551e+01 9.352e-01 1.744 -0.029 0.000 18.07 +Cl 2.000e+00 + Cl- 2.000e+00 1.148e+00 0.301 0.060 -0.241 19.29 +K 1.333e+00 + K+ 1.333e+00 7.865e-01 0.125 -0.104 -0.229 10.33 +Na 6.668e-01 + Na+ 6.668e-01 4.555e-01 -0.176 -0.341 -0.165 0.14 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.53 -0.03 1.50 H2O + Halite -1.86 -0.28 1.58 NaCl + Sylvite -0.95 -0.04 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 20. +------------------------------------- + + MIX 6 + 6 0.3334 + 16 0.6666 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +AARD of mixed Na,KCl: 1.05 % +Using mix 6. + +Mixture 6. + + 3.334e-01 Solution 6 + 6.666e-01 Solution 16 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.000e+00 4.000e+00 + K 2.666e+00 2.666e+00 + Na 1.334e+00 1.334e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.014 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 303269 + Density (g/cm³) = 1.14710 + Volume (L) = 1.11300 + Viscosity (mPa s) = 1.04754 + Activity of water = 0.866 + Ionic strength (mol/kgw) = 4.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 9.231e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -9.230e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.99924 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.422e-07 9.061e-08 -6.847 -7.043 -0.196 2.11 + H+ 4.993e-08 9.673e-08 -7.302 -7.014 0.287 0.00 + H2O 5.551e+01 8.659e-01 1.744 -0.063 0.000 18.07 +Cl 4.000e+00 + Cl- 4.000e+00 2.311e+00 0.602 0.364 -0.238 19.76 +K 2.666e+00 + K+ 2.666e+00 1.627e+00 0.426 0.211 -0.215 11.24 +Na 1.334e+00 + Na+ 1.334e+00 1.065e+00 0.125 0.027 -0.098 0.77 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.57 -0.06 1.50 H2O + Halite -1.19 0.39 1.58 NaCl + Sylvite -0.33 0.58 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 21. +------------------------------------- + + USER_GRAPH 1 + -active false + SOLUTION_SPREAD 1 + units mol/kgw + density 1 calc + number Na Br + 1 0.10 0.10 + 2 0.25 0.25 + 3 0.50 0.50 + 4 1.00 1.00 + 5 2.00 2.00 + 6 3.00 3.00 + 7 4.00 4.00 + USER_GRAPH 2 + -headings NaBr + -initial_solutions true + -connect_simulations false + -axis_titles "mol / L" "LL / (mS.cm2/eq)" "rho / (kg/L)" + -axis_scale x_axis 0 4 + 10 c = (tot("Br") / soln_vol) : llc = sc / 1e3 / c + 20 data 110.60, 103.42, 97.86, 90.60, 80.50, 72.39, 64.85 + 30 restore 20 : dim ll(10) : for i = 1 to cell_no : read ll(i) : next i : i1 = i - 1 : put(ll(i1), i1) + 40 plot_xy c, ll(i1), line_width = 0 + 50 plot_xy c, sc / 1e3 / c, color = Red, symbol = None + 60 data 1.0042, 1.0160, 1.0350, 1.0724, 1.1424, 1.2084, 1.2707 + 70 restore 60 : dim rr(10) : for i = 1 to cell_no : read rr(i) : next i : i1 = i - 1 : put(rr(i1), i1) + 80 plot_xy c, rr(i1), line_width = 0, y_axis = 2 , color = Red , symbol = Square + 90 plot_xy c, rho, color = Red, symbol = None , y_axis = 2 + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.000e-01 1.000e-01 + Na 1.000e-01 1.000e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 10844 + Density (g/cm³) = 1.00492 (Iterated) + Volume (L) = 1.00534 + Viscosity (mPa s) = 0.89583 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.146e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.146e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (8 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.93483 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.332e-07 1.009e-07 -6.875 -6.996 -0.121 -3.73 + H+ 1.218e-07 1.000e-07 -6.914 -7.000 -0.086 0.00 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +Br 1.000e-01 + Br- 1.000e-01 7.715e-02 -1.000 -1.113 -0.113 24.82 +Na 1.000e-01 + Na+ 1.000e-01 7.912e-02 -1.000 -1.102 -0.102 -1.09 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 2. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.500e-01 2.500e-01 + Na 2.500e-01 2.500e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 25388 + Density (g/cm³) = 1.01658 (Iterated) + Volume (L) = 1.00899 + Viscosity (mPa s) = 0.90338 + Activity of water = 0.992 + Ionic strength (mol/kgw) = 2.500e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.584e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.584e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (18 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.92774 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.483e-07 1.004e-07 -6.829 -6.998 -0.170 -3.39 + H+ 1.225e-07 1.000e-07 -6.912 -7.000 -0.088 0.00 + H2O 5.551e+01 9.917e-01 1.744 -0.004 0.000 18.07 +Br 2.500e-01 + Br- 2.500e-01 1.771e-01 -0.602 -0.752 -0.150 24.98 +Na 2.500e-01 + Na+ 2.500e-01 1.870e-01 -0.602 -0.728 -0.126 -0.87 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 3. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 5.000e-01 5.000e-01 + Na 5.000e-01 5.000e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 47591 + Density (g/cm³) = 1.03568 (Iterated) + Volume (L) = 1.01522 + Viscosity (mPa s) = 0.91651 + Activity of water = 0.983 + Ionic strength (mol/kgw) = 5.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.799e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -4.800e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (28 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.93312 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.640e-07 9.953e-08 -6.785 -7.002 -0.217 -2.93 + H+ 1.160e-07 1.000e-07 -6.936 -7.000 -0.064 0.00 + H2O 5.551e+01 9.833e-01 1.744 -0.007 0.000 18.07 +Br 5.000e-01 + Br- 5.000e-01 3.322e-01 -0.301 -0.479 -0.178 25.14 +Na 5.000e-01 + Na+ 5.000e-01 3.654e-01 -0.301 -0.437 -0.136 -0.63 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 4. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.000e+00 1.000e+00 + Na 1.000e+00 1.000e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 87112 + Density (g/cm³) = 1.07282 (Iterated) + Volume (L) = 1.02803 + Viscosity (mPa s) = 0.94633 + Activity of water = 0.966 + Ionic strength (mol/kgw) = 1.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 8.742e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -8.742e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (40 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.95830 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.856e-07 9.778e-08 -6.731 -7.010 -0.278 -2.10 + H+ 9.817e-08 1.000e-07 -7.008 -7.000 0.008 0.00 + H2O 5.551e+01 9.661e-01 1.744 -0.015 0.000 18.07 +Br 1.000e+00 + Br- 1.000e+00 6.321e-01 0.000 -0.199 -0.199 25.37 +Na 1.000e+00 + Na+ 1.000e+00 7.468e-01 0.000 -0.127 -0.127 -0.31 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.52 -0.01 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 5. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.000e+00 2.000e+00 + Na 2.000e+00 2.000e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 151405 + Density (g/cm³) = 1.14341 (Iterated) + Volume (L) = 1.05456 + Viscosity (mPa s) = 1.02260 + Activity of water = 0.929 + Ionic strength (mol/kgw) = 2.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.539e-07 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.539e-07 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (52 overall) + Gamma iterations = 4 + Osmotic coefficient = 1.02697 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.199e-07 9.400e-08 -6.658 -7.027 -0.369 -0.62 + H+ 6.601e-08 1.000e-07 -7.180 -7.000 0.180 0.00 + H2O 5.551e+01 9.287e-01 1.744 -0.032 0.000 18.07 +Br 2.000e+00 + Br- 2.000e+00 1.253e+00 0.301 0.098 -0.203 25.66 +Na 2.000e+00 + Na+ 2.000e+00 1.698e+00 0.301 0.230 -0.071 0.14 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.53 -0.03 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 6. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 3.000e+00 3.000e+00 + Na 3.000e+00 3.000e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 199135 + Density (g/cm³) = 1.20954 (Iterated) + Volume (L) = 1.08196 + Viscosity (mPa s) = 1.12269 + Activity of water = 0.887 + Ionic strength (mol/kgw) = 3.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.117e-07 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.117e-07 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (64 overall) + Gamma iterations = 4 + Osmotic coefficient = 1.10830 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.546e-07 8.979e-08 -6.594 -7.047 -0.453 0.77 + H+ 4.291e-08 1.000e-07 -7.367 -7.000 0.367 0.00 + H2O 5.551e+01 8.871e-01 1.744 -0.052 0.000 18.07 +Br 3.000e+00 + Br- 3.000e+00 1.948e+00 0.477 0.290 -0.187 25.85 +Na 3.000e+00 + Na+ 3.000e+00 3.046e+00 0.477 0.484 0.007 0.48 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.55 -0.05 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 7. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 4.000e+00 4.000e+00 + Na 4.000e+00 4.000e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 232844 + Density (g/cm³) = 1.27165 (Iterated) + Volume (L) = 1.11004 + Viscosity (mPa s) = 1.24770 + Activity of water = 0.841 + Ionic strength (mol/kgw) = 4.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.678e-07 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.678e-07 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (76 overall) + Gamma iterations = 4 + Osmotic coefficient = 1.19794 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.952e-07 8.517e-08 -6.530 -7.070 -0.540 2.11 + H+ 2.739e-08 1.000e-07 -7.562 -7.000 0.562 0.00 + H2O 5.551e+01 8.414e-01 1.744 -0.075 0.000 18.07 +Br 4.000e+00 + Br- 4.000e+00 2.746e+00 0.602 0.439 -0.163 26.00 +Na 4.000e+00 + Na+ 4.000e+00 5.012e+00 0.602 0.700 0.098 0.77 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.58 -0.07 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 22. +------------------------------------- + + SOLUTION_SPREAD 2 + units mol/kgw + density 1 calc + number K Br + 11 0.10 0.10 + 12 0.25 0.25 + 13 0.50 0.50 + 14 1.00 1.00 + 15 2.00 2.00 + 16 3.00 3.00 + 17 4.00 4.00 + USER_GRAPH 2 + -headings KBr + 10 c = (tot("Br") / soln_vol) : llc = sc / 1e3 / c + 20 data 130.95, 126.55, 120.90, 117.20, 111.10, 106.96, 101.09 + 30 restore 20 : dim ll(20) : for i = 11 to cell_no : read ll(i) : next i : i1 = i - 1 : put(ll(i1), i1) + 40 plot_xy c, ll(i1), line_width = 0 + 50 plot_xy c, sc / 1e3 / c, color = Green, symbol = None + 60 data 1.0054, 1.0172, 1.0375, 1.0764, 1.1497, 1.2191, 1.2792 + 70 restore 60 : dim rr(20) : for i = 11 to cell_no : read rr(i) : next i : i1 = i - 1 : put(rr(i1), i1) + 80 plot_xy c, rr(i1), line_width = 0, y_axis = 2 , color = Green , symbol = Diamond + 90 plot_xy c, rho, color = Green, symbol = None , y_axis = 2 + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 11. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.000e-01 1.000e-01 + K 1.000e-01 1.000e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 13109 + Density (g/cm³) = 1.00549 (Iterated) + Volume (L) = 1.00637 + Viscosity (mPa s) = 0.88838 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.146e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -5.146e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (8 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.92769 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.292e-07 1.009e-07 -6.889 -6.996 -0.107 -3.73 + H+ 1.240e-07 1.000e-07 -6.907 -7.000 -0.093 0.00 + H2O 5.551e+01 9.967e-01 1.744 -0.001 0.000 18.07 +Br 1.000e-01 + Br- 1.000e-01 7.697e-02 -1.000 -1.114 -0.114 24.82 +K 1.000e-01 + K+ 1.000e-01 7.696e-02 -1.000 -1.114 -0.114 9.24 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 12. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.500e-01 2.500e-01 + K 2.500e-01 2.500e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 31032 + Density (g/cm³) = 1.01799 (Iterated) + Volume (L) = 1.01156 + Viscosity (mPa s) = 0.88486 + Activity of water = 0.992 + Ionic strength (mol/kgw) = 2.500e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.077e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.077e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (18 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.91213 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.384e-07 1.004e-07 -6.859 -6.998 -0.140 -3.39 + H+ 1.277e-07 1.000e-07 -6.894 -7.000 -0.106 0.00 + H2O 5.551e+01 9.918e-01 1.744 -0.004 0.000 18.07 +Br 2.500e-01 + Br- 2.500e-01 1.760e-01 -0.602 -0.754 -0.152 24.98 +K 2.500e-01 + K+ 2.500e-01 1.759e-01 -0.602 -0.755 -0.153 9.38 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 13. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 5.000e-01 5.000e-01 + K 5.000e-01 5.000e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 58940 + Density (g/cm³) = 1.03840 (Iterated) + Volume (L) = 1.02032 + Viscosity (mPa s) = 0.87913 + Activity of water = 0.984 + Ionic strength (mol/kgw) = 5.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.959e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.958e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (28 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.90515 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.448e-07 9.958e-08 -6.839 -7.002 -0.163 -2.93 + H+ 1.252e-07 1.000e-07 -6.902 -7.000 -0.098 0.00 + H2O 5.551e+01 9.838e-01 1.744 -0.007 0.000 18.07 +Br 5.000e-01 + Br- 5.000e-01 3.281e-01 -0.301 -0.484 -0.183 25.14 +K 5.000e-01 + K+ 5.000e-01 3.278e-01 -0.301 -0.484 -0.183 9.56 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 14. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.000e+00 1.000e+00 + K 1.000e+00 1.000e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 110273 + Density (g/cm³) = 1.07785 (Iterated) + Volume (L) = 1.03818 + Viscosity (mPa s) = 0.86922 + Activity of water = 0.968 + Ionic strength (mol/kgw) = 1.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.500e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.500e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (40 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.90710 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.488e-07 9.796e-08 -6.827 -7.009 -0.182 -2.10 + H+ 1.138e-07 1.000e-07 -6.944 -7.000 -0.056 0.00 + H2O 5.551e+01 9.678e-01 1.744 -0.014 0.000 18.07 +Br 1.000e+00 + Br- 1.000e+00 6.161e-01 0.000 -0.210 -0.210 25.37 +K 1.000e+00 + K+ 1.000e+00 6.146e-01 0.000 -0.211 -0.211 9.84 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.52 -0.01 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 15. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.000e+00 2.000e+00 + K 2.000e+00 2.000e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 199997 + Density (g/cm³) = 1.15169 (Iterated) + Volume (L) = 1.07495 + Viscosity (mPa s) = 0.85675 + Activity of water = 0.935 + Ionic strength (mol/kgw) = 2.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.818e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -5.818e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (52 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.92749 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.478e-07 9.467e-08 -6.830 -7.024 -0.193 -0.62 + H+ 8.958e-08 1.000e-07 -7.048 -7.000 0.048 0.00 + H2O 5.551e+01 9.353e-01 1.744 -0.029 0.000 18.07 +Br 2.000e+00 + Br- 2.000e+00 1.188e+00 0.301 0.075 -0.226 25.66 +K 2.000e+00 + K+ 2.000e+00 1.180e+00 0.301 0.072 -0.229 10.33 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.53 -0.03 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 16. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 3.000e+00 3.000e+00 + K 3.000e+00 3.000e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 275189 + Density (g/cm³) = 1.21933 (Iterated) + Volume (L) = 1.11291 + Viscosity (mPa s) = 0.85435 + Activity of water = 0.902 + Ionic strength (mol/kgw) = 3.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 7.386e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -7.386e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (64 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.95502 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.439e-07 9.129e-08 -6.842 -7.040 -0.198 0.77 + H+ 7.007e-08 1.000e-07 -7.154 -7.000 0.154 0.00 + H2O 5.551e+01 9.019e-01 1.744 -0.045 0.000 18.07 +Br 3.000e+00 + Br- 3.000e+00 1.793e+00 0.477 0.254 -0.224 25.85 +K 3.000e+00 + K+ 3.000e+00 1.771e+00 0.477 0.248 -0.229 10.80 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.55 -0.04 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 17. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 4.000e+00 4.000e+00 + K 4.000e+00 4.000e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 337250 + Density (g/cm³) = 1.28132 (Iterated) + Volume (L) = 1.15195 + Viscosity (mPa s) = 0.86204 + Activity of water = 0.868 + Ionic strength (mol/kgw) = 4.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 8.470e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -8.470e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (76 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.98474 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.401e-07 8.782e-08 -6.854 -7.056 -0.203 2.11 + H+ 5.538e-08 1.000e-07 -7.257 -7.000 0.257 0.00 + H2O 5.551e+01 8.677e-01 1.744 -0.062 0.000 18.07 +Br 4.000e+00 + Br- 4.000e+00 2.450e+00 0.602 0.389 -0.213 26.00 +K 4.000e+00 + K+ 4.000e+00 2.402e+00 0.602 0.381 -0.221 11.24 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.56 -0.06 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 23. +------------------------------------- + + USER_GRAPH 2 + -headings 2NaBr:KBr + -connect_simulations true + 10 c = (tot("Br") / soln_vol) : llc = sc / 1e3 / c + 20 data 117.82, 110.83, 104.91, 99.04, 90.28, 82.67, 75.52 + 30 restore 20 : dim ll(20) : for i = 1 to cell_no : read ll(i) : next i : i1 = i - 1 : put(ll(i1), i1) + 40 plot_xy c, ll(i1), line_width = 0 + 50 sce = sc / 1e3 / c : plot_xy c, sce, color = Blue, symbol = None + 52 put(abs(ll(i1) / sce - 1) + get(31), 31) : put(1 + get(32), 32) + 60 data 1.0045, 1.0161, 1.0353, 1.0731, 1.1443, 1.2107, 1.2722 + 70 restore 60 : dim rr(10) : for i = 1 to cell_no : read rr(i) : next i : i1 = i - 1 : put(rr(i1), i1) + 80 plot_xy c, rr(i1), line_width = 0, y_axis = 2 , color = Blue , symbol = Triangle + 90 plot_xy c, rho, color = Blue, symbol = None , y_axis = 2 + MIX 1 + 1 0.6666 + 11 0.3334 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 1. + +Mixture 1. + + 6.666e-01 Solution 1 + 3.334e-01 Solution 11 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.000e-01 1.000e-01 + K 3.334e-02 3.334e-02 + Na 6.666e-02 6.666e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 11603 + Density (g/cm³) = 1.00511 + Volume (L) = 1.00568 + Viscosity (mPa s) = 0.89333 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 9.354e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -9.022e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 + Gamma iterations = 2 + Osmotic coefficient = 0.93218 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.319e-07 1.009e-07 -6.880 -6.996 -0.116 -3.73 + H+ 1.225e-07 1.000e-07 -6.912 -7.000 -0.088 0.00 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +Br 1.000e-01 + Br- 1.000e-01 7.709e-02 -1.000 -1.113 -0.113 24.82 +K 3.334e-02 + K+ 3.334e-02 2.582e-02 -1.477 -1.588 -0.111 9.24 +Na 6.666e-02 + Na+ 6.666e-02 5.249e-02 -1.176 -1.280 -0.104 -1.09 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 24. +------------------------------------- + + MIX 2 + 2 0.6666 + 12 0.3334 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 2. + +Mixture 2. + + 6.666e-01 Solution 2 + 3.334e-01 Solution 12 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.500e-01 2.500e-01 + K 8.335e-02 8.335e-02 + Na 1.667e-01 1.667e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 27294 + Density (g/cm³) = 1.01705 + Volume (L) = 1.00985 + Viscosity (mPa s) = 0.89708 + Activity of water = 0.992 + Ionic strength (mol/kgw) = 2.500e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.082e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.969e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 + Gamma iterations = 2 + Osmotic coefficient = 0.92183 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.450e-07 1.004e-07 -6.839 -6.998 -0.160 -3.39 + H+ 1.242e-07 9.998e-08 -6.906 -7.000 -0.094 0.00 + H2O 5.551e+01 9.917e-01 1.744 -0.004 0.000 18.07 +Br 2.500e-01 + Br- 2.500e-01 1.767e-01 -0.602 -0.753 -0.151 24.98 +K 8.335e-02 + K+ 8.335e-02 5.941e-02 -1.079 -1.226 -0.147 9.38 +Na 1.667e-01 + Na+ 1.667e-01 1.233e-01 -0.778 -0.909 -0.131 -0.87 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 25. +------------------------------------- + + MIX 3 + 3 0.6666 + 13 0.3334 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 3. + +Mixture 3. + + 6.666e-01 Solution 3 + 3.334e-01 Solution 13 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 5.000e-01 5.000e-01 + K 1.667e-01 1.667e-01 + Na 3.333e-01 3.333e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 51471 + Density (g/cm³) = 1.03659 + Volume (L) = 1.01692 + Viscosity (mPa s) = 0.90352 + Activity of water = 0.984 + Ionic strength (mol/kgw) = 5.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.852e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.585e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 2 + Osmotic coefficient = 0.92234 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.574e-07 9.962e-08 -6.803 -7.002 -0.199 -2.93 + H+ 1.189e-07 9.993e-08 -6.925 -7.000 -0.076 0.00 + H2O 5.551e+01 9.835e-01 1.744 -0.007 0.000 18.07 +Br 5.000e-01 + Br- 5.000e-01 3.308e-01 -0.301 -0.480 -0.179 25.14 +K 1.667e-01 + K+ 1.667e-01 1.116e-01 -0.778 -0.953 -0.174 9.56 +Na 3.333e-01 + Na+ 3.333e-01 2.390e-01 -0.477 -0.622 -0.144 -0.63 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 26. +------------------------------------- + + MIX 4 + 4 0.6666 + 14 0.3334 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 4. + +Mixture 4. + + 6.666e-01 Solution 4 + 3.334e-01 Solution 14 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.000e+00 1.000e+00 + K 3.334e-01 3.334e-01 + Na 6.666e-01 6.666e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.001 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 95215 + Density (g/cm³) = 1.07451 + Volume (L) = 1.03141 + Viscosity (mPa s) = 0.91856 + Activity of water = 0.967 + Ionic strength (mol/kgw) = 1.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.994e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -6.398e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.93807 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.728e-07 9.811e-08 -6.762 -7.008 -0.246 -2.10 + H+ 1.029e-07 9.973e-08 -6.988 -7.001 -0.014 0.00 + H2O 5.551e+01 9.668e-01 1.744 -0.015 0.000 18.07 +Br 1.000e+00 + Br- 1.000e+00 6.266e-01 -0.000 -0.203 -0.203 25.37 +K 3.334e-01 + K+ 3.334e-01 2.118e-01 -0.477 -0.674 -0.197 9.84 +Na 6.666e-01 + Na+ 6.666e-01 4.809e-01 -0.176 -0.318 -0.142 -0.31 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.52 -0.01 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 27. +------------------------------------- + + MIX 5 + 5 0.6666 + 15 0.3334 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 5. + +Mixture 5. + + 6.666e-01 Solution 5 + 3.334e-01 Solution 15 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.000e+00 2.000e+00 + K 6.668e-01 6.668e-01 + Na 1.333e+00 1.333e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.004 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 169069 + Density (g/cm³) = 1.14620 + Volume (L) = 1.06136 + Viscosity (mPa s) = 0.95954 + Activity of water = 0.931 + Ionic strength (mol/kgw) = 2.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.220e-07 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.220e-07 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Gamma iterations = 3 + Osmotic coefficient = 0.98651 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.944e-07 9.524e-08 -6.711 -7.021 -0.310 -0.62 + H+ 7.244e-08 9.898e-08 -7.140 -7.004 0.136 0.00 + H2O 5.551e+01 9.314e-01 1.744 -0.031 0.000 18.07 +Br 2.000e+00 + Br- 2.000e+00 1.230e+00 0.301 0.090 -0.211 25.66 +K 6.668e-01 + K+ 6.668e-01 4.169e-01 -0.176 -0.380 -0.204 10.33 +Na 1.333e+00 + Na+ 1.333e+00 1.057e+00 0.125 0.024 -0.101 0.14 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.53 -0.03 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 28. +------------------------------------- + + MIX 6 + 6 0.6666 + 16 0.3334 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 6. + +Mixture 6. + + 6.666e-01 Solution 6 + 3.334e-01 Solution 16 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 3.000e+00 3.000e+00 + K 1.000e+00 1.000e+00 + Na 2.000e+00 2.000e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.010 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 227470 + Density (g/cm³) = 1.21287 + Volume (L) = 1.09228 + Viscosity (mPa s) = 1.01664 + Activity of water = 0.893 + Ionic strength (mol/kgw) = 3.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.658e-07 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.659e-07 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 1.04480 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.152e-07 9.259e-08 -6.667 -7.033 -0.366 0.77 + H+ 4.949e-08 9.765e-08 -7.305 -7.010 0.295 0.00 + H2O 5.551e+01 8.932e-01 1.744 -0.049 0.000 18.07 +Br 3.000e+00 + Br- 3.000e+00 1.892e+00 0.477 0.277 -0.200 25.85 +K 1.000e+00 + K+ 1.000e+00 6.428e-01 0.000 -0.192 -0.192 10.80 +Na 2.000e+00 + Na+ 2.000e+00 1.823e+00 0.301 0.261 -0.040 0.48 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.55 -0.05 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 29. +------------------------------------- + + MIX 7 + 7 0.6666 + 17 0.3334 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 7. + +Mixture 7. + + 6.666e-01 Solution 7 + 3.334e-01 Solution 17 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 4.000e+00 4.000e+00 + K 1.334e+00 1.334e+00 + Na 2.666e+00 2.666e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.019 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 272201 + Density (g/cm³) = 1.27495 + Volume (L) = 1.12401 + Viscosity (mPa s) = 1.09097 + Activity of water = 0.852 + Ionic strength (mol/kgw) = 4.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.068e-07 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.070e-07 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 1.10837 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.401e-07 9.020e-08 -6.620 -7.045 -0.425 2.11 + H+ 3.330e-08 9.565e-08 -7.478 -7.019 0.458 0.00 + H2O 5.551e+01 8.524e-01 1.744 -0.069 0.000 18.07 +Br 4.000e+00 + Br- 4.000e+00 2.637e+00 0.602 0.421 -0.181 26.00 +K 1.334e+00 + K+ 1.334e+00 8.989e-01 0.125 -0.046 -0.171 11.24 +Na 2.666e+00 + Na+ 2.666e+00 2.867e+00 0.426 0.457 0.031 0.77 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.57 -0.07 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 30. +------------------------------------- + + USER_GRAPH 2 + -headings NaBr:KBr + -connect_simulations true + 10 c = (tot("Br") / soln_vol) : llc = sc / 1e3 / c + 20 data 120.81, 114.68, 108.90, 103.30, 95.26, 88.30, 81.63 + 30 restore 20 : dim ll(20) : for i = 1 to cell_no : read ll(i) : next i : i1 = i - 1 : put(ll(i1), i1) + 40 plot_xy c, ll(i1), line_width = 0 + 50 sce = sc / 1e3 / c : plot_xy c, sce, color = Orange, symbol = None + 52 put(abs(ll(i1) / sce - 1) + get(31), 31) : put(1 + get(32), 32) + 60 data 1.0048, 1.0165, 1.0358, 1.0740, 1.1461, 1.2144, 1.2743 + 70 restore 60 : dim rr(10) : for i = 1 to cell_no : read rr(i) : next i : i1 = i - 1 : put(rr(i1), i1) + 80 plot_xy c, rr(i1), line_width = 0, y_axis = 2 , color = Orange , symbol = Triangle + 90 plot_xy c, rho, color = Orange, symbol = None , y_axis = 2 + MIX 1 + 1 0.5 + 11 0.5 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 1. + +Mixture 1. + + 5.000e-01 Solution 1 + 5.000e-01 Solution 11 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.000e-01 1.000e-01 + K 5.000e-02 5.000e-02 + Na 5.000e-02 5.000e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 11981 + Density (g/cm³) = 1.00521 + Volume (L) = 1.00585 + Viscosity (mPa s) = 0.89209 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 8.302e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -7.929e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 + Gamma iterations = 2 + Osmotic coefficient = 0.93095 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.312e-07 1.009e-07 -6.882 -6.996 -0.114 -3.73 + H+ 1.229e-07 1.000e-07 -6.910 -7.000 -0.090 0.00 + H2O 5.551e+01 9.967e-01 1.744 -0.001 0.000 18.07 +Br 1.000e-01 + Br- 1.000e-01 7.706e-02 -1.000 -1.113 -0.113 24.82 +K 5.000e-02 + K+ 5.000e-02 3.866e-02 -1.301 -1.413 -0.112 9.24 +Na 5.000e-02 + Na+ 5.000e-02 3.928e-02 -1.301 -1.406 -0.105 -1.09 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 31. +------------------------------------- + + MIX 2 + 2 0.5 + 12 0.5 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 2. + +Mixture 2. + + 5.000e-01 Solution 2 + 5.000e-01 Solution 12 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.500e-01 2.500e-01 + K 1.250e-01 1.250e-01 + Na 1.250e-01 1.250e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 28237 + Density (g/cm³) = 1.01729 + Volume (L) = 1.01027 + Viscosity (mPa s) = 0.89398 + Activity of water = 0.992 + Ionic strength (mol/kgw) = 2.500e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.831e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.704e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 + Gamma iterations = 2 + Osmotic coefficient = 0.91915 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.433e-07 1.004e-07 -6.844 -6.998 -0.155 -3.39 + H+ 1.250e-07 9.998e-08 -6.903 -7.000 -0.097 0.00 + H2O 5.551e+01 9.918e-01 1.744 -0.004 0.000 18.07 +Br 2.500e-01 + Br- 2.500e-01 1.765e-01 -0.602 -0.753 -0.151 24.98 +K 1.250e-01 + K+ 1.250e-01 8.881e-02 -0.903 -1.052 -0.148 9.38 +Na 1.250e-01 + Na+ 1.250e-01 9.203e-02 -0.903 -1.036 -0.133 -0.87 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 32. +------------------------------------- + + MIX 3 + 3 0.5 + 13 0.5 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 3. + +Mixture 3. + + 5.000e-01 Solution 3 + 5.000e-01 Solution 13 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 5.000e-01 5.000e-01 + K 2.500e-01 2.500e-01 + Na 2.500e-01 2.500e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 53373 + Density (g/cm³) = 1.03705 + Volume (L) = 1.01777 + Viscosity (mPa s) = 0.89723 + Activity of water = 0.984 + Ionic strength (mol/kgw) = 5.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.379e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.079e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 + Gamma iterations = 2 + Osmotic coefficient = 0.91750 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.542e-07 9.964e-08 -6.812 -7.002 -0.190 -2.93 + H+ 1.204e-07 9.992e-08 -6.919 -7.000 -0.081 0.00 + H2O 5.551e+01 9.836e-01 1.744 -0.007 0.000 18.07 +Br 5.000e-01 + Br- 5.000e-01 3.301e-01 -0.301 -0.481 -0.180 25.14 +K 2.500e-01 + K+ 2.500e-01 1.664e-01 -0.602 -0.779 -0.177 9.56 +Na 2.500e-01 + Na+ 2.500e-01 1.776e-01 -0.602 -0.751 -0.148 -0.63 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 33. +------------------------------------- + + MIX 4 + 4 0.5 + 14 0.5 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 4. + +Mixture 4. + + 5.000e-01 Solution 4 + 5.000e-01 Solution 14 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.000e+00 1.000e+00 + K 5.000e-01 5.000e-01 + Na 5.000e-01 5.000e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.001 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 99119 + Density (g/cm³) = 1.07535 + Volume (L) = 1.03310 + Viscosity (mPa s) = 0.90549 + Activity of water = 0.967 + Ionic strength (mol/kgw) = 1.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.121e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -5.454e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 2 + Osmotic coefficient = 0.92915 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.666e-07 9.817e-08 -6.778 -7.008 -0.230 -2.10 + H+ 1.054e-07 9.970e-08 -6.977 -7.001 -0.024 0.00 + H2O 5.551e+01 9.671e-01 1.744 -0.015 0.000 18.07 +Br 1.000e+00 + Br- 1.000e+00 6.239e-01 -0.000 -0.205 -0.205 25.37 +K 5.000e-01 + K+ 5.000e-01 3.150e-01 -0.301 -0.502 -0.201 9.84 +Na 5.000e-01 + Na+ 5.000e-01 3.545e-01 -0.301 -0.450 -0.149 -0.31 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.52 -0.01 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 34. +------------------------------------- + + MIX 5 + 5 0.5 + 15 0.5 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 5. + +Mixture 5. + + 5.000e-01 Solution 5 + 5.000e-01 Solution 15 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.000e+00 2.000e+00 + K 1.000e+00 1.000e+00 + Na 1.000e+00 1.000e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.005 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 177350 + Density (g/cm³) = 1.14759 + Volume (L) = 1.06475 + Viscosity (mPa s) = 0.93103 + Activity of water = 0.933 + Ionic strength (mol/kgw) = 2.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.061e-07 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.061e-07 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.96903 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.822e-07 9.548e-08 -6.739 -7.020 -0.281 -0.62 + H+ 7.613e-08 9.886e-08 -7.118 -7.005 0.113 0.00 + H2O 5.551e+01 9.326e-01 1.744 -0.030 0.000 18.07 +Br 2.000e+00 + Br- 2.000e+00 1.219e+00 0.301 0.086 -0.215 25.66 +K 1.000e+00 + K+ 1.000e+00 6.160e-01 -0.000 -0.210 -0.210 10.33 +Na 1.000e+00 + Na+ 1.000e+00 7.662e-01 -0.000 -0.116 -0.116 0.14 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.53 -0.03 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 35. +------------------------------------- + + MIX 6 + 6 0.5 + 16 0.5 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 6. + +Mixture 6. + + 5.000e-01 Solution 6 + 5.000e-01 Solution 16 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 3.000e+00 3.000e+00 + K 1.500e+00 1.500e+00 + Na 1.500e+00 1.500e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.012 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 240559 + Density (g/cm³) = 1.21451 + Volume (L) = 1.09744 + Viscosity (mPa s) = 0.97008 + Activity of water = 0.896 + Ionic strength (mol/kgw) = 3.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.428e-07 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.429e-07 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 1.01771 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.963e-07 9.316e-08 -6.707 -7.031 -0.324 0.77 + H+ 5.355e-08 9.732e-08 -7.271 -7.012 0.259 0.00 + H2O 5.551e+01 8.958e-01 1.744 -0.048 0.000 18.07 +Br 3.000e+00 + Br- 3.000e+00 1.866e+00 0.477 0.271 -0.206 25.85 +K 1.500e+00 + K+ 1.500e+00 9.427e-01 0.176 -0.026 -0.202 10.80 +Na 1.500e+00 + Na+ 1.500e+00 1.297e+00 0.176 0.113 -0.063 0.48 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.55 -0.05 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 36. +------------------------------------- + + MIX 7 + 7 0.5 + 17 0.5 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 7. + +Mixture 7. + + 5.000e-01 Solution 7 + 5.000e-01 Solution 17 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 4.000e+00 4.000e+00 + K 2.000e+00 2.000e+00 + Na 2.000e+00 2.000e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.022 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 290312 + Density (g/cm³) = 1.27657 + Volume (L) = 1.13099 + Viscosity (mPa s) = 1.02356 + Activity of water = 0.857 + Ionic strength (mol/kgw) = 4.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.763e-07 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.765e-07 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 + Gamma iterations = 3 + Osmotic coefficient = 1.07054 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.135e-07 9.133e-08 -6.671 -7.039 -0.369 2.11 + H+ 3.721e-08 9.497e-08 -7.429 -7.022 0.407 0.00 + H2O 5.551e+01 8.570e-01 1.744 -0.067 0.000 18.07 +Br 4.000e+00 + Br- 4.000e+00 2.587e+00 0.602 0.413 -0.189 26.00 +K 2.000e+00 + K+ 2.000e+00 1.307e+00 0.301 0.116 -0.185 11.24 +Na 2.000e+00 + Na+ 2.000e+00 1.996e+00 0.301 0.300 -0.001 0.77 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.57 -0.07 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 37. +------------------------------------- + + USER_GRAPH 2 + -headings NaBr:2KBr + -connect_simulations true + 10 c = (tot("Br") / soln_vol) : llc = sc / 1e3 / c + 20 data 124.20, 118.70, 113.10, 107.88, 100.52, 94.03, 87.95 + 30 restore 20 : dim ll(20) : for i = 1 to cell_no : read ll(i) : next i : i1 = i - 1 : put(ll(i1), i1) + 40 plot_xy c, ll(i1), line_width = 0 + 50 sce = sc / 1e3 / c : plot_xy c, sce, color = Magenta, symbol = None + 52 put(abs(ll(i1) / sce - 1) + get(31), 31) : put(1 + get(32), 32) + 54 if cell_no = 6 then print 'AARD of mixed Na,KBr: ' + str_f$(get(31) / get(32) * 100, 0, 2 ) + ' %' + 60 data 1.0048, 1.0168, 1.0370, 1.0754, 1.1476, 1.2167, 1.2770 + 70 restore 60 : dim rr(10) : for i = 1 to cell_no : read rr(i) : next i : i1 = i - 1 : put(rr(i1), i1) + 80 plot_xy c, rr(i1), line_width = 0, y_axis = 2 , color = Magenta , symbol = Triangle + 90 plot_xy c, rho, color = Magenta, symbol = None , y_axis = 2 + MIX 1 + 1 0.3334 + 11 0.6666 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 1. + +Mixture 1. + + 3.334e-01 Solution 1 + 6.666e-01 Solution 11 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.000e-01 1.000e-01 + K 6.666e-02 6.666e-02 + Na 3.334e-02 3.334e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 12358 + Density (g/cm³) = 1.00530 + Volume (L) = 1.00603 + Viscosity (mPa s) = 0.89085 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 7.251e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -6.919e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 + Gamma iterations = 2 + Osmotic coefficient = 0.92980 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.305e-07 1.009e-07 -6.884 -6.996 -0.112 -3.73 + H+ 1.233e-07 1.000e-07 -6.909 -7.000 -0.091 0.00 + H2O 5.551e+01 9.967e-01 1.744 -0.001 0.000 18.07 +Br 1.000e-01 + Br- 1.000e-01 7.703e-02 -1.000 -1.113 -0.113 24.82 +K 6.666e-02 + K+ 6.666e-02 5.146e-02 -1.176 -1.289 -0.112 9.24 +Na 3.334e-02 + Na+ 3.334e-02 2.613e-02 -1.477 -1.583 -0.106 -1.09 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 38. +------------------------------------- + + MIX 2 + 2 0.3334 + 12 0.6666 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 2. + +Mixture 2. + + 3.334e-01 Solution 2 + 6.666e-01 Solution 12 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.500e-01 2.500e-01 + K 1.667e-01 1.667e-01 + Na 8.335e-02 8.335e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 29174 + Density (g/cm³) = 1.01752 + Volume (L) = 1.01070 + Viscosity (mPa s) = 0.89091 + Activity of water = 0.992 + Ionic strength (mol/kgw) = 2.500e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.579e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.468e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 + Gamma iterations = 2 + Osmotic coefficient = 0.91663 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.417e-07 1.004e-07 -6.849 -6.998 -0.150 -3.39 + H+ 1.259e-07 9.998e-08 -6.900 -7.000 -0.100 0.00 + H2O 5.551e+01 9.918e-01 1.744 -0.004 0.000 18.07 +Br 2.500e-01 + Br- 2.500e-01 1.764e-01 -0.602 -0.754 -0.152 24.98 +K 1.667e-01 + K+ 1.667e-01 1.180e-01 -0.778 -0.928 -0.150 9.38 +Na 8.335e-02 + Na+ 8.335e-02 6.105e-02 -1.079 -1.214 -0.135 -0.87 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 39. +------------------------------------- + + MIX 3 + 3 0.3334 + 13 0.6666 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 3. + +Mixture 3. + + 3.334e-01 Solution 3 + 6.666e-01 Solution 13 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 5.000e-01 5.000e-01 + K 3.333e-01 3.333e-01 + Na 1.667e-01 1.667e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 55251 + Density (g/cm³) = 1.03750 + Volume (L) = 1.01862 + Viscosity (mPa s) = 0.89108 + Activity of water = 0.984 + Ionic strength (mol/kgw) = 5.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.906e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.639e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 2 + Osmotic coefficient = 0.91302 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.511e-07 9.964e-08 -6.821 -7.002 -0.181 -2.93 + H+ 1.220e-07 9.993e-08 -6.914 -7.000 -0.087 0.00 + H2O 5.551e+01 9.837e-01 1.744 -0.007 0.000 18.07 +Br 5.000e-01 + Br- 5.000e-01 3.294e-01 -0.301 -0.482 -0.181 25.14 +K 3.333e-01 + K+ 3.333e-01 2.207e-01 -0.477 -0.656 -0.179 9.56 +Na 1.667e-01 + Na+ 1.667e-01 1.173e-01 -0.778 -0.931 -0.153 -0.63 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 40. +------------------------------------- + + MIX 4 + 4 0.3334 + 14 0.6666 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 4. + +Mixture 4. + + 3.334e-01 Solution 4 + 6.666e-01 Solution 14 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.000e+00 1.000e+00 + K 6.666e-01 6.666e-01 + Na 3.334e-01 3.334e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.001 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 102928 + Density (g/cm³) = 1.07619 + Volume (L) = 1.03479 + Viscosity (mPa s) = 0.89292 + Activity of water = 0.967 + Ionic strength (mol/kgw) = 1.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.248e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -4.659e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.92101 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.606e-07 9.817e-08 -6.794 -7.008 -0.214 -2.10 + H+ 1.081e-07 9.974e-08 -6.966 -7.001 -0.035 0.00 + H2O 5.551e+01 9.674e-01 1.744 -0.014 0.000 18.07 +Br 1.000e+00 + Br- 1.000e+00 6.213e-01 -0.000 -0.207 -0.207 25.37 +K 6.666e-01 + K+ 6.666e-01 4.165e-01 -0.176 -0.380 -0.204 9.84 +Na 3.334e-01 + Na+ 3.334e-01 2.324e-01 -0.477 -0.634 -0.157 -0.31 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.52 -0.01 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 41. +------------------------------------- + + MIX 5 + 5 0.3334 + 15 0.6666 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 5. + +Mixture 5. + + 3.334e-01 Solution 5 + 6.666e-01 Solution 15 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.000e+00 2.000e+00 + K 1.333e+00 1.333e+00 + Na 6.668e-01 6.668e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.004 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 185265 + Density (g/cm³) = 1.14896 + Volume (L) = 1.06815 + Viscosity (mPa s) = 0.90444 + Activity of water = 0.934 + Ionic strength (mol/kgw) = 2.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 9.010e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -9.013e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 + Gamma iterations = 3 + Osmotic coefficient = 0.95336 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.703e-07 9.546e-08 -6.769 -7.020 -0.251 -0.62 + H+ 8.020e-08 9.899e-08 -7.096 -7.004 0.091 0.00 + H2O 5.551e+01 9.336e-01 1.744 -0.030 0.000 18.07 +Br 2.000e+00 + Br- 2.000e+00 1.209e+00 0.301 0.082 -0.219 25.66 +K 1.333e+00 + K+ 1.333e+00 8.094e-01 0.125 -0.092 -0.217 10.33 +Na 6.668e-01 + Na+ 6.668e-01 4.941e-01 -0.176 -0.306 -0.130 0.14 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.53 -0.03 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 42. +------------------------------------- + + MIX 6 + 6 0.3334 + 16 0.6666 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +AARD of mixed Na,KBr: 0.86 % +Using mix 6. + +Mixture 6. + + 3.334e-01 Solution 6 + 6.666e-01 Solution 16 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 3.000e+00 3.000e+00 + K 2.000e+00 2.000e+00 + Na 1.000e+00 1.000e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.011 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 252891 + Density (g/cm³) = 1.21613 + Volume (L) = 1.10259 + Viscosity (mPa s) = 0.92759 + Activity of water = 0.898 + Ionic strength (mol/kgw) = 3.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.198e-07 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.199e-07 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.99372 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.781e-07 9.314e-08 -6.749 -7.031 -0.281 0.77 + H+ 5.825e-08 9.760e-08 -7.235 -7.011 0.224 0.00 + H2O 5.551e+01 8.982e-01 1.744 -0.047 0.000 18.07 +Br 3.000e+00 + Br- 3.000e+00 1.841e+00 0.477 0.265 -0.212 25.85 +K 2.000e+00 + K+ 2.000e+00 1.230e+00 0.301 0.090 -0.211 10.80 +Na 1.000e+00 + Na+ 1.000e+00 8.207e-01 0.000 -0.086 -0.086 0.48 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.55 -0.05 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 43. +------------------------------------- + + MIX 7 + 7 0.3334 + 17 0.6666 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 7. + +Mixture 7. + + 3.334e-01 Solution 7 + 6.666e-01 Solution 17 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 4.000e+00 4.000e+00 + K 2.666e+00 2.666e+00 + Na 1.334e+00 1.334e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.020 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 307251 + Density (g/cm³) = 1.27817 + Volume (L) = 1.13797 + Viscosity (mPa s) = 0.96307 + Activity of water = 0.861 + Ionic strength (mol/kgw) = 4.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.458e-07 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.459e-07 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 1.03733 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.878e-07 9.136e-08 -6.726 -7.039 -0.313 2.11 + H+ 4.200e-08 9.540e-08 -7.377 -7.020 0.356 0.00 + H2O 5.551e+01 8.611e-01 1.744 -0.065 0.000 18.07 +Br 4.000e+00 + Br- 4.000e+00 2.539e+00 0.602 0.405 -0.197 26.00 +K 2.666e+00 + K+ 2.666e+00 1.692e+00 0.426 0.228 -0.198 11.24 +Na 1.334e+00 + Na+ 1.334e+00 1.237e+00 0.125 0.092 -0.033 0.77 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.57 -0.06 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 44. +------------------------------------- + diff --git a/mytest/NaK_ClBr_101.sel b/mytest/NaK_ClBr_101.sel new file mode 100644 index 000000000..846752327 --- /dev/null +++ b/mytest/NaK_ClBr_101.sel @@ -0,0 +1,66 @@ + Mu SC + 0.100000128024 10609.0353016630 + 0.250000136395 24765.3544873443 + 0.500000141109 46282.9100537492 + 1.000000141808 84318.7560184547 + 2.000000136126 145262.4561958501 + 4.000000125888 219798.2427587104 + 0.100000127126 12896.6145154628 + 0.250000134119 30536.4585545145 + 0.500000136535 58097.3303019148 + 1.000000132598 109123.6030872088 + 2.000000117225 199154.3669359934 + 4.000000086796 337897.9005298011 + 0.100000127716 11376.1481017444 + 0.250000135588 26715.8366451206 + 0.500000139424 50324.6430829060 + 1.000000138239 92990.8068958274 + 2.000000128377 164728.3411336404 + 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 + 0.100000127417 12138.3583906742 + 0.250000134830 28638.6285572516 + 0.500000137901 54260.4202505803 + 1.000000135159 101253.2132697503 + 2.000000122004 182701.0907015296 + 4.000000095823 303269.7808975038 + 0.100000127506 10844.1593080819 + 0.250000135427 25388.3555913483 + 0.500000139978 47591.9788044451 + 1.000000141879 87112.7803870489 + 2.000000142970 151405.8327368397 + 3.000000148767 199135.7803526499 + 4.000000161304 232844.4617069687 + 0.100000126591 13109.5198410011 + 0.250000133050 31032.1942901578 + 0.500000135035 58940.0461988080 + 1.000000131298 110273.1201201364 + 2.000000118674 199997.6750975572 + 3.000000107002 275189.4332690252 + 4.000000097731 337250.7456131452 + 0.100000127192 11603.5203693995 + 0.250000134587 27294.4677920161 + 0.500000138172 51471.3592946645 + 1.000000137849 95215.2325122738 + 2.000000133388 169069.6552508336 + 3.000000132236 227470.6642432056 + 4.000000136454 272201.8271739170 + 0.100000127038 11981.4344892461 + 0.250000134185 28237.7079593806 + 0.500000137329 53373.4574943838 + 1.000000136016 99119.3205486271 + 2.000000129102 177350.9201013847 + 3.000000124784 240559.7375765109 + 4.000000125050 290312.1759901239 + 0.100000126887 12358.3286611095 + 0.250000133795 29174.8599348044 + 0.500000136526 55251.7111696369 + 1.000000134310 102928.7221748128 + 2.000000125196 185265.0642769264 + 3.000000118011 252891.5884844038 + 4.000000114597 307251.1128968957 From 0596ff7c4442e114cc15e4a2adf183cf823bb25b Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Wed, 22 May 2024 21:23:48 -0600 Subject: [PATCH 2/5] added commented code to check e- in non-master species. --- src/utilities.cpp | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/utilities.cpp b/src/utilities.cpp index 79dfae7f1..b2ff48397 100644 --- a/src/utilities.cpp +++ b/src/utilities.cpp @@ -41,6 +41,10 @@ calc_alk(CReaction& rxn_ref) break; } return_value += r_token->coef * master_ptr->alk; + //if (strcmp(r_token->name, "e-") == 0 && strcmp(rxn_ref.token[0].name,"e-") != 0) + //{ + // std::cerr << rxn_ref.token[0].name << " Non-master species has e- in reaction.\n"; + //} r_token++; } return (return_value); From ebcf6d55dd6b02a981d81361f9825c0909bb11ca Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Thu, 23 May 2024 13:49:53 -0600 Subject: [PATCH 3/5] bug in processing ISOTOPE_RATIOS --- mytest/NaK_ClBr.out | 2 -- src/tidy.cpp | 10 ++++++++++ 2 files changed, 10 insertions(+), 2 deletions(-) diff --git a/mytest/NaK_ClBr.out b/mytest/NaK_ClBr.out index ba0553e27..4ce807093 100644 --- a/mytest/NaK_ClBr.out +++ b/mytest/NaK_ClBr.out @@ -2205,7 +2205,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -AARD of mixed Na,KCl: 1.05 % Using mix 6. Mixture 6. @@ -4680,7 +4679,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -AARD of mixed Na,KBr: 0.86 % Using mix 6. Mixture 6. diff --git a/src/tidy.cpp b/src/tidy.cpp index 5769b4f59..35ddce085 100644 --- a/src/tidy.cpp +++ b/src/tidy.cpp @@ -5431,6 +5431,16 @@ tidy_isotope_ratios(void) /* * Mark master species list as minor isotope */ + if (isotope_ratio[i]->isotope_name == NULL) + { + + input_error++; + error_string = sformatf( + "For ISOTOPE_RATIO, did not find ISOTOPE name for this isotope ratio %s", + isotope_ratio[i]->name); + error_msg(error_string, CONTINUE); + continue; + } master_isotope_ptr = master_isotope_search(isotope_ratio[i]->isotope_name); if (master_isotope_ptr == NULL) From 702059ebb44dcff91ccda3cb770aef803d5e0e35 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Thu, 23 May 2024 18:19:52 -0600 Subject: [PATCH 4/5] Test case for methane, ethane, propane isotopes --- mytest/CMakeLists.txt | 1 + mytest/MethEthPropIsotopes | 81 ++++++++ mytest/MethEthPropIsotopes.out | 295 +++++++++++++++++++++++++++++ mytest/MethEthPropIsotopes_101.sel | 3 + 4 files changed, 380 insertions(+) create mode 100644 mytest/MethEthPropIsotopes create mode 100644 mytest/MethEthPropIsotopes.out create mode 100644 mytest/MethEthPropIsotopes_101.sel diff --git a/mytest/CMakeLists.txt b/mytest/CMakeLists.txt index 1f3dc3674..35c39b909 100644 --- a/mytest/CMakeLists.txt +++ b/mytest/CMakeLists.txt @@ -243,6 +243,7 @@ set(TESTS McClesk mean_gammas membrane + MethEthPropIsotopes MgCl2 mgcl2mgso4_pz MgCl-SO4 diff --git a/mytest/MethEthPropIsotopes b/mytest/MethEthPropIsotopes new file mode 100644 index 000000000..089119ea1 --- /dev/null +++ b/mytest/MethEthPropIsotopes @@ -0,0 +1,81 @@ +DATABASE ../database/phreeqc.dat +SELECTED_OUTPUT 101 + -file MethEthPropIsotopes_101.sel +USER_PUNCH 101 + -headings Mu SC + -start +10 PUNCH STR_F$(MU, 20, 12) +20 PUNCH STR_F$(SC, 20, 10) + -end +SOLUTION_MASTER_SPECIES + [C1] [C1] 0 12.0111 12.0111 + [C2] [C2] 0 24.0222 24.0222 + [C3] [C3] 0 36.0333 36.0333 + [13C1] [13C1] 0 12.0111 12.0111 + [13C2] [13C2] 0 24.0222 24.0222 + [13C3] [13C3] 0 36.0333 36.0333 +SOLUTION_SPECIES + [C1] = [C1] + log_k 0 + [C2] = [C2] + log_k 0 + [C3] = [C3] + log_k 0 + [13C1] = [13C1] + log_k 0 + [13C2] = [13C2] + log_k 0 + [13C3] = [13C3] + log_k 0 +ISOTOPES +[C1] + -isotope [13C1] permil 0.0111802 +[C2] + -isotope [13C2] permil 0.0111802 +[C3] + -isotope [13C3] permil 0.0111802 + +ISOTOPE_RATIOS + R(13C)_C1(aq) [13C1] + R(13C)_C2(aq) [13C2] + R(13C)_C3(aq) [13C3] +CALCULATE_VALUES +R(13C)_C1(aq) + -start +10 ratio = -9999.999 +20 if (TOT("[C1]") <= 0) THEN GOTO 100 +30 total_13C1 = TOT("[13C1]") +40 total_C1 = TOT("[C1]") +50 ratio = total_13C1/total_C1 +100 save ratio +-end +R(13C)_C2(aq) + -start +10 ratio = -9999.999 +20 if (TOT("[C2]") <= 0) THEN GOTO 100 +30 total_13C2 = TOT("[13C2]") +40 total_C2 = TOT("[C2]") +50 ratio = total_13C2/total_C2 +100 save ratio +-end +R(13C)_C3(aq) + -start +10 ratio = -9999.999 +20 if (TOT("[C3]") <= 0) THEN GOTO 100 +30 total_13C3 = TOT("[13C3]") +40 total_C3 = TOT("[C3]") +50 ratio = total_13C3/total_C3 +100 save ratio + -end +END +SOLUTION +[C1] 1 +[13C1] 0 permil +[C2] 1 +[13C2] 10 permil +[C3] 1 +[13C3] 20 permil +END +RUN_CELLS +-cell 1 +END diff --git a/mytest/MethEthPropIsotopes.out b/mytest/MethEthPropIsotopes.out new file mode 100644 index 000000000..e1ede9e01 --- /dev/null +++ b/mytest/MethEthPropIsotopes.out @@ -0,0 +1,295 @@ + Input file: MethEthPropIsotopes + Output file: MethEthPropIsotopes.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 MethEthPropIsotopes_101.sel + USER_PUNCH 101 + headings Mu SC + start + 10 PUNCH STR_F$(MU, 20, 12) + 20 PUNCH STR_F$(SC, 20, 10) + end + SOLUTION_MASTER_SPECIES + [C1] [C1] 0 12.0111 12.0111 + [C2] [C2] 0 24.0222 24.0222 + [C3] [C3] 0 36.0333 36.0333 + [13C1] [13C1] 0 12.0111 12.0111 + [13C2] [13C2] 0 24.0222 24.0222 + [13C3] [13C3] 0 36.0333 36.0333 + SOLUTION_SPECIES + [C1] = [C1] + log_k 0 + [C2] = [C2] + log_k 0 + [C3] = [C3] + log_k 0 + [13C1] = [13C1] + log_k 0 + [13C2] = [13C2] + log_k 0 + [13C3] = [13C3] + log_k 0 + ISOTOPES + [C1] + isotope [13C1] permil 0.0111802 + [C2] + isotope [13C2] permil 0.0111802 + [C3] + isotope [13C3] permil 0.0111802 + ISOTOPE_RATIOS + R(13C)_C1(aq) [13C1] + R(13C)_C2(aq) [13C2] + R(13C)_C3(aq) [13C3] + CALCULATE_VALUES + R(13C)_C1(aq) + start + 10 ratio = -9999.999 + 20 if (TOT("[C1]") <= 0) THEN GOTO 100 + 30 total_13C1 = TOT("[13C1]") + 40 total_C1 = TOT("[C1]") + 50 ratio = total_13C1/total_C1 + 100 save ratio + end + R(13C)_C2(aq) + start + 10 ratio = -9999.999 + 20 if (TOT("[C2]") <= 0) THEN GOTO 100 + 30 total_13C2 = TOT("[13C2]") + 40 total_C2 = TOT("[C2]") + 50 ratio = total_13C2/total_C2 + 100 save ratio + end + R(13C)_C3(aq) + start + 10 ratio = -9999.999 + 20 if (TOT("[C3]") <= 0) THEN GOTO 100 + 30 total_13C3 = TOT("[13C3]") + 40 total_C3 = TOT("[C3]") + 50 ratio = total_13C3/total_C3 + 100 save ratio + end + END +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + SOLUTION + [C1] 1 + [13C1] 0 permil + [C2] 1 + [13C2] 10 permil + [C3] 1 + [13C3] 20 permil + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------------Isotopes------------------------------------ + + Isotope Molality Moles Ratio Units + + [C1] 9.88943e-04 9.88943e-04 + [13C1] 1.10566e-05 1.10566e-05 0.00000e+00 permil + + [C2] 9.88834e-04 9.88834e-04 + [13C2] 1.11659e-05 1.11659e-05 1.00000e+01 permil + + [C3] 9.88725e-04 9.88725e-04 + [13C3] 1.12752e-05 1.12752e-05 2.00000e+01 permil + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [C1] 1.000e-03 1.000e-03 + [C2] 1.000e-03 1.000e-03 + [C3] 1.000e-03 1.000e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99711 + Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89002 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.006e-07 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.211e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.211e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 + Iterations = 2 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.012e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14 + H+ 1.000e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +H(0) 1.416e-25 + H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 +[C1] 1.000e-03 + [C1] 1.000e-03 1.000e-03 -3.000 -3.000 0.000 (0) +[C2] 1.000e-03 + [C2] 1.000e-03 1.000e-03 -3.000 -3.000 0.000 (0) +[C3] 1.000e-03 + [C3] 1.000e-03 1.000e-03 -3.000 -3.000 0.000 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -39.19 -42.08 -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 3. +------------------------------------ + + RUN_CELLS + -cell 1 + END +-------------------------- +Beginning of run as cells. +-------------------------- + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(13C) C1(aq) 1.11802e-02 -5.4734e-11 permil + R(13C) C2(aq) 1.12920e-02 10 permil + R(13C) C3(aq) 1.14038e-02 20 permil + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + [13C1] 1.106e-05 1.106e-05 + [13C2] 1.117e-05 1.117e-05 + [13C3] 1.128e-05 1.128e-05 + [C1] 9.889e-04 9.889e-04 + [C2] 9.888e-04 9.888e-04 + [C3] 9.887e-04 9.887e-04 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 11.583 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99711 + Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89002 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.006e-07 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.211e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.211e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 + Iterations = 8 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.012e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14 + H+ 1.000e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.316 -40.316 0.000 28.61 +O(0) 3.569e-12 + O2 1.784e-12 1.784e-12 -11.748 -11.748 0.000 30.40 +[13C1] 1.106e-05 + [13C1] 1.106e-05 1.106e-05 -4.956 -4.956 0.000 (0) +[13C2] 1.117e-05 + [13C2] 1.117e-05 1.117e-05 -4.952 -4.952 0.000 (0) +[13C3] 1.128e-05 + [13C3] 1.128e-05 1.128e-05 -4.948 -4.948 0.000 (0) +[C1] 9.889e-04 + [C1] 9.889e-04 9.889e-04 -3.005 -3.005 0.000 (0) +[C2] 9.888e-04 + [C2] 9.888e-04 9.888e-04 -3.005 -3.005 0.000 (0) +[C3] 9.887e-04 + [C3] 9.887e-04 9.887e-04 -3.005 -3.005 0.000 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -37.21 -40.32 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -8.86 -11.75 -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 4. +------------------------------------ + diff --git a/mytest/MethEthPropIsotopes_101.sel b/mytest/MethEthPropIsotopes_101.sel new file mode 100644 index 000000000..62ea65101 --- /dev/null +++ b/mytest/MethEthPropIsotopes_101.sel @@ -0,0 +1,3 @@ + Mu SC + 0.000000100643 0.0546903847 + 0.000000100643 0.0546903847 From b0ee79661f2839a138a164b68b3ea7adb58e8e3a Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Fri, 24 May 2024 02:02:32 -0600 Subject: [PATCH 5/5] fixed Br- in phreeqc_rates.dat --- database/phreeqc_rates.dat | 240 ++++++++++++++++++------------------- 1 file changed, 120 insertions(+), 120 deletions(-) diff --git a/database/phreeqc_rates.dat b/database/phreeqc_rates.dat index 96df4d413..d11dd8707 100644 --- a/database/phreeqc_rates.dat +++ b/database/phreeqc_rates.dat @@ -1,6 +1,6 @@ -# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc_rates.dat, 16/05/2024 09:28, 3160 lines, 110660 bytes, md5=d5a6c0cc3a36342ad14ea953f26a23ec -# Created 17 May 2024 14:30:43 -# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "phreeqc_rates.dat" +# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc_rates.dat, 24/05/2024 01:41, 3147 lines, 110328 bytes, md5=7fc916311a573d0ad7ce880f996a9bbf +# Created 24 May 2024 01:58:45 +# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts phreeqc_rates.dat # PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Augmented with kinetic rates for minerals from compilations. Based on: # diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. @@ -62,7 +62,7 @@ Oxg Oxg 0 Oxg 32 # O2 gas Mtg Mtg 0 Mtg 16.032 # CH4 gas Sg H2Sg 0 H2Sg 32.064 # H2S gas Ntg Ntg 0 Ntg 28.0134 # N2 gas - + SOLUTION_SPECIES H+ = H+ -gamma 9 0 @@ -177,7 +177,7 @@ Br- = Br- -gamma 3 0 -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82 - -dw 2.01e-9 139 2.94 0 1.304 + -dw 2.09e-9 208 3.5 0 0.5737 Zn+2 = Zn+2 -gamma 5 0 -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 @@ -1575,27 +1575,27 @@ SURFACE_SPECIES Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69 MEAN_GAMMAS -CaCl2 Ca+2 1 Cl- 2 -CaSO4 Ca+2 1 SO4-2 1 -CaCO3 Ca+2 1 CO3-2 1 -Ca(OH)2 Ca+2 1 OH- 2 -MgCl2 Mg+2 1 Cl- 2 -MgSO4 Mg+2 1 SO4-2 1 -MgCO3 Mg+2 1 CO3-2 1 -Mg(OH)2 Mg+2 1 OH- 2 -NaCl Na+ 1 Cl- 1 -Na2SO4 Na+ 2 SO4-2 1 -NaHCO3 Na+ 1 HCO3- 1 -Na2CO3 Na+ 2 CO3-2 1 -NaOH Na+ 1 OH- 1 -KCl K+ 1 Cl- 1 -K2SO4 K+ 2 SO4-2 1 -HCO3 K+ 1 HCO3- 1 -K2CO3 K+ 2 CO3-2 1 -KOH K+ 1 OH- 1 -HCl H+ 1 Cl- 1 -H2SO4 H+ 2 SO4-2 1 -HBr H+ 1 Br- 1 +CaCl2 Ca+2 1 Cl- 2 +CaSO4 Ca+2 1 SO4-2 1 +CaCO3 Ca+2 1 CO3-2 1 +Ca(OH)2 Ca+2 1 OH- 2 +MgCl2 Mg+2 1 Cl- 2 +MgSO4 Mg+2 1 SO4-2 1 +MgCO3 Mg+2 1 CO3-2 1 +Mg(OH)2 Mg+2 1 OH- 2 +NaCl Na+ 1 Cl- 1 +Na2SO4 Na+ 2 SO4-2 1 +NaHCO3 Na+ 1 HCO3- 1 +Na2CO3 Na+ 2 CO3-2 1 +NaOH Na+ 1 OH- 1 +KCl K+ 1 Cl- 1 +K2SO4 K+ 2 SO4-2 1 +HCO3 K+ 1 HCO3- 1 +K2CO3 K+ 2 CO3-2 1 +KOH K+ 1 OH- 1 +HCl H+ 1 Cl- 1 +H2SO4 H+ 2 SO4-2 1 +HBr H+ 1 Br- 1 RATES @@ -2512,113 +2512,113 @@ RATE_PARAMETERS_PK # Acid Neutral Base # log K E n(H+) log K E log K E n(OH-) # ================================================================ -Quartz -30 0 0 -13.4 90.9 -30 0 0 # Table 4 -# -SiO2(a) -30 0 0 -12.31 76 -30 0 0 # Table 6 -Cristobalite -30 0 0 -12.31 65 -30 0 0 -# -Albite -10.16 65 0.317 -12.56 65 -15.6 66.5 -0.471 # Table 1 -Oligoclase -9.67 65 0.457 -11.84 69.8 -30 0 0 # Table 13 -Andesine -8.88 53.5 0.541 -11.47 57.4 -30 0 0 -Labradorite -7.87 42.1 0.626 -10.91 45.2 -30 0 0 -Bytownite -5.85 29.3 1.018 -9.82 31.5 -30 0 0 -Anorthite -3.5 16.6 1.411 -9.12 17.8 -30 0 0 -# -K-feldspar -10.06 51.7 0.5 -12.41 38 -21.2 94.1 -0.823 # Table 14 -# -Nepheline -2.73 62.9 1.13 -8.56 65.4 -10.76 37.8 -0.2 # Table 18 -Leucite -6 132.2 0.7 -9.2 75.5 -10.66 56.6 -0.2 -# -Forsterite -6.85 67.2 0.47 -10.64 79 -30 0 0 # Table 23 -Fayalite -4.8 94.4 0 -12.8 94.4 -30 0 0 -Almandine -5.2 94.4 1 -10.7 103.8 -13.71 37.8 -0.35 -Grossular -5.1 85 1 -10.7 103.8 -30 0 0 -Andradite -5.2 94.4 1 -10.7 103.8 -30 0 0 -Kyanite -10.17 -53.9 1.268 -17.44 53.9 -30 0 0 -Staurolite -6.9 18.9 1 -12.2 56.6 -14.9 47.2 -0.3 -Epidote -10.6 71.1 0.338 -11.99 70.7 -17.33 79.1 -0.556 -Zoisite -7.5 66.1 0.5 -11.2 66.1 -30 0 0 -# -Cordierite -3.8 113.3 1 -11.2 28.3 -30 0 0 # Table 25 -Tourmaline -6.5 75.5 1 -11.2 85 -30 0 0 -# -augite -6.82 78 0.7 -11.97 78 -30 0 0 # Table 26 -bronzite -8.3 47.2 0.65 -11.7 66.1 -30 0 0 -diopside -6.36 96.1 0.71 -11.11 40.6 -30 0 0 -enstatite -9.02 80 0.6 -12.72 80 -30 0 0 -jadeite -6 132.2 0.7 -9.5 94.4 -30 0 0 -spodumene -4.6 94.4 0.7 -9.3 66.1 -30 0 0 -wollastonite -5.37 54.7 0.4 -8.88 54.7 -30 0 0 -# -anthophyllite -11.94 51 0.44 -14.24 51 -30 0 0 # Table 27 -glaucophane -5.6 85 0.7 -10.1 94.4 -30 0 0 -hornblende -7 75.5 0.6 -10.3 94.4 -30 0 0 -riebeckite -7.7 56.6 0.7 -12.2 47.2 -30 0 0 -tremolite -8.4 18.9 0.7 -10.6 94.4 -30 0 0 -# -biotite -9.84 22 0.525 -12.55 22 -30 0 0 # Table 28 -glauconite -4.8 85 0.7 -9.1 85 -30 0 0 -muscovite -11.85 22 0.37 -13.55 22 -14.55 22 -0.22 -muscovite -30 0 0 -13 22 -30 0 0 -paragonite -30 0 0 -13 22 -30 0 0 -phlogopite -30 0 0 -12.4 29 -30 0 0 -pyrophyllite -30 0 0 -12.4 29 -30 0 0 -# -kaolinite -11.31 65.9 0.777 -13.18 22.2 -17.05 17.9 -0.472 # Table 29 -montmorillonite -12.71 48 0.22 -14.41 48 -14.41 48 -0.13 # Montmorillonite, K0.318(Si3.975Al0.025)(Al1.509Fe0.205Mg0.283)(OH)2. -smectite -10.98 23.6 0.34 -12.78 35 -16.52 58.9 -0.4 # Smectite, K0.04Ca0.5(Al2.8Fe0.53Mg0.7)(Si7.65Al0.35)O20(OH)4. -# -lizardite -5.7 75.5 0.8 -12.4 56.6 -30 0 0 # Table 30 -chrysotile -30 0 0 -12 73.5 -13.58 73.5 -0.23 -chlorite(14A) -11.11 88 0.5 -12.52 88 -30 0 0 -talc -30 0 0 -12 42 -30 0 0 -prehnite -10.66 80.5 0.256 -13.16 93.4 -14.86 93.4 -0.2 -# -goethite -30 0 0 -7.94 86.5 -30 0 0 # Table 31 -hematite -9.39 66.2 1 -14.6 66.2 -30 0 0 -magnetite -8.59 18.6 0.279 -10.78 18.6 -30 0 0 -ilmenite -8.35 37.9 0.421 -11.16 37.9 -30 0 0 -uraninite -30 0 0 -7.98 32 -30 0 0 -# -brucite -4.73 59 0.5 -8.24 42 -30 0 0 # Table 32 -gibbsite -7.65 47.5 0.992 -11.5 61.2 -16.65 80.1 -0.784 -diaspore -30 0 0 -13.33 47.5 -23.6 47.5 -1.503 -# -anglesite -5.58 31.3 0.298 -6.5 31.3 -30 0 0 # Table 34 -anhydrite -30 0 0 -3.19 14.3 -30 0 0 -gypsum -30 0 0 -2.79 0 -30 0 0 -barite -6.9 30.8 0.22 -7.9 30.8 -30 0 0 -celestite -5.66 23.8 0.109 -30 0 -30 0 0 -# -hydroxyapatite -4.29 250 0.171 -6 250 -30 0 0 # Table 36 -fluorapatite -3.73 250 0.613 -8 250 -30 0 0 -# -halite -30 0 0 -0.21 7.4 -30 0 0 # Table 37 -fluorite -7.14 73 1 -13.79 73 -30 0 0 +Quartz -30 0 0 -13.4 90.9 -30 0 0 # Table 4 +# +SiO2(a) -30 0 0 -12.31 76 -30 0 0 # Table 6 +Cristobalite -30 0 0 -12.31 65 -30 0 0 +# +Albite -10.16 65 0.317 -12.56 65 -15.6 66.5 -0.471 # Table 1 +Oligoclase -9.67 65 0.457 -11.84 69.8 -30 0 0 # Table 13 +Andesine -8.88 53.5 0.541 -11.47 57.4 -30 0 0 +Labradorite -7.87 42.1 0.626 -10.91 45.2 -30 0 0 +Bytownite -5.85 29.3 1.018 -9.82 31.5 -30 0 0 +Anorthite -3.5 16.6 1.411 -9.12 17.8 -30 0 0 +# +K-feldspar -10.06 51.7 0.5 -12.41 38 -21.2 94.1 -0.823 # Table 14 +# +Nepheline -2.73 62.9 1.13 -8.56 65.4 -10.76 37.8 -0.2 # Table 18 +Leucite -6 132.2 0.7 -9.2 75.5 -10.66 56.6 -0.2 +# +Forsterite -6.85 67.2 0.47 -10.64 79 -30 0 0 # Table 23 +Fayalite -4.8 94.4 0 -12.8 94.4 -30 0 0 +Almandine -5.2 94.4 1 -10.7 103.8 -13.71 37.8 -0.35 +Grossular -5.1 85 1 -10.7 103.8 -30 0 0 +Andradite -5.2 94.4 1 -10.7 103.8 -30 0 0 +Kyanite -10.17 -53.9 1.268 -17.44 53.9 -30 0 0 +Staurolite -6.9 18.9 1 -12.2 56.6 -14.9 47.2 -0.3 +Epidote -10.6 71.1 0.338 -11.99 70.7 -17.33 79.1 -0.556 +Zoisite -7.5 66.1 0.5 -11.2 66.1 -30 0 0 +# +Cordierite -3.8 113.3 1 -11.2 28.3 -30 0 0 # Table 25 +Tourmaline -6.5 75.5 1 -11.2 85 -30 0 0 +# +augite -6.82 78 0.7 -11.97 78 -30 0 0 # Table 26 +bronzite -8.3 47.2 0.65 -11.7 66.1 -30 0 0 +diopside -6.36 96.1 0.71 -11.11 40.6 -30 0 0 +enstatite -9.02 80 0.6 -12.72 80 -30 0 0 +jadeite -6 132.2 0.7 -9.5 94.4 -30 0 0 +spodumene -4.6 94.4 0.7 -9.3 66.1 -30 0 0 +wollastonite -5.37 54.7 0.4 -8.88 54.7 -30 0 0 +# +anthophyllite -11.94 51 0.44 -14.24 51 -30 0 0 # Table 27 +glaucophane -5.6 85 0.7 -10.1 94.4 -30 0 0 +hornblende -7 75.5 0.6 -10.3 94.4 -30 0 0 +riebeckite -7.7 56.6 0.7 -12.2 47.2 -30 0 0 +tremolite -8.4 18.9 0.7 -10.6 94.4 -30 0 0 +# +biotite -9.84 22 0.525 -12.55 22 -30 0 0 # Table 28 +glauconite -4.8 85 0.7 -9.1 85 -30 0 0 +muscovite -11.85 22 0.37 -13.55 22 -14.55 22 -0.22 +muscovite -30 0 0 -13 22 -30 0 0 +paragonite -30 0 0 -13 22 -30 0 0 +phlogopite -30 0 0 -12.4 29 -30 0 0 +pyrophyllite -30 0 0 -12.4 29 -30 0 0 +# +kaolinite -11.31 65.9 0.777 -13.18 22.2 -17.05 17.9 -0.472 # Table 29 +montmorillonite -12.71 48 0.22 -14.41 48 -14.41 48 -0.13 # Montmorillonite, K0.318(Si3.975Al0.025)(Al1.509Fe0.205Mg0.283)(OH)2. +smectite -10.98 23.6 0.34 -12.78 35 -16.52 58.9 -0.4 # Smectite, K0.04Ca0.5(Al2.8Fe0.53Mg0.7)(Si7.65Al0.35)O20(OH)4. +# +lizardite -5.7 75.5 0.8 -12.4 56.6 -30 0 0 # Table 30 +chrysotile -30 0 0 -12 73.5 -13.58 73.5 -0.23 +chlorite(14A) -11.11 88 0.5 -12.52 88 -30 0 0 +talc -30 0 0 -12 42 -30 0 0 +prehnite -10.66 80.5 0.256 -13.16 93.4 -14.86 93.4 -0.2 +# +goethite -30 0 0 -7.94 86.5 -30 0 0 # Table 31 +hematite -9.39 66.2 1 -14.6 66.2 -30 0 0 +magnetite -8.59 18.6 0.279 -10.78 18.6 -30 0 0 +ilmenite -8.35 37.9 0.421 -11.16 37.9 -30 0 0 +uraninite -30 0 0 -7.98 32 -30 0 0 +# +brucite -4.73 59 0.5 -8.24 42 -30 0 0 # Table 32 +gibbsite -7.65 47.5 0.992 -11.5 61.2 -16.65 80.1 -0.784 +diaspore -30 0 0 -13.33 47.5 -23.6 47.5 -1.503 +# +anglesite -5.58 31.3 0.298 -6.5 31.3 -30 0 0 # Table 34 +anhydrite -30 0 0 -3.19 14.3 -30 0 0 +gypsum -30 0 0 -2.79 0 -30 0 0 +barite -6.9 30.8 0.22 -7.9 30.8 -30 0 0 +celestite -5.66 23.8 0.109 -30 0 -30 0 0 +# +hydroxyapatite -4.29 250 0.171 -6 250 -30 0 0 # Table 36 +fluorapatite -3.73 250 0.613 -8 250 -30 0 0 +# +halite -30 0 0 -0.21 7.4 -30 0 0 # Table 37 +fluorite -7.14 73 1 -13.79 73 -30 0 0 # # Acid Neutral P_CO2 # log K E n(H+) log K E log K E n(P_CO2) Table # ================================================================================ -calcite -0.3 14.4 1 -5.81 23.5 -3.48 35.4 1 33 # specify Table number for P_CO2^n(P_CO2) -dawsonite -30 0 0 -7 62.8 -30 0 0 33 -dolomite(d) -3.19 36.1 0.5 -7.53 52.2 -5.11 34.8 0.5 33 -dolomite -3.76 56.7 0.5 -8.6 95.3 -5.37 45.7 0.5 33 -magnesite -6.38 14.4 1 -9.34 23.5 -5.22 62.8 1 33 +calcite -0.3 14.4 1 -5.81 23.5 -3.48 35.4 1 33 # specify Table number for P_CO2^n(P_CO2) +dawsonite -30 0 0 -7 62.8 -30 0 0 33 +dolomite(d) -3.19 36.1 0.5 -7.53 52.2 -5.11 34.8 0.5 33 +dolomite -3.76 56.7 0.5 -8.6 95.3 -5.37 45.7 0.5 33 +magnesite -6.38 14.4 1 -9.34 23.5 -5.22 62.8 1 33 # # Acid and Fe+3 Neutral and O2 Base # log K E n(H+) n(Fe+3) log K E n(O2) log K E n(OH-) Table # ========================================================================================= -pyrite -7.52 56.9 -0.5 0.5 -4.55 56.9 0.5 -30 0 0 35 # specify Table number for Fe+3 and O2 -pyrrhotite(Mc) -8.04 50.8 -0.597 0.355 -30 0 0 -30 0 0 35 -pyrrhotite(Hx) -6.79 63 -0.09 0.356 -30 0 0 -30 0 0 35 -As2S3(a) -30 0 0 0 -9.83 8.7 0.18 -17.39 8.7 -1.208 35 +pyrite -7.52 56.9 -0.5 0.5 -4.55 56.9 0.5 -30 0 0 35 # specify Table number for Fe+3 and O2 +pyrrhotite(Mc) -8.04 50.8 -0.597 0.355 -30 0 0 -30 0 0 35 +pyrrhotite(Hx) -6.79 63 -0.09 0.356 -30 0 0 -30 0 0 35 +As2S3(a) -30 0 0 0 -9.83 8.7 0.18 -17.39 8.7 -1.208 35 RATE_PARAMETERS_SVD # Table 4: E's Table 3: H+-reaction H2O-reaction CO2-reaction Organic_acids OH--reaction Table 5 # H+ H2O CO2 Organic acids OH- pkH nH yAl CAl xBC CBC pkH2O yAl CAl xBC CBC zSi CSi pkCO2 nCO2 pkOrg nOrg COrg pkOH- wOH- yAl CAl xBC CBC zSi CSi # Num Mineral Formula # ================================================================================================================================================================================================================================================================================================= -Albite 3350 2500 1680 1200 3100 14.6 0.5 0.4 0.4 0.4 0.5 16.8 0.15 4 0.15 200 3 900 16.05 0.6 14.7 0.5 5 15.4 0.3 0.1 12 0.5 5 3 900 # 1.6 Albite NaAlSi3O8 -Quartz 3890 0 2200 2000 3320 18.4 0.3 0.3 5 0 500 17.8 0 5 0 5000 4 900 18 0.5 16.3 0.5 5 14.1 0.3 0.4 200 0 5000 1 900 # 8.3 Quartz SiO2 +Albite 3350 2500 1680 1200 3100 14.6 0.5 0.4 0.4 0.4 0.5 16.8 0.15 4 0.15 200 3 900 16.05 0.6 14.7 0.5 5 15.4 0.3 0.1 12 0.5 5 3 900 # 1.6 Albite NaAlSi3O8 +Quartz 3890 0 2200 2000 3320 18.4 0.3 0.3 5 0 500 17.8 0 5 0 5000 4 900 18 0.5 16.3 0.5 5 14.1 0.3 0.4 200 0 5000 1 900 # 8.3 Quartz SiO2 RATE_PARAMETERS_HERMANSKA