From 1d90aea0cb5a878cf887121fe65a312680646c7b Mon Sep 17 00:00:00 2001 From: Darth Vader Date: Thu, 14 Nov 2024 01:42:27 +0000 Subject: [PATCH] Squashed 'examples/' changes from 4a6ad41a..48e4f323 48e4f323 [phreeqc3] Updated outputs for 3.8.4 ae35abae fixed ex22 for graphing. Updated RELEASE.TXT 6dbd4864 Tony's changes to example 22 git-subtree-dir: examples git-subtree-split: 48e4f3231506cb50a96f0064e3ce6fb2e52565ea --- CMakeLists.txt | 14 + co2.dat | 84 + co2_VP.dat | 140 + ex1.out | 1 + ex10.out | 1 + ex11.out | 1 + ex12.out | 1 + ex12a.out | 1 + ex13a.out | 1 + ex13ac.out | 1 + ex13b.out | 1 + ex13c.out | 1 + ex14.out | 1 + ex16.out | 1 + ex17.out | 9 +- ex17b.out | 97 +- ex18.out | 1 + ex19.out | 1 + ex19b.out | 1 + ex2.out | 1 + ex21.out | 1 + ex22 | 57 +- ex22.out | 10865 +++++++++++++++++++++++++++++++---------------- ex2b.out | 1 + ex3.out | 1 + ex4.out | 1 + ex5.out | 1 + ex6.out | 1 + ex7.out | 1 + ex8.out | 3 +- ex9.out | 1 + 31 files changed, 7459 insertions(+), 3833 deletions(-) create mode 100644 co2.dat create mode 100644 co2_VP.dat diff --git a/CMakeLists.txt b/CMakeLists.txt index ac885a5a3..4da5d523e 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -1,7 +1,9 @@ cmake_minimum_required (VERSION 3.9) SET(phreeqc_EXAMPLES +co2.dat co2.tsv +co2_VP.dat ex1 ex2 ex2b @@ -112,6 +114,18 @@ configure_file ( "co2.tsv" ) +# co2.dat +configure_file ( + "co2.dat" + "co2.dat" + ) + +# co2_VP.dat +configure_file ( + "co2_VP.dat" + "co2_VP.dat" + ) + # # run examples for testing # diff --git a/co2.dat b/co2.dat new file mode 100644 index 000000000..42eb366ce --- /dev/null +++ b/co2.dat @@ -0,0 +1,84 @@ +P 25.oC 50.oC 75.oC 100oC +10.7 0.3000 +26.3 0.7068 +35.8 0.9356 +50.1 1.2051 +50.1 1.2203 +75.2 1.3932 +100.2 1.4186 +101.4 1.4339 +136.0 1.4695 +150.4 1.4695 +151.6 1.4898 +176.6 1.5254 +200.5 1.5203 +202.9 1.5610 +249.4 1.5763 +299.5 1.6220 +399.8 1.7237 +9.5 0.1831 +25.3 0.433 +40.5 0.612 +50.6 0.771 +50.7 0.769 +60.6 0.908 +68.2 0.932 +70.8 0.994 +75.3 0.989 +76.0 1.005 +80.8 1.075 +87.2 0.999 +90.9 1.133 +100.9 1.162 +101 1.176 +101.3 1.180 +101.3 1.143 +101.3 1.121 +111.0 1.191 +121.0 1.214 +122.1 1.188 +126.7 1.194 +141.1 1.231 +147.5 1.257 +147.5 1.253 +152.0 1.234 +152.0 1.191 +176.8 1.285 +200 1.307 +201 1.334 +202.7 1.300 +301 1.431 +304.0 1.398 +405.3 1.485 +500 1.599 +608 1.639 +709.3 1.710 +8.4 0.0864 +25.1 0.3051 +51.3 0.5695 +75.2 0.7576 +101.4 0.9153 +150.4 1.0983 +199.3 1.1898 +201.7 1.1898 +299.5 1.3119 +399.8 1.4237 +699.3 1.6729 +3.2 0.025 +5.9 0.054 +9.1 0.088 +11.8 0.116 +14.3 0.145 +17.9 0.183 +22.8 0.231 +25.0 0.239 +50.0 0.454 +75.0 0.637 +100.0 0.788 +150.0 1.014 +197.4 1.133 +200.0 1.146 +300.0 1.317 +400.0 1.445 +493.5 1.599 +700.0 1.718 diff --git a/co2_VP.dat b/co2_VP.dat new file mode 100644 index 000000000..da032c140 --- /dev/null +++ b/co2_VP.dat @@ -0,0 +1,140 @@ +Vm 25ºC 50ºC 100ºC 150ºC +1.195 18.537 +0.955 22.572 +0.796 26.371 +0.684 29.865 +0.596 33.307 +0.528 36.494 +0.476 39.407 +0.432 42.170 +0.490 38.585 +0.324 50.489 +0.246 57.871 +0.200 62.155 +0.058 74.739 +0.053 109.870 +0.049 180.783 +0.046 308.620 +0.043 523.452 +0.040 864.844 +0.038 1325.170 +0.188 63.114 +0.186 63.247 +0.184 63.403 +0.180 63.451 +0.175 63.446 +0.163 63.450 +0.119 63.468 +0.077 63.467 +0.077 63.456 +0.062 63.474 +0.062 63.513 +0.062 63.593 +0.062 63.760 +0.062 64.151 +0.061 65.259 +0.061 65.370 +0.060 67.514 +0.190 62.946 +0.186 63.231 +0.184 63.377 +0.178 63.450 +0.114 63.462 +0.068 63.459 +0.062 63.550 +0.062 64.073 + +1.195 20.445 +0.955 25.026 +0.796 29.397 +0.684 33.475 +0.596 37.559 +0.528 41.400 +0.476 44.982 +0.324 59.524 +0.246 70.782 +0.200 79.158 +0.168 85.738 +0.146 90.682 +0.132 94.048 +0.119 97.232 +0.109 100.111 +0.109 100.118 +0.099 103.257 +0.091 106.665 +0.084 110.491 +0.078 115.297 +0.073 121.776 +0.068 130.848 +0.064 142.376 +0.064 145.229 +0.058 180.898 +0.053 245.038 +0.049 350.279 +0.046 518.686 +0.043 781.537 +0.040 1178.980 +0.038 1697.790 + +1.195 24.2483 +0.955 29.8914 +0.796 35.3693 +0.684 40.5672 +0.596 45.863 +0.528 50.959 +0.476 55.798 +0.490 54.413 +0.324 76.745 +0.246 95.130 +0.200 110.947 +0.168 125.564 +0.146 138.669 +0.132 149.054 +0.119 160.256 +0.109 171.567 +0.099 184.991 +0.091 199.951 +0.084 216.386 +0.078 235.395 +0.073 258.216 +0.068 286.180 +0.064 317.264 +0.064 324.641 +0.058 403.553 +0.053 522.315 +0.049 691.824 +0.043 1289.390 +0.040 1792.290 +0.038 2419.970 + +1.195 28.031 +0.955 34.713 +0.796 41.266 +0.684 47.547 +0.596 54.026 +0.528 60.318 +0.476 66.370 +0.490 64.628 +0.324 93.426 +0.246 111.587 +0.200 141.534 +0.168 164.001 +0.146 185.206 +0.132 202.746 +0.119 222.250 +0.109 242.450 +0.109 242.478 +0.099 266.859 +0.091 294.204 +0.084 324.034 +0.078 357.992 +0.073 397.723 +0.068 444.846 +0.064 495.431 +0.064 507.212 +0.058 628.422 +0.053 799.215 +0.049 1030.05 +0.043 1782.41 +0.040 2384.27 +0.038 3117.01 diff --git a/ex1.out b/ex1.out index 62b2a3264..5fba5bd60 100644 --- a/ex1.out +++ b/ex1.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES diff --git a/ex10.out b/ex10.out index 5a0f521dc..0734f3a02 100644 --- a/ex10.out +++ b/ex10.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES diff --git a/ex11.out b/ex11.out index 47df60a7c..cdb77f308 100644 --- a/ex11.out +++ b/ex11.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES diff --git a/ex12.out b/ex12.out index 3ce78bc97..9058b8640 100644 --- a/ex12.out +++ b/ex12.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES diff --git a/ex12a.out b/ex12a.out index f8fc81e77..b66ac9d5f 100644 --- a/ex12a.out +++ b/ex12a.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES diff --git a/ex13a.out b/ex13a.out index b4c072b21..466f1b4d4 100644 --- a/ex13a.out +++ b/ex13a.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES diff --git a/ex13ac.out b/ex13ac.out index a83605a01..270f50d01 100644 --- a/ex13ac.out +++ b/ex13ac.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES diff --git a/ex13b.out b/ex13b.out index d91b1ae38..f344d1338 100644 --- a/ex13b.out +++ b/ex13b.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES diff --git a/ex13c.out b/ex13c.out index 815ca21b6..133a732aa 100644 --- a/ex13c.out +++ b/ex13c.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES diff --git a/ex14.out b/ex14.out index fc3343abf..7880b9ae5 100644 --- a/ex14.out +++ b/ex14.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES diff --git a/ex16.out b/ex16.out index 996b5b976..be43be0f5 100644 --- a/ex16.out +++ b/ex16.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES diff --git a/ex17.out b/ex17.out index 261b75349..144f5053b 100644 --- a/ex17.out +++ b/ex17.out @@ -10,6 +10,7 @@ Reading data base. SOLUTION_SPECIES PHASES PITZER + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES @@ -91,10 +92,10 @@ Initial solution 1. Black Sea water pH = 8.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 29777 + Specific Conductance (µS/cm, 25°C) = 29778 Density (g/cm³) = 1.01091 Volume (L) = 1.00789 - Viscosity (mPa s) = 0.92658 + Viscosity (mPa s) = 0.92655 Activity of water = 0.990 Ionic strength (mol/kgw) = 3.751e-01 Mass of water (kg) = 1.000e+00 @@ -213,10 +214,10 @@ Initial solution 2. Composition during halite precipitation pH = 5.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 150248 + Specific Conductance (µS/cm, 25°C) = 150307 Density (g/cm³) = 1.27237 Volume (L) = 1.13163 - Viscosity (mPa s) = 3.75438 + Viscosity (mPa s) = 3.75254 Activity of water = 0.678 Ionic strength (mol/kgw) = 1.111e+01 Mass of water (kg) = 1.000e+00 diff --git a/ex17b.out b/ex17b.out index af74a5b15..54395b154 100644 --- a/ex17b.out +++ b/ex17b.out @@ -10,6 +10,7 @@ Reading data base. SOLUTION_SPECIES PHASES PITZER + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES @@ -93,10 +94,10 @@ Initial solution 1. Black Sea water pH = 8.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 29777 + Specific Conductance (µS/cm, 25°C) = 29778 Density (g/cm³) = 1.01091 Volume (L) = 1.00789 - Viscosity (mPa s) = 0.92658 + Viscosity (mPa s) = 0.92655 Activity of water = 0.990 Ionic strength (mol/kgw) = 3.751e-01 Mass of water (kg) = 1.000e+00 @@ -256,10 +257,10 @@ Polyhalite -9.73 -23.47 -13.74 0.000e+00 0 0.000e+00 pH = 8.000 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 29777 + Specific Conductance (µS/cm, 25°C) = 29778 Density (g/cm³) = 1.01091 Volume (L) = 1.00789 - Viscosity (mPa s) = 0.92658 + Viscosity (mPa s) = 0.92655 Activity of water = 0.990 Ionic strength (mol/kgw) = 3.751e-01 Mass of water (kg) = 1.000e+00 @@ -415,10 +416,10 @@ Polyhalite -7.26 -21.00 -13.74 0.000e+00 0 0.000e+00 pH = 7.848 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 73063 + Specific Conductance (µS/cm, 25°C) = 73067 Density (g/cm³) = 1.03527 Volume (L) = 0.35767 - Viscosity (mPa s) = 0.99372 + Viscosity (mPa s) = 0.99366 Activity of water = 0.972 Ionic strength (mol/kgw) = 1.065e+00 Mass of water (kg) = 3.514e-01 @@ -574,10 +575,10 @@ Polyhalite -6.70 -20.44 -13.74 0.000e+00 0 0.000e+00 pH = 7.793 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 88035 + Specific Conductance (µS/cm, 25°C) = 88040 Density (g/cm³) = 1.04464 Volume (L) = 0.28547 - Viscosity (mPa s) = 1.02215 + Viscosity (mPa s) = 1.02207 Activity of water = 0.965 Ionic strength (mol/kgw) = 1.340e+00 Mass of water (kg) = 2.794e-01 @@ -733,10 +734,10 @@ Polyhalite -5.93 -19.68 -13.74 0.000e+00 0 0.000e+00 pH = 7.710 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 111017 + Specific Conductance (µS/cm, 25°C) = 111026 Density (g/cm³) = 1.06016 Volume (L) = 0.21331 - Viscosity (mPa s) = 1.07296 + Viscosity (mPa s) = 1.07286 Activity of water = 0.952 Ionic strength (mol/kgw) = 1.805e+00 Mass of water (kg) = 2.073e-01 @@ -892,10 +893,10 @@ Polyhalite -4.92 -18.67 -13.74 0.000e+00 0 0.000e+00 pH = 7.595 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 149892 + Specific Conductance (µS/cm, 25°C) = 149908 Density (g/cm³) = 1.09018 Volume (L) = 0.14120 - Viscosity (mPa s) = 1.18635 + Viscosity (mPa s) = 1.18620 Activity of water = 0.923 Ionic strength (mol/kgw) = 2.742e+00 Mass of water (kg) = 1.352e-01 @@ -1051,10 +1052,10 @@ Polyhalite -4.70 -18.44 -13.74 0.000e+00 0 0.000e+00 pH = 7.573 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 163822 + Specific Conductance (µS/cm, 25°C) = 163840 Density (g/cm³) = 1.10237 Volume (L) = 0.12317 - Viscosity (mPa s) = 1.23905 + Viscosity (mPa s) = 1.23888 Activity of water = 0.909 Ionic strength (mol/kgw) = 3.136e+00 Mass of water (kg) = 1.172e-01 @@ -1210,10 +1211,10 @@ Polyhalite -4.40 -18.15 -13.74 0.000e+00 0 0.000e+00 pH = 7.546 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 180062 + Specific Conductance (µS/cm, 25°C) = 180084 Density (g/cm³) = 1.11850 Volume (L) = 0.10515 - Viscosity (mPa s) = 1.31607 + Viscosity (mPa s) = 1.31587 Activity of water = 0.890 Ionic strength (mol/kgw) = 3.673e+00 Mass of water (kg) = 9.912e-02 @@ -1369,10 +1370,10 @@ Polyhalite -4.00 -17.74 -13.74 0.000e+00 0 0.000e+00 pH = 7.508 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 198454 + Specific Conductance (µS/cm, 25°C) = 198480 Density (g/cm³) = 1.14090 Volume (L) = 0.08716 - Viscosity (mPa s) = 1.43886 + Viscosity (mPa s) = 1.43861 Activity of water = 0.861 Ionic strength (mol/kgw) = 4.446e+00 Mass of water (kg) = 8.107e-02 @@ -1528,10 +1529,10 @@ Polyhalite -3.38 -17.12 -13.74 0.000e+00 0 0.000e+00 pH = 7.454 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 217024 + Specific Conductance (µS/cm, 25°C) = 217055 Density (g/cm³) = 1.17419 Volume (L) = 0.06922 - Viscosity (mPa s) = 1.66307 + Viscosity (mPa s) = 1.66275 Activity of water = 0.811 Ionic strength (mol/kgw) = 5.663e+00 Mass of water (kg) = 6.302e-02 @@ -1687,10 +1688,10 @@ Polyhalite -2.55 -16.29 -13.74 0.000e+00 0 0.000e+00 pH = 7.359 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 226248 + Specific Conductance (µS/cm, 25°C) = 226285 Density (g/cm³) = 1.21418 Volume (L) = 0.05088 - Viscosity (mPa s) = 2.03087 + Viscosity (mPa s) = 2.03044 Activity of water = 0.739 Ionic strength (mol/kgw) = 7.301e+00 Mass of water (kg) = 4.504e-02 @@ -1846,10 +1847,10 @@ Polyhalite -1.68 -15.43 -13.74 0.000e+00 0 0.000e+00 pH = 7.364 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 214242 + Specific Conductance (µS/cm, 25°C) = 214294 Density (g/cm³) = 1.21997 Volume (L) = 0.03050 - Viscosity (mPa s) = 2.19817 + Viscosity (mPa s) = 2.19748 Activity of water = 0.729 Ionic strength (mol/kgw) = 7.901e+00 Mass of water (kg) = 2.709e-02 @@ -2005,10 +2006,10 @@ Polyhalite -1.34 -15.08 -13.74 0.000e+00 0 0.000e+00 pH = 7.367 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 207916 + Specific Conductance (µS/cm, 25°C) = 207974 Density (g/cm³) = 1.22336 Volume (L) = 0.02541 - Viscosity (mPa s) = 2.30055 + Viscosity (mPa s) = 2.29973 Activity of water = 0.724 Ionic strength (mol/kgw) = 8.219e+00 Mass of water (kg) = 2.260e-02 @@ -2164,10 +2165,10 @@ Polyhalite -0.87 -14.62 -13.74 0.000e+00 0 0.000e+00 pH = 7.371 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 197853 + Specific Conductance (µS/cm, 25°C) = 197917 Density (g/cm³) = 1.22919 Volume (L) = 0.02033 - Viscosity (mPa s) = 2.48495 + Viscosity (mPa s) = 2.48392 Activity of water = 0.714 Ionic strength (mol/kgw) = 8.723e+00 Mass of water (kg) = 1.810e-02 @@ -2323,10 +2324,10 @@ Polyhalite -0.42 -14.16 -13.74 0.000e+00 0 0.000e+00 pH = 7.375 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 186206 + Specific Conductance (µS/cm, 25°C) = 186274 Density (g/cm³) = 1.23656 Volume (L) = 0.01675 - Viscosity (mPa s) = 2.73450 + Viscosity (mPa s) = 2.73323 Activity of water = 0.702 Ionic strength (mol/kgw) = 9.307e+00 Mass of water (kg) = 1.493e-02 @@ -2482,10 +2483,10 @@ Polyhalite -0.26 -14.00 -13.74 0.000e+00 0 0.000e+00 pH = 7.377 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 181677 + Specific Conductance (µS/cm, 25°C) = 181746 Density (g/cm³) = 1.23961 Volume (L) = 0.01574 - Viscosity (mPa s) = 2.84317 + Viscosity (mPa s) = 2.84181 Activity of water = 0.697 Ionic strength (mol/kgw) = 9.534e+00 Mass of water (kg) = 1.403e-02 @@ -2641,10 +2642,10 @@ Polyhalite -0.08 -13.82 -13.74 0.000e+00 0 0.000e+00 pH = 7.379 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 176353 + Specific Conductance (µS/cm, 25°C) = 176422 Density (g/cm³) = 1.24332 Volume (L) = 0.01472 - Viscosity (mPa s) = 2.98015 + Viscosity (mPa s) = 2.97868 Activity of water = 0.691 Ionic strength (mol/kgw) = 9.803e+00 Mass of water (kg) = 1.313e-02 @@ -2800,10 +2801,10 @@ Polyhalite 0.00 -13.74 -13.74 0.000e+00 2.746e-04 2.746e-04 pH = 7.379 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 170258 + Specific Conductance (µS/cm, 25°C) = 170327 Density (g/cm³) = 1.24638 Volume (L) = 0.01369 - Viscosity (mPa s) = 3.12540 + Viscosity (mPa s) = 3.12380 Activity of water = 0.686 Ionic strength (mol/kgw) = 1.005e+01 Mass of water (kg) = 1.221e-02 @@ -2959,10 +2960,10 @@ Polyhalite 0.00 -13.74 -13.74 2.746e-04 7.008e-04 4.262e-04 pH = 7.378 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 163252 + Specific Conductance (µS/cm, 25°C) = 163322 Density (g/cm³) = 1.24930 Volume (L) = 0.01264 - Viscosity (mPa s) = 3.29229 + Viscosity (mPa s) = 3.29053 Activity of water = 0.680 Ionic strength (mol/kgw) = 1.029e+01 Mass of water (kg) = 1.130e-02 @@ -3118,10 +3119,10 @@ Polyhalite 0.00 -13.74 -13.74 7.008e-04 9.425e-04 2.417e-04 pH = 7.377 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 158442 + Specific Conductance (µS/cm, 25°C) = 158512 Density (g/cm³) = 1.25155 Volume (L) = 0.01201 - Viscosity (mPa s) = 3.41850 + Viscosity (mPa s) = 3.41663 Activity of water = 0.676 Ionic strength (mol/kgw) = 1.047e+01 Mass of water (kg) = 1.075e-02 @@ -3277,10 +3278,10 @@ Polyhalite 0.00 -13.74 -13.74 9.425e-04 1.172e-03 2.296e-04 pH = 7.376 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 153077 + Specific Conductance (µS/cm, 25°C) = 153147 Density (g/cm³) = 1.25429 Volume (L) = 0.01139 - Viscosity (mPa s) = 3.57162 + Viscosity (mPa s) = 3.56962 Activity of water = 0.672 Ionic strength (mol/kgw) = 1.068e+01 Mass of water (kg) = 1.020e-02 @@ -3436,10 +3437,10 @@ Polyhalite 0.00 -13.74 -13.74 1.172e-03 1.369e-03 1.969e-04 pH = 7.378 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 147417 + Specific Conductance (µS/cm, 25°C) = 147486 Density (g/cm³) = 1.25755 Volume (L) = 0.01081 - Viscosity (mPa s) = 3.74839 + Viscosity (mPa s) = 3.74624 Activity of water = 0.667 Ionic strength (mol/kgw) = 1.091e+01 Mass of water (kg) = 9.689e-03 @@ -3595,10 +3596,10 @@ Polyhalite 0.00 -13.74 -13.74 1.369e-03 1.563e-03 1.942e-04 pH = 7.386 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 140319 + Specific Conductance (µS/cm, 25°C) = 140386 Density (g/cm³) = 1.26219 Volume (L) = 0.01020 - Viscosity (mPa s) = 3.99402 + Viscosity (mPa s) = 3.99168 Activity of water = 0.660 Ionic strength (mol/kgw) = 1.122e+01 Mass of water (kg) = 9.142e-03 @@ -3754,10 +3755,10 @@ Polyhalite 0.00 -13.74 -13.74 1.563e-03 1.740e-03 1.768e-04 pH = 7.394 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 132216 + Specific Conductance (µS/cm, 25°C) = 132282 Density (g/cm³) = 1.26804 Volume (L) = 0.00958 - Viscosity (mPa s) = 4.31212 + Viscosity (mPa s) = 4.30954 Activity of water = 0.652 Ionic strength (mol/kgw) = 1.158e+01 Mass of water (kg) = 8.595e-03 diff --git a/ex18.out b/ex18.out index 754b31a21..a049fc331 100644 --- a/ex18.out +++ b/ex18.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES diff --git a/ex19.out b/ex19.out index c2e5f3464..50db0d4f3 100644 --- a/ex19.out +++ b/ex19.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES diff --git a/ex19b.out b/ex19b.out index b006a6762..9d4101bbd 100644 --- a/ex19b.out +++ b/ex19b.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES diff --git a/ex2.out b/ex2.out index 5f7b0134f..cd8e570fd 100644 --- a/ex2.out +++ b/ex2.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES diff --git a/ex21.out b/ex21.out index 0f28b7395..d07704721 100644 --- a/ex21.out +++ b/ex21.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES diff --git a/ex22 b/ex22 index 0bc0fb9e9..5aa44f78a 100644 --- a/ex22 +++ b/ex22 @@ -1,58 +1,67 @@ -TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure - with Peng-Robinson calc'ns with fixed-volume gas_phase, 25, 50, 75, 100 oC. +TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure with + Peng-Robinson calc`ns with fixed-volume gas_phase, 25, 50, 75, 100, 150 oC. +#PRINT; -reset false SOLUTION 1 GAS_PHASE 1 -fixed_volume CO2(g) 0 H2O(g) 0 REACTION - CO2 1; 0 27*1 + CO2 1; 0 31*1 INCREMENTAL_REACTIONS true -USER_GRAPH 1 Example 22, CO2 solubility at high pressures, 25 - 100C - -plot_tsv_file co2.tsv - -axis_titles "Pressure, in atmospheres" \ - "CO2 concentration, in moles per kilogram water" +USER_GRAPH 1 Example 22, + -chart_title "CO2 solubility at high pressures, 25 - 100 ºC" + -plot_csv_file co2.dat + -axis_titles "Pressure / atm" "CO2 / (mol/kgw)" -axis_scale x_axis 0 500 -axis_scale y_axis 0 2 -connect_simulations false 10 graph_x PR_P("CO2(g)") 20 graph_y TOT("C(4)") -end -USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 100C - -headings 25C - -axis_titles "Molar volume of CO2 gas, in liters per mole" \ - "CO2 pressure, in atmospheres" - -axis_scale x_axis 0 1 - -axis_scale y_axis 0 500 +USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 150 ºC + -chart_title "P-Vm of CO2 gas, data from Michels et al., 1935, 1937" + -plot_csv_file co2_VP.dat + -axis_titles "molar volume of CO2 gas / (L/mol)" "CO2 pressure / atm" + -axis_scale x_axis 0 0.7 + -axis_scale y_axis 0 700 -connect_simulations false - 10 plot_xy gas_vm, gas_p symbol = None - -end + 10 graph_x gas_vm : graph_y gas_p END USE solution 1 USE gas_phase 1 -USE reaction 1 +REACTION + CO2 1; 0 29*1 REACTION_TEMPERATURE 2 50 -USER_GRAPH 2 - -headings 50C END USE solution 1 USE gas_phase 1 -USE reaction 1 +REACTION + CO2 1; 0 27*1 REACTION_TEMPERATURE 3 75 -USER_GRAPH 2 - -headings 75C +USER_GRAPH 2; -active false END USE solution 1 USE gas_phase 1 -USE reaction 1 +REACTION + CO2 1; 0 28*1 REACTION_TEMPERATURE 4 100 -USER_GRAPH 2 - -headings 100C +USER_GRAPH 2; -active true +END + +USE solution 1 +USE gas_phase 1 +REACTION + CO2 1; 0 26*1 +REACTION_TEMPERATURE 5 + 150 +USER_GRAPH 1; -active false +USER_GRAPH 2; -active true END diff --git a/ex22.out b/ex22.out index ca9d6a6e5..c955f7653 100644 --- a/ex22.out +++ b/ex22.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES @@ -20,8 +21,8 @@ Reading data base. Reading input data for simulation 1. ------------------------------------ - TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure - with Peng-Robinson calc'ns with fixed-volume gas_phase, 25, 50, 75, 100 oC. + TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure with + Peng-Robinson calc`ns with fixed-volume gas_phase, 25, 50, 75, 100, 150 oC. SOLUTION 1 GAS_PHASE 1 fixed_volume @@ -29,32 +30,33 @@ Reading input data for simulation 1. H2O(g) 0 REACTION CO2 1 - 0 27*1 + 0 31*1 INCREMENTAL_REACTIONS true - USER_GRAPH 1 Example 22, CO2 solubility at high pressures, 25 - 100C - -plot_tsv_file co2.tsv - -axis_titles "Pressure, in atmospheres" "CO2 concentration, in moles per kilogram water" + USER_GRAPH 1 Example 22, + -chart_title "CO2 solubility at high pressures, 25 - 100 ºC" + -plot_csv_file co2.dat + -axis_titles "Pressure / atm" "CO2 / (mol/kgw)" -axis_scale x_axis 0 500 -axis_scale y_axis 0 2 -connect_simulations false 10 graph_x PR_P("CO2(g)") 20 graph_y TOT("C(4)") -end - USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 100C - -headings 25C - -axis_titles "Molar volume of CO2 gas, in liters per mole" "CO2 pressure, in atmospheres" - -axis_scale x_axis 0 1 - -axis_scale y_axis 0 500 + USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 150 ºC + -chart_title "P-Vm of CO2 gas, data from Michels et al., 1935, 1937" + -plot_csv_file co2_VP.dat + -axis_titles "molar volume of CO2 gas / (L/mol)" "CO2 pressure / atm" + -axis_scale x_axis 0 0.7 + -axis_scale y_axis 0 700 -connect_simulations false - 10 plot_xy gas_vm, gas_p symbol = None - -end + 10 graph_x gas_vm : graph_y gas_p END ----- TITLE ----- - Example 22.--Compare experimental CO2 solubilities at high CO2 pressure - with Peng-Robinson calc'ns with fixed-volume gas_phase, 25, 50, 75, 100 oC. + Example 22.--Compare experimental CO2 solubilities at high CO2 pressure with + Peng-Robinson calc`ns with fixed-volume gas_phase, 25, 50, 75, 100, 150 oC. ------------------------------------------- Beginning of initial solution calculations. @@ -245,7 +247,7 @@ H2O(g) -1.45 3.586e-02 0.878 1.285e-03 1.587e-03 3.014e-04 pH = 3.368 Charge balance pe = 14.672 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 155 + Specific Conductance (µS/cm, 25°C) = 164 Density (g/cm³) = 1.00156 Volume (L) = 1.01670 Viscosity (mPa s) = 0.91920 @@ -339,7 +341,7 @@ H2O(g) -1.38 4.125e-02 0.766 1.587e-03 1.998e-03 4.108e-04 pH = 3.241 Charge balance pe = 14.793 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 193 + Specific Conductance (µS/cm, 25°C) = 216 Density (g/cm³) = 1.00523 Volume (L) = 1.02762 Viscosity (mPa s) = 0.94202 @@ -433,7 +435,7 @@ H2O(g) -1.32 4.764e-02 0.666 1.998e-03 2.555e-03 5.569e-04 pH = 3.178 Charge balance pe = 14.865 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 212 + Specific Conductance (µS/cm, 25°C) = 245 Density (g/cm³) = 1.00802 Volume (L) = 1.03574 Viscosity (mPa s) = 0.95902 @@ -527,7 +529,7 @@ H2O(g) -1.26 5.498e-02 0.580 2.555e-03 3.300e-03 7.455e-04 pH = 3.142 Charge balance pe = 14.877 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 222 + Specific Conductance (µS/cm, 25°C) = 263 Density (g/cm³) = 1.01002 Volume (L) = 1.04130 Viscosity (mPa s) = 0.97075 @@ -621,7 +623,7 @@ H2O(g) -1.20 6.307e-02 0.507 3.300e-03 4.278e-03 9.775e-04 pH = 3.122 Charge balance pe = 14.890 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 228 + Specific Conductance (µS/cm, 25°C) = 273 Density (g/cm³) = 1.01134 Volume (L) = 1.04476 Viscosity (mPa s) = 0.97819 @@ -715,7 +717,7 @@ H2O(g) -1.15 7.157e-02 0.448 4.278e-03 5.528e-03 1.251e-03 pH = 3.111 Charge balance pe = 14.943 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 231 + Specific Conductance (µS/cm, 25°C) = 279 Density (g/cm³) = 1.01215 Volume (L) = 1.04668 Viscosity (mPa s) = 0.98243 @@ -809,7 +811,7 @@ H2O(g) -1.10 8.014e-02 0.401 5.528e-03 7.089e-03 1.561e-03 pH = 3.105 Charge balance pe = 14.977 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 233 + Specific Conductance (µS/cm, 25°C) = 282 Density (g/cm³) = 1.01257 Volume (L) = 1.04759 Viscosity (mPa s) = 0.98452 @@ -903,7 +905,7 @@ H2O(g) -1.05 8.845e-02 0.364 7.089e-03 8.995e-03 1.905e-03 pH = 3.103 Charge balance pe = 14.980 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 233 + Specific Conductance (µS/cm, 25°C) = 283 Density (g/cm³) = 1.01273 Volume (L) = 1.04788 Viscosity (mPa s) = 0.98529 @@ -997,7 +999,7 @@ H2O(g) -1.02 9.646e-02 0.334 8.995e-03 1.127e-02 2.272e-03 pH = 3.103 Charge balance pe = 14.928 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 233 + Specific Conductance (µS/cm, 25°C) = 283 Density (g/cm³) = 1.01275 Volume (L) = 1.04787 Viscosity (mPa s) = 0.98535 @@ -1091,7 +1093,7 @@ H2O(g) -0.98 1.051e-01 0.306 1.127e-02 1.389e-02 2.628e-03 pH = 3.103 Charge balance pe = 14.901 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 233 + Specific Conductance (µS/cm, 25°C) = 283 Density (g/cm³) = 1.01275 Volume (L) = 1.04780 Viscosity (mPa s) = 0.98532 @@ -1185,7 +1187,7 @@ H2O(g) -0.94 1.145e-01 0.281 1.389e-02 1.691e-02 3.018e-03 pH = 3.103 Charge balance pe = 14.638 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 233 + Specific Conductance (µS/cm, 25°C) = 283 Density (g/cm³) = 1.01273 Volume (L) = 1.04770 Viscosity (mPa s) = 0.98522 @@ -1279,7 +1281,7 @@ H2O(g) -0.90 1.248e-01 0.258 1.691e-02 2.036e-02 3.449e-03 pH = 3.104 Charge balance pe = 2.312 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 233 + Specific Conductance (µS/cm, 25°C) = 283 Density (g/cm³) = 1.01271 Volume (L) = 1.04756 Viscosity (mPa s) = 0.98509 @@ -1373,7 +1375,7 @@ H2O(g) -0.87 1.359e-01 0.237 2.036e-02 2.428e-02 3.919e-03 pH = 3.104 Charge balance pe = 14.806 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 233 + Specific Conductance (µS/cm, 25°C) = 283 Density (g/cm³) = 1.01269 Volume (L) = 1.04741 Viscosity (mPa s) = 0.98492 @@ -1467,7 +1469,7 @@ H2O(g) -0.83 1.479e-01 0.218 2.428e-02 2.871e-02 4.427e-03 pH = 3.104 Charge balance pe = 14.718 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 233 + Specific Conductance (µS/cm, 25°C) = 283 Density (g/cm³) = 1.01267 Volume (L) = 1.04724 Viscosity (mPa s) = 0.98477 @@ -1561,7 +1563,7 @@ H2O(g) -0.79 1.606e-01 0.200 2.871e-02 3.368e-02 4.970e-03 pH = 3.105 Charge balance pe = 14.909 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 233 + Specific Conductance (µS/cm, 25°C) = 283 Density (g/cm³) = 1.01265 Volume (L) = 1.04709 Viscosity (mPa s) = 0.98465 @@ -1655,7 +1657,7 @@ H2O(g) -0.76 1.742e-01 0.185 3.368e-02 3.922e-02 5.546e-03 pH = 3.105 Charge balance pe = 14.952 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 233 + Specific Conductance (µS/cm, 25°C) = 282 Density (g/cm³) = 1.01265 Volume (L) = 1.04696 Viscosity (mPa s) = 0.98459 @@ -1749,7 +1751,7 @@ H2O(g) -0.69 2.026e-01 0.159 3.922e-02 4.502e-02 5.801e-03 pH = 3.102 Charge balance pe = 14.961 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 234 + Specific Conductance (µS/cm, 25°C) = 284 Density (g/cm³) = 1.01297 Volume (L) = 1.04694 Viscosity (mPa s) = 0.98520 @@ -1843,7 +1845,7 @@ H2O(g) -0.61 2.464e-01 0.132 4.502e-02 5.114e-02 6.118e-03 pH = 3.097 Charge balance pe = 14.914 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 236 + Specific Conductance (µS/cm, 25°C) = 287 Density (g/cm³) = 1.01354 Volume (L) = 1.04694 Viscosity (mPa s) = 0.98618 @@ -1937,7 +1939,7 @@ H2O(g) -0.51 3.084e-01 0.107 5.114e-02 5.758e-02 6.433e-03 pH = 3.091 Charge balance pe = 14.977 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 239 + Specific Conductance (µS/cm, 25°C) = 291 Density (g/cm³) = 1.01434 Volume (L) = 1.04689 Viscosity (mPa s) = 0.98743 @@ -2031,7 +2033,7 @@ H2O(g) -0.40 3.942e-01 0.085 5.758e-02 6.425e-02 6.677e-03 pH = 3.083 Charge balance pe = 14.941 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 243 + Specific Conductance (µS/cm, 25°C) = 297 Density (g/cm³) = 1.01543 Volume (L) = 1.04675 Viscosity (mPa s) = 0.98895 @@ -2125,7 +2127,7 @@ H2O(g) -0.29 5.106e-01 0.066 6.425e-02 7.108e-02 6.829e-03 pH = 3.072 Charge balance pe = 14.978 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 248 + Specific Conductance (µS/cm, 25°C) = 305 Density (g/cm³) = 1.01684 Volume (L) = 1.04648 Viscosity (mPa s) = 0.99076 @@ -2226,7 +2228,7 @@ H2O(g) -0.18 6.655e-01 0.052 7.108e-02 7.795e-02 6.869e-03 pH = 3.059 Charge balance pe = 15.552 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 254 + Specific Conductance (µS/cm, 25°C) = 314 Density (g/cm³) = 1.01866 Volume (L) = 1.04600 Viscosity (mPa s) = 0.99284 @@ -2327,7 +2329,7 @@ H2O(g) -0.06 8.678e-01 0.041 7.795e-02 8.472e-02 6.772e-03 pH = 3.044 Charge balance pe = 16.115 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 263 + Specific Conductance (µS/cm, 25°C) = 326 Density (g/cm³) = 1.02093 Volume (L) = 1.04525 Viscosity (mPa s) = 0.99523 @@ -2428,7 +2430,7 @@ H2O(g) 0.05 1.127e+00 0.033 8.472e-02 9.124e-02 6.514e-03 pH = 3.025 Charge balance pe = 16.133 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 273 + Specific Conductance (µS/cm, 25°C) = 341 Density (g/cm³) = 1.02376 Volume (L) = 1.04415 Viscosity (mPa s) = 0.99796 @@ -2529,7 +2531,7 @@ H2O(g) 0.16 1.455e+00 0.027 9.124e-02 9.730e-02 6.064e-03 pH = 3.003 Charge balance pe = 16.153 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 287 + Specific Conductance (µS/cm, 25°C) = 360 Density (g/cm³) = 1.02723 Volume (L) = 1.04258 Viscosity (mPa s) = 1.00108 @@ -2630,7 +2632,7 @@ H2O(g) 0.27 1.863e+00 0.023 9.730e-02 1.027e-01 5.386e-03 pH = 2.976 Charge balance pe = 16.178 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 304 + Specific Conductance (µS/cm, 25°C) = 384 Density (g/cm³) = 1.03147 Volume (L) = 1.04041 Viscosity (mPa s) = 1.00471 @@ -2731,7 +2733,7 @@ H2O(g) 0.37 2.361e+00 0.019 1.027e-01 1.071e-01 4.442e-03 pH = 2.945 Charge balance pe = 16.206 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 326 + Specific Conductance (µS/cm, 25°C) = 415 Density (g/cm³) = 1.03663 Volume (L) = 1.03747 Viscosity (mPa s) = 1.00901 @@ -2781,38 +2783,22 @@ O(0) 7.167e-10 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------- -End of simulation. ------------------- +Reaction step 29. ------------------------------------- -Reading input data for simulation 2. ------------------------------------- +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 - USE solution 1 - USE gas_phase 1 - USE reaction 1 - REACTION_TEMPERATURE 2 - 50 - USER_GRAPH 2 - -headings 50C - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ +WARNING: Numerical method failed with this set of convergence parameters. -Reaction step 1. +WARNING: Trying smaller step size, pe step size 10, 5 ... -WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass), -but is not in solution or other phases. Using solution 1. Using gas phase 1. -Using temperature 2. Using reaction 1. Reaction 1. - 0.000e+00 moles of the following reaction have been added: + 1.000e+00 moles of the following reaction have been added: Relative Reactant moles @@ -2826,73 +2812,89 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 0.12 atmospheres (Peng-Robinson calculation) +Total pressure: 705.72 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 2.18e+02 liters/mole - P * Vm / RT: 0.99847 (Compressibility Factor Z) + Molar volume: 3.80e-02 liters/mole + P * Vm / RT: 1.09694 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) -99.99 0.000e+00 0.191 0.000e+00 0.000e+00 0.000e+00 -H2O(g) -0.92 1.216e-01 0.998 0.000e+00 4.591e-03 4.591e-03 +CO2(g) 2.85 7.028e+02 0.191 2.524e+01 2.619e+01 9.441e-01 +H2O(g) 0.47 2.960e+00 0.017 1.071e-01 1.103e-01 3.179e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - Pure water + C 1.818e+00 1.815e+00 ----------------------------Description of solution---------------------------- - pH = 6.632 Charge balance - pe = 9.262 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 0 - Density (g/cm³) = 0.98799 - Volume (L) = 1.01207 - Viscosity (mPa s) = 0.54650 - Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.341e-07 - Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 1.217e-09 - Temperature (°C) = 50.00 - Pressure (atm) = 0.12 - Electrical balance (eq) = -1.217e-09 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.26 - Iterations = 15 - Total H = 1.110033e+02 - Total O = 5.550163e+01 + pH = 2.909 Charge balance + pe = 16.239 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 454 + Density (g/cm³) = 1.04287 + Volume (L) = 1.03356 + Viscosity (mPa s) = 1.01430 + Activity of water = 0.970 + Ionic strength (mol/kgw) = 1.280e-03 + Mass of water (kg) = 9.980e-01 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 1.818e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 705.72 + Electrical balance (eq) = -1.212e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 37 (138 overall) + Total H = 1.107918e+02 + Total O = 5.902505e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.347e-07 2.346e-07 -6.629 -6.630 -0.000 -3.83 - H+ 2.335e-07 2.334e-07 -6.632 -6.632 -0.000 0.00 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.23 -H(0) 1.838e-35 - H2 9.189e-36 9.189e-36 -35.037 -35.037 0.000 28.59 -O(0) 2.744e-15 - O2 1.372e-15 1.372e-15 -14.863 -14.863 0.000 31.93 + H+ 1.280e-03 1.234e-03 -2.893 -2.909 -0.016 0.00 + OH- 1.451e-11 1.395e-11 -10.838 -10.855 -0.017 -1.95 + H2O 5.551e+01 9.700e-01 1.744 -0.013 0.000 17.54 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -128.999 -128.998 0.000 36.18 +C(4) 1.818e+00 + CO2 1.710e+00 1.710e+00 0.233 0.233 0.000 34.11 + (CO2)2 5.365e-02 5.367e-02 -1.270 -1.270 0.000 68.22 + HCO3- 1.280e-03 1.232e-03 -2.893 -2.909 -0.017 26.56 + CO3-2 1.121e-10 9.622e-11 -9.950 -10.017 -0.066 1.56 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -41.800 -41.800 0.000 28.34 +O(0) 7.167e-10 + O2 3.583e-10 3.585e-10 -9.446 -9.446 0.000 29.55 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(323 K, 0 atm) + Phase SI** log IAP log K(298 K, 706 atm) - H2(g) -31.90 -35.04 -3.14 H2 - H2O(g) -0.92 -0.00 0.92 H2O Pressure 0.1 atm, phi 0.998 - O2(g) -11.83 -14.86 -3.03 O2 + CH4(g) -125.74 -129.00 -3.25 CH4 + CO2(g) 2.13 0.23 -1.89 CO2 Pressure 702.8 atm, phi 0.191 + H2(g) -38.34 -41.80 -3.46 H2 + H2O(g) -1.30 -0.01 1.28 H2O Pressure 3.0 atm, phi 0.017 + O2(g) -6.18 -9.45 -3.26 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Reaction step 2. +Reaction step 30. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. -Using temperature 2. Using reaction 1. Reaction 1. @@ -2911,83 +2913,89 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 17.11 atmospheres (Peng-Robinson calculation) +Total pressure: 893.08 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 1.43e+00 liters/mole - P * Vm / RT: 0.92337 (Compressibility Factor Z) + Molar volume: 3.67e-02 liters/mole + P * Vm / RT: 1.33993 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.23 1.697e+01 0.928 0.000e+00 6.930e-01 6.930e-01 -H2O(g) -0.85 1.400e-01 0.872 4.591e-03 5.717e-03 1.126e-03 +CO2(g) 2.95 8.894e+02 0.201 2.619e+01 2.713e+01 9.449e-01 +H2O(g) 0.56 3.666e+00 0.016 1.103e-01 1.118e-01 1.531e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.070e-01 3.070e-01 + C 1.873e+00 1.870e+00 ----------------------------Description of solution---------------------------- - pH = 3.402 Charge balance - pe = 12.495 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 200 - Density (g/cm³) = 0.99137 - Volume (L) = 1.02222 - Viscosity (mPa s) = 0.55428 - Activity of water = 0.995 - Ionic strength (mol/kgw) = 4.059e-04 - Mass of water (kg) = 9.999e-01 + pH = 2.866 Charge balance + pe = 16.278 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 505 + Density (g/cm³) = 1.05046 + Volume (L) = 1.02838 + Viscosity (mPa s) = 1.02112 + Activity of water = 0.969 + Ionic strength (mol/kgw) = 1.414e-03 + Mass of water (kg) = 9.980e-01 Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 3.070e-01 - Temperature (°C) = 50.00 - Pressure (atm) = 17.11 - Electrical balance (eq) = -1.216e-09 + Total CO2 (mol/kg) = 1.873e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 893.08 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 34 - Total H = 1.110010e+02 - Total O = 5.611440e+01 + Iterations = 46 (147 overall) + Total H = 1.107888e+02 + Total O = 5.913372e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 4.059e-04 3.965e-04 -3.392 -3.402 -0.010 0.00 - OH- 1.426e-10 1.392e-10 -9.846 -9.856 -0.011 -3.83 - H2O 5.551e+01 9.948e-01 1.744 -0.002 0.000 18.22 + H+ 1.414e-03 1.361e-03 -2.849 -2.866 -0.017 0.00 + OH- 1.496e-11 1.436e-11 -10.825 -10.843 -0.018 -1.51 + H2O 5.551e+01 9.691e-01 1.744 -0.014 0.000 17.42 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -106.551 -106.551 0.000 37.34 -C(4) 3.070e-01 - CO2 2.998e-01 2.998e-01 -0.523 -0.523 0.000 35.64 - (CO2)2 3.375e-03 3.375e-03 -2.472 -2.472 0.000 71.28 - HCO3- 4.059e-04 3.963e-04 -3.392 -3.402 -0.010 25.62 - CO3-2 7.490e-11 6.807e-11 -10.126 -10.167 -0.042 -3.09 -H(0) 1.781e-35 - H2 8.907e-36 8.908e-36 -35.050 -35.050 0.000 28.58 -O(0) 2.799e-15 - O2 1.399e-15 1.400e-15 -14.854 -14.854 0.000 31.89 + CH4 0.000e+00 0.000e+00 -129.076 -129.076 0.000 36.31 +C(4) 1.873e+00 + CO2 1.759e+00 1.759e+00 0.245 0.245 0.000 34.03 + (CO2)2 5.677e-02 5.679e-02 -1.246 -1.246 0.000 68.06 + HCO3- 1.414e-03 1.359e-03 -2.849 -2.867 -0.017 26.97 + CO3-2 1.330e-10 1.135e-10 -9.876 -9.945 -0.069 2.69 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -41.886 -41.886 0.000 28.28 +O(0) 7.167e-10 + O2 3.584e-10 3.585e-10 -9.446 -9.446 0.000 29.38 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(323 K, 17 atm) + Phase SI** log IAP log K(298 K, 893 atm) - CH4(g) -103.58 -106.55 -2.97 CH4 - CO2(g) 1.20 -0.52 -1.72 CO2 Pressure 17.0 atm, phi 0.928 - H2(g) -31.91 -35.05 -3.14 H2 - H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.1 atm, phi 0.872 - O2(g) -11.82 -14.85 -3.04 O2 + CH4(g) -125.70 -129.08 -3.38 CH4 + CO2(g) 2.25 0.25 -2.01 CO2 Pressure 889.4 atm, phi 0.201 + H2(g) -38.34 -41.89 -3.55 H2 + H2O(g) -1.24 -0.01 1.23 H2O Pressure 3.7 atm, phi 0.016 + O2(g) -6.09 -9.45 -3.36 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Reaction step 3. +Reaction step 31. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. -Using temperature 2. Using reaction 1. Reaction 1. @@ -3006,83 +3014,89 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 32.84 atmospheres (Peng-Robinson calculation) +Total pressure: 1134.73 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 6.85e-01 liters/mole - P * Vm / RT: 0.84849 (Compressibility Factor Z) + Molar volume: 3.55e-02 liters/mole + P * Vm / RT: 1.64522 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.51 3.268e+01 0.864 6.930e-01 1.452e+00 7.592e-01 -H2O(g) -0.79 1.615e-01 0.761 5.717e-03 7.178e-03 1.461e-03 +CO2(g) 3.05 1.130e+03 0.226 2.713e+01 2.808e+01 9.490e-01 +H2O(g) 0.65 4.478e+00 0.015 1.118e-01 1.112e-01 -5.962e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.478e-01 5.478e-01 + C 1.925e+00 1.921e+00 ----------------------------Description of solution---------------------------- - pH = 3.277 Charge balance - pe = 2.454 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 258 - Density (g/cm³) = 0.99409 - Volume (L) = 1.03007 - Viscosity (mPa s) = 0.56005 - Activity of water = 0.991 - Ionic strength (mol/kgw) = 5.432e-04 - Mass of water (kg) = 9.999e-01 + pH = 2.816 Charge balance + pe = 16.323 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 572 + Density (g/cm³) = 1.05981 + Volume (L) = 1.02144 + Viscosity (mPa s) = 1.03051 + Activity of water = 0.968 + Ionic strength (mol/kgw) = 1.591e-03 + Mass of water (kg) = 9.980e-01 Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 5.478e-01 - Temperature (°C) = 50.00 - Pressure (atm) = 32.84 - Electrical balance (eq) = -1.216e-09 + Total CO2 (mol/kg) = 1.925e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 1134.73 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 - Total H = 1.109981e+02 - Total O = 5.659456e+01 + Iterations = 54 (155 overall) + Total H = 1.107900e+02 + Total O = 5.923633e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 5.432e-04 5.288e-04 -3.265 -3.277 -0.012 0.00 - OH- 1.083e-10 1.053e-10 -9.965 -9.978 -0.012 -3.84 - H2O 5.551e+01 9.909e-01 1.744 -0.004 0.000 18.21 -C(-4) 1.040e-25 - CH4 1.040e-25 1.040e-25 -24.983 -24.983 0.000 37.35 -C(4) 5.478e-01 - CO2 5.265e-01 5.265e-01 -0.279 -0.279 0.000 35.62 - (CO2)2 1.041e-02 1.041e-02 -1.983 -1.983 0.000 71.25 - HCO3- 5.432e-04 5.284e-04 -3.265 -3.277 -0.012 25.68 - CO3-2 7.726e-11 6.922e-11 -10.112 -10.160 -0.048 -2.93 -H(0) 3.765e-15 - H2 1.883e-15 1.883e-15 -14.725 -14.725 0.000 28.57 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -55.521 -55.521 0.000 31.85 + H+ 1.591e-03 1.529e-03 -2.798 -2.816 -0.017 0.00 + OH- 1.558e-11 1.493e-11 -10.807 -10.826 -0.018 -0.99 + H2O 5.551e+01 9.683e-01 1.744 -0.014 0.000 17.26 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -129.181 -129.181 0.000 36.45 +C(4) 1.925e+00 + CO2 1.804e+00 1.804e+00 0.256 0.256 0.000 33.93 + (CO2)2 5.971e-02 5.974e-02 -1.224 -1.224 0.000 67.87 + HCO3- 1.591e-03 1.527e-03 -2.798 -2.816 -0.018 27.45 + CO3-2 1.638e-10 1.387e-10 -9.786 -9.858 -0.072 4.01 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -41.996 -41.995 0.000 28.22 +O(0) 7.167e-10 + O2 3.584e-10 3.585e-10 -9.446 -9.446 0.000 29.18 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(323 K, 33 atm) + Phase SI** log IAP log K(298 K, 1135 atm) - CH4(g) -22.00 -24.98 -2.98 CH4 - CO2(g) 1.45 -0.28 -1.73 CO2 Pressure 32.7 atm, phi 0.864 - H2(g) -11.57 -14.73 -3.15 H2 - H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.2 atm, phi 0.761 - O2(g) -52.47 -55.52 -3.05 O2 + CH4(g) -125.65 -129.18 -3.54 CH4 + CO2(g) 2.41 0.26 -2.15 CO2 Pressure 1130.2 atm, phi 0.226 + H2(g) -38.33 -42.00 -3.67 H2 + H2O(g) -1.17 -0.01 1.16 H2O Pressure 4.5 atm, phi 0.015 + O2(g) -5.97 -9.45 -3.48 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Reaction step 4. +Reaction step 32. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. -Using temperature 2. Using reaction 1. Reaction 1. @@ -3101,88 +3115,110 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 46.93 atmospheres (Peng-Robinson calculation) +Total pressure: 1452.23 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 4.38e-01 liters/mole - P * Vm / RT: 0.77604 (Compressibility Factor Z) + Molar volume: 3.43e-02 liters/mole + P * Vm / RT: 2.03657 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.67 4.675e+01 0.809 1.452e+00 2.272e+00 8.193e-01 -H2O(g) -0.73 1.861e-01 0.665 7.178e-03 9.044e-03 1.866e-03 +CO2(g) 3.16 1.447e+03 0.278 2.808e+01 2.904e+01 9.583e-01 +H2O(g) 0.73 5.375e+00 0.016 1.112e-01 1.079e-01 -3.372e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 7.286e-01 7.285e-01 + C 1.966e+00 1.962e+00 ----------------------------Description of solution---------------------------- - pH = 3.215 Charge balance - pe = 2.643 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 290 - Density (g/cm³) = 0.99620 - Volume (L) = 1.03584 - Viscosity (mPa s) = 0.56436 - Activity of water = 0.988 - Ionic strength (mol/kgw) = 6.276e-04 - Mass of water (kg) = 9.998e-01 - Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 7.286e-01 - Temperature (°C) = 50.00 - Pressure (atm) = 46.93 - Electrical balance (eq) = -1.216e-09 + pH = 2.756 Charge balance + pe = 16.377 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 663 + Density (g/cm³) = 1.07179 + Volume (L) = 1.01178 + Viscosity (mPa s) = 1.04480 + Activity of water = 0.968 + Ionic strength (mol/kgw) = 1.831e-03 + Mass of water (kg) = 9.980e-01 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 1.966e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 1452.23 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.109943e+02 - Total O = 5.695410e+01 + Iterations = 67 (168 overall) + Total H = 1.107967e+02 + Total O = 5.932304e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.276e-04 6.099e-04 -3.202 -3.215 -0.012 0.00 - OH- 9.491e-11 9.211e-11 -10.023 -10.036 -0.013 -3.86 - H2O 5.551e+01 9.879e-01 1.744 -0.005 0.000 18.20 -C(-4) 1.291e-26 - CH4 1.291e-26 1.291e-26 -25.889 -25.889 0.000 37.36 -C(4) 7.286e-01 - CO2 6.920e-01 6.921e-01 -0.160 -0.160 0.000 35.61 - (CO2)2 1.798e-02 1.798e-02 -1.745 -1.745 0.000 71.22 - HCO3- 6.276e-04 6.094e-04 -3.202 -3.215 -0.013 25.74 - CO3-2 7.904e-11 7.026e-11 -10.102 -10.153 -0.051 -2.79 -H(0) 2.063e-15 - H2 1.032e-15 1.032e-15 -14.986 -14.986 0.000 28.57 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -55.013 -55.013 0.000 31.82 + H+ 1.831e-03 1.755e-03 -2.737 -2.756 -0.018 0.00 + OH- 1.644e-11 1.572e-11 -10.784 -10.804 -0.020 -0.40 + H2O 5.551e+01 9.676e-01 1.744 -0.014 0.000 17.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -129.327 -129.327 0.000 36.60 +C(4) 1.966e+00 + CO2 1.840e+00 1.841e+00 0.265 0.265 0.000 33.81 + (CO2)2 6.216e-02 6.218e-02 -1.207 -1.206 0.000 67.63 + HCO3- 1.831e-03 1.752e-03 -2.737 -2.756 -0.019 28.01 + CO3-2 2.117e-10 1.776e-10 -9.674 -9.751 -0.076 5.53 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.140 -42.140 0.000 28.15 +O(0) 7.167e-10 + O2 3.583e-10 3.585e-10 -9.446 -9.446 0.000 28.96 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(323 K, 47 atm) + Phase SI** log IAP log K(298 K, 1452 atm) - CH4(g) -22.90 -25.89 -2.99 CH4 - CO2(g) 1.58 -0.16 -1.74 CO2 Pressure 46.7 atm, phi 0.809 - H2(g) -11.83 -14.99 -3.16 H2 - H2O(g) -0.91 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.665 - O2(g) -51.96 -55.01 -3.05 O2 + CH4(g) -125.58 -129.33 -3.74 CH4 + CO2(g) 2.60 0.26 -2.34 CO2 Pressure 1446.9 atm, phi 0.278 + H2(g) -38.31 -42.14 -3.83 H2 + H2O(g) -1.08 -0.01 1.06 H2O Pressure 5.4 atm, phi 0.016 + O2(g) -5.81 -9.45 -3.64 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Reaction step 5. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + USE solution 1 + USE gas_phase 1 + REACTION + CO2 1 + 0 29*1 + REACTION_TEMPERATURE 2 + 50 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass), +but is not in solution or other phases. +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. Reaction 1. - 1.000e+00 moles of the following reaction have been added: + 0.000e+00 moles of the following reaction have been added: Relative Reactant moles @@ -3196,79 +3232,69 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 59.15 atmospheres (Peng-Robinson calculation) +Total pressure: 0.12 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 3.17e-01 liters/mole - P * Vm / RT: 0.70757 (Compressibility Factor Z) + Molar volume: 2.18e+02 liters/mole + P * Vm / RT: 0.99847 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.77 5.894e+01 0.763 2.272e+00 3.141e+00 8.697e-01 -H2O(g) -0.67 2.136e-01 0.583 9.044e-03 1.139e-02 2.342e-03 +CO2(g) -99.99 0.000e+00 0.278 0.000e+00 0.000e+00 0.000e+00 +H2O(g) -0.92 1.216e-01 0.998 0.000e+00 4.591e-03 4.591e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 8.589e-01 8.588e-01 + Pure water ----------------------------Description of solution---------------------------- - pH = 3.178 Charge balance - pe = 12.681 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 310 - Density (g/cm³) = 0.99780 - Volume (L) = 1.03988 - Viscosity (mPa s) = 0.56749 - Activity of water = 0.986 - Ionic strength (mol/kgw) = 6.831e-04 - Mass of water (kg) = 9.998e-01 + pH = 6.632 Charge balance + pe = 9.262 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 0 + Density (g/cm³) = 0.98799 + Volume (L) = 1.01207 + Viscosity (mPa s) = 0.54650 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.341e-07 + Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.217e-09 - Total CO2 (mol/kg) = 8.589e-01 Temperature (°C) = 50.00 - Pressure (atm) = 59.15 - Electrical balance (eq) = -1.216e-09 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 - Total H = 1.109897e+02 - Total O = 5.721235e+01 + Pressure (atm) = 0.12 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.26 + Iterations = 15 + Total H = 1.110033e+02 + Total O = 5.550163e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.831e-04 6.630e-04 -3.166 -3.178 -0.013 0.00 - OH- 8.811e-11 8.541e-11 -10.055 -10.068 -0.014 -3.87 - H2O 5.551e+01 9.858e-01 1.744 -0.006 0.000 18.19 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -105.840 -105.840 0.000 37.37 -C(4) 8.589e-01 - CO2 8.091e-01 8.092e-01 -0.092 -0.092 0.000 35.60 - (CO2)2 2.458e-02 2.458e-02 -1.609 -1.609 0.000 71.19 - HCO3- 6.831e-04 6.625e-04 -3.166 -3.179 -0.013 25.79 - CO3-2 8.045e-11 7.117e-11 -10.094 -10.148 -0.053 -2.68 -H(0) 2.022e-35 - H2 1.011e-35 1.011e-35 -34.995 -34.995 0.000 28.56 -O(0) 1.963e-15 - O2 9.815e-16 9.816e-16 -15.008 -15.008 0.000 31.79 + OH- 2.347e-07 2.346e-07 -6.629 -6.630 -0.000 -3.83 + H+ 2.335e-07 2.334e-07 -6.632 -6.632 -0.000 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.23 +H(0) 1.838e-35 + H2 9.189e-36 9.189e-36 -35.037 -35.037 0.000 28.59 +O(0) 2.744e-15 + O2 1.372e-15 1.372e-15 -14.863 -14.863 0.000 31.93 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(323 K, 59 atm) + Phase SI** log IAP log K(323 K, 0 atm) - CH4(g) -102.84 -105.84 -2.99 CH4 - CO2(g) 1.65 -0.09 -1.74 CO2 Pressure 58.9 atm, phi 0.763 - H2(g) -31.83 -35.00 -3.16 H2 - H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.583 - O2(g) -11.95 -15.01 -3.06 O2 + H2(g) -31.90 -35.04 -3.14 H2 + H2O(g) -0.92 -0.00 0.92 H2O Pressure 0.1 atm, phi 0.998 + O2(g) -11.83 -14.86 -3.03 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Reaction step 6. +Reaction step 2. Using solution 1. Using gas phase 1. @@ -3291,79 +3317,79 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 69.44 atmospheres (Peng-Robinson calculation) +Total pressure: 17.11 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 2.46e-01 liters/mole - P * Vm / RT: 0.64428 (Compressibility Factor Z) + Molar volume: 1.43e+00 liters/mole + P * Vm / RT: 0.92337 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.84 6.920e+01 0.724 3.141e+00 4.050e+00 9.089e-01 -H2O(g) -0.61 2.437e-01 0.514 1.139e-02 1.427e-02 2.881e-03 +CO2(g) 1.23 1.697e+01 0.928 0.000e+00 6.930e-01 6.930e-01 +H2O(g) -0.85 1.400e-01 0.872 4.591e-03 5.717e-03 1.126e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 9.501e-01 9.498e-01 + C 3.070e-01 3.070e-01 ----------------------------Description of solution---------------------------- - pH = 3.156 Charge balance - pe = 12.723 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 322 - Density (g/cm³) = 0.99898 - Volume (L) = 1.04261 - Viscosity (mPa s) = 0.56971 - Activity of water = 0.984 - Ionic strength (mol/kgw) = 7.202e-04 - Mass of water (kg) = 9.997e-01 - Total alkalinity (eq/kg) = 1.217e-09 - Total CO2 (mol/kg) = 9.501e-01 + pH = 3.402 Charge balance + pe = 12.495 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 205 + Density (g/cm³) = 0.99137 + Volume (L) = 1.02222 + Viscosity (mPa s) = 0.55428 + Activity of water = 0.995 + Ionic strength (mol/kgw) = 4.059e-04 + Mass of water (kg) = 9.999e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 3.070e-01 Temperature (°C) = 50.00 - Pressure (atm) = 69.44 + Pressure (atm) = 17.11 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.109839e+02 - Total O = 5.739160e+01 + Iterations = 34 + Total H = 1.110010e+02 + Total O = 5.611440e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.202e-04 6.986e-04 -3.143 -3.156 -0.013 0.00 - OH- 8.429e-11 8.164e-11 -10.074 -10.088 -0.014 -3.88 - H2O 5.551e+01 9.843e-01 1.744 -0.007 0.000 18.18 + H+ 4.059e-04 3.965e-04 -3.392 -3.402 -0.010 0.00 + OH- 1.426e-10 1.392e-10 -9.846 -9.856 -0.011 -3.83 + H2O 5.551e+01 9.948e-01 1.744 -0.002 0.000 18.22 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -105.961 -105.961 0.000 37.37 -C(4) 9.501e-01 - CO2 8.899e-01 8.900e-01 -0.051 -0.051 0.000 35.58 - (CO2)2 2.973e-02 2.974e-02 -1.527 -1.527 0.000 71.17 - HCO3- 7.202e-04 6.979e-04 -3.143 -3.156 -0.014 25.83 - CO3-2 8.158e-11 7.195e-11 -10.088 -10.143 -0.055 -2.58 -H(0) 1.826e-35 - H2 9.132e-36 9.134e-36 -35.039 -35.039 0.000 28.55 -O(0) 2.350e-15 - O2 1.175e-15 1.175e-15 -14.930 -14.930 0.000 31.77 + CH4 0.000e+00 0.000e+00 -106.551 -106.551 0.000 37.34 +C(4) 3.070e-01 + CO2 2.998e-01 2.998e-01 -0.523 -0.523 0.000 35.64 + (CO2)2 3.375e-03 3.375e-03 -2.472 -2.472 0.000 71.28 + HCO3- 4.059e-04 3.963e-04 -3.392 -3.402 -0.010 25.62 + CO3-2 7.490e-11 6.807e-11 -10.126 -10.167 -0.042 -3.09 +H(0) 1.781e-35 + H2 8.907e-36 8.908e-36 -35.050 -35.050 0.000 28.58 +O(0) 2.799e-15 + O2 1.399e-15 1.400e-15 -14.854 -14.854 0.000 31.89 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(323 K, 69 atm) + Phase SI** log IAP log K(323 K, 17 atm) - CH4(g) -102.96 -105.96 -3.00 CH4 - CO2(g) 1.70 -0.05 -1.75 CO2 Pressure 69.2 atm, phi 0.724 - H2(g) -31.87 -35.04 -3.17 H2 - H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.514 - O2(g) -11.86 -14.93 -3.07 O2 + CH4(g) -103.58 -106.55 -2.97 CH4 + CO2(g) 1.20 -0.52 -1.72 CO2 Pressure 17.0 atm, phi 0.928 + H2(g) -31.91 -35.05 -3.14 H2 + H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.1 atm, phi 0.872 + O2(g) -11.82 -14.85 -3.04 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Reaction step 7. +Reaction step 3. Using solution 1. Using gas phase 1. @@ -3386,74 +3412,3374 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 77.91 atmospheres (Peng-Robinson calculation) +Total pressure: 32.84 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 2.00e-01 liters/mole - P * Vm / RT: 0.58695 (Compressibility Factor Z) + Molar volume: 6.85e-01 liters/mole + P * Vm / RT: 0.84849 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.89 7.763e+01 0.693 4.050e+00 4.988e+00 9.376e-01 -H2O(g) -0.56 2.762e-01 0.456 1.427e-02 1.774e-02 3.477e-03 +CO2(g) 1.51 3.268e+01 0.864 6.930e-01 1.452e+00 7.592e-01 +H2O(g) -0.79 1.615e-01 0.761 5.717e-03 7.178e-03 1.461e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.013e+00 1.012e+00 + C 5.478e-01 5.478e-01 ----------------------------Description of solution---------------------------- - pH = 3.141 Charge balance - pe = 12.654 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 331 - Density (g/cm³) = 0.99985 - Volume (L) = 1.04438 - Viscosity (mPa s) = 0.57126 - Activity of water = 0.983 - Ionic strength (mol/kgw) = 7.453e-04 - Mass of water (kg) = 9.997e-01 - Total alkalinity (eq/kg) = 1.221e-09 - Total CO2 (mol/kg) = 1.013e+00 + pH = 3.277 Charge balance + pe = 2.454 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 269 + Density (g/cm³) = 0.99409 + Volume (L) = 1.03007 + Viscosity (mPa s) = 0.56005 + Activity of water = 0.991 + Ionic strength (mol/kgw) = 5.432e-04 + Mass of water (kg) = 9.999e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 5.478e-01 Temperature (°C) = 50.00 - Pressure (atm) = 77.91 - Electrical balance (eq) = -1.220e-09 + Pressure (atm) = 32.84 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 35 + Total H = 1.109981e+02 + Total O = 5.659456e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 5.432e-04 5.288e-04 -3.265 -3.277 -0.012 0.00 + OH- 1.083e-10 1.053e-10 -9.965 -9.978 -0.012 -3.84 + H2O 5.551e+01 9.909e-01 1.744 -0.004 0.000 18.21 +C(-4) 1.040e-25 + CH4 1.040e-25 1.040e-25 -24.983 -24.983 0.000 37.35 +C(4) 5.478e-01 + CO2 5.265e-01 5.265e-01 -0.279 -0.279 0.000 35.62 + (CO2)2 1.041e-02 1.041e-02 -1.983 -1.983 0.000 71.25 + HCO3- 5.432e-04 5.284e-04 -3.265 -3.277 -0.012 25.68 + CO3-2 7.726e-11 6.922e-11 -10.112 -10.160 -0.048 -2.93 +H(0) 3.765e-15 + H2 1.883e-15 1.883e-15 -14.725 -14.725 0.000 28.57 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -55.521 -55.521 0.000 31.85 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 33 atm) + + CH4(g) -22.00 -24.98 -2.98 CH4 + CO2(g) 1.45 -0.28 -1.73 CO2 Pressure 32.7 atm, phi 0.864 + H2(g) -11.57 -14.73 -3.15 H2 + H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.2 atm, phi 0.761 + O2(g) -52.47 -55.52 -3.05 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 4. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 46.93 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.38e-01 liters/mole + P * Vm / RT: 0.77604 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.67 4.675e+01 0.809 1.452e+00 2.272e+00 8.193e-01 +H2O(g) -0.73 1.861e-01 0.665 7.178e-03 9.044e-03 1.866e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 7.286e-01 7.285e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.215 Charge balance + pe = 2.643 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 307 + Density (g/cm³) = 0.99620 + Volume (L) = 1.03584 + Viscosity (mPa s) = 0.56436 + Activity of water = 0.988 + Ionic strength (mol/kgw) = 6.276e-04 + Mass of water (kg) = 9.998e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 7.286e-01 + Temperature (°C) = 50.00 + Pressure (atm) = 46.93 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 + Total H = 1.109943e+02 + Total O = 5.695410e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.276e-04 6.099e-04 -3.202 -3.215 -0.012 0.00 + OH- 9.491e-11 9.211e-11 -10.023 -10.036 -0.013 -3.86 + H2O 5.551e+01 9.879e-01 1.744 -0.005 0.000 18.20 +C(-4) 1.291e-26 + CH4 1.291e-26 1.291e-26 -25.889 -25.889 0.000 37.36 +C(4) 7.286e-01 + CO2 6.920e-01 6.921e-01 -0.160 -0.160 0.000 35.61 + (CO2)2 1.798e-02 1.798e-02 -1.745 -1.745 0.000 71.22 + HCO3- 6.276e-04 6.094e-04 -3.202 -3.215 -0.013 25.74 + CO3-2 7.904e-11 7.026e-11 -10.102 -10.153 -0.051 -2.79 +H(0) 2.063e-15 + H2 1.032e-15 1.032e-15 -14.986 -14.986 0.000 28.57 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -55.013 -55.013 0.000 31.82 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 47 atm) + + CH4(g) -22.90 -25.89 -2.99 CH4 + CO2(g) 1.58 -0.16 -1.74 CO2 Pressure 46.7 atm, phi 0.809 + H2(g) -11.83 -14.99 -3.16 H2 + H2O(g) -0.91 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.665 + O2(g) -51.96 -55.01 -3.05 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 5. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 59.15 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 3.17e-01 liters/mole + P * Vm / RT: 0.70757 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.77 5.894e+01 0.763 2.272e+00 3.141e+00 8.697e-01 +H2O(g) -0.67 2.136e-01 0.583 9.044e-03 1.139e-02 2.342e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 8.589e-01 8.588e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.178 Charge balance + pe = 12.681 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 330 + Density (g/cm³) = 0.99780 + Volume (L) = 1.03988 + Viscosity (mPa s) = 0.56749 + Activity of water = 0.986 + Ionic strength (mol/kgw) = 6.831e-04 + Mass of water (kg) = 9.998e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 8.589e-01 + Temperature (°C) = 50.00 + Pressure (atm) = 59.15 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 30 + Total H = 1.109897e+02 + Total O = 5.721235e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.831e-04 6.630e-04 -3.166 -3.178 -0.013 0.00 + OH- 8.811e-11 8.541e-11 -10.055 -10.068 -0.014 -3.87 + H2O 5.551e+01 9.858e-01 1.744 -0.006 0.000 18.19 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -105.840 -105.840 0.000 37.37 +C(4) 8.589e-01 + CO2 8.091e-01 8.092e-01 -0.092 -0.092 0.000 35.60 + (CO2)2 2.458e-02 2.458e-02 -1.609 -1.609 0.000 71.19 + HCO3- 6.831e-04 6.625e-04 -3.166 -3.179 -0.013 25.79 + CO3-2 8.045e-11 7.117e-11 -10.094 -10.148 -0.053 -2.68 +H(0) 2.022e-35 + H2 1.011e-35 1.011e-35 -34.995 -34.995 0.000 28.56 +O(0) 1.963e-15 + O2 9.815e-16 9.816e-16 -15.008 -15.008 0.000 31.79 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 59 atm) + + CH4(g) -102.84 -105.84 -2.99 CH4 + CO2(g) 1.65 -0.09 -1.74 CO2 Pressure 58.9 atm, phi 0.763 + H2(g) -31.83 -35.00 -3.16 H2 + H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.583 + O2(g) -11.95 -15.01 -3.06 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 6. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 69.44 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 2.46e-01 liters/mole + P * Vm / RT: 0.64428 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.84 6.920e+01 0.724 3.141e+00 4.050e+00 9.089e-01 +H2O(g) -0.61 2.437e-01 0.514 1.139e-02 1.427e-02 2.881e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 9.501e-01 9.498e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.156 Charge balance + pe = 12.723 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 346 + Density (g/cm³) = 0.99898 + Volume (L) = 1.04261 + Viscosity (mPa s) = 0.56971 + Activity of water = 0.984 + Ionic strength (mol/kgw) = 7.202e-04 + Mass of water (kg) = 9.997e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 9.501e-01 + Temperature (°C) = 50.00 + Pressure (atm) = 69.44 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 + Total H = 1.109839e+02 + Total O = 5.739160e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.202e-04 6.986e-04 -3.143 -3.156 -0.013 0.00 + OH- 8.429e-11 8.164e-11 -10.074 -10.088 -0.014 -3.88 + H2O 5.551e+01 9.843e-01 1.744 -0.007 0.000 18.18 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -105.961 -105.961 0.000 37.37 +C(4) 9.501e-01 + CO2 8.899e-01 8.900e-01 -0.051 -0.051 0.000 35.58 + (CO2)2 2.973e-02 2.974e-02 -1.527 -1.527 0.000 71.17 + HCO3- 7.202e-04 6.979e-04 -3.143 -3.156 -0.014 25.83 + CO3-2 8.158e-11 7.195e-11 -10.088 -10.143 -0.055 -2.58 +H(0) 1.826e-35 + H2 9.132e-36 9.134e-36 -35.039 -35.039 0.000 28.55 +O(0) 2.350e-15 + O2 1.175e-15 1.175e-15 -14.930 -14.930 0.000 31.77 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 69 atm) + + CH4(g) -102.96 -105.96 -3.00 CH4 + CO2(g) 1.70 -0.05 -1.75 CO2 Pressure 69.2 atm, phi 0.724 + H2(g) -31.87 -35.04 -3.17 H2 + H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.514 + O2(g) -11.86 -14.93 -3.07 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 7. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 77.91 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 2.00e-01 liters/mole + P * Vm / RT: 0.58695 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.89 7.763e+01 0.693 4.050e+00 4.988e+00 9.376e-01 +H2O(g) -0.56 2.762e-01 0.456 1.427e-02 1.774e-02 3.477e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.013e+00 1.012e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.141 Charge balance + pe = 12.654 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 357 + Density (g/cm³) = 0.99985 + Volume (L) = 1.04438 + Viscosity (mPa s) = 0.57126 + Activity of water = 0.983 + Ionic strength (mol/kgw) = 7.453e-04 + Mass of water (kg) = 9.997e-01 + Total alkalinity (eq/kg) = 1.221e-09 + Total CO2 (mol/kg) = 1.013e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 77.91 + Electrical balance (eq) = -1.220e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 23 + Total H = 1.109769e+02 + Total O = 5.751290e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.453e-04 7.226e-04 -3.128 -3.141 -0.013 0.00 + OH- 8.202e-11 7.941e-11 -10.086 -10.100 -0.014 -3.89 + H2O 5.551e+01 9.833e-01 1.744 -0.007 0.000 18.17 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -105.271 -105.271 0.000 37.38 +C(4) 1.013e+00 + CO2 9.448e-01 9.449e-01 -0.025 -0.025 0.000 35.58 + (CO2)2 3.351e-02 3.352e-02 -1.475 -1.475 0.000 71.15 + HCO3- 7.453e-04 7.219e-04 -3.128 -3.142 -0.014 25.86 + CO3-2 8.247e-11 7.259e-11 -10.084 -10.139 -0.055 -2.50 +H(0) 2.659e-35 + H2 1.330e-35 1.330e-35 -34.876 -34.876 0.000 28.55 +O(0) 1.088e-15 + O2 5.440e-16 5.441e-16 -15.264 -15.264 0.000 31.75 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 78 atm) + + CH4(g) -102.26 -105.27 -3.01 CH4 + CO2(g) 1.73 -0.02 -1.76 CO2 Pressure 77.6 atm, phi 0.693 + H2(g) -31.70 -34.88 -3.17 H2 + H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.456 + O2(g) -12.19 -15.26 -3.07 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 8. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 84.81 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.68e-01 liters/mole + P * Vm / RT: 0.53598 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.93 8.450e+01 0.668 4.988e+00 5.945e+00 9.575e-01 +H2O(g) -0.51 3.107e-01 0.407 1.774e-02 2.186e-02 4.119e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.055e+00 1.055e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.131 Charge balance + pe = 2.402 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 364 + Density (g/cm³) = 1.00049 + Volume (L) = 1.04551 + Viscosity (mPa s) = 0.57234 + Activity of water = 0.983 + Ionic strength (mol/kgw) = 7.626e-04 + Mass of water (kg) = 9.996e-01 + Total alkalinity (eq/kg) = 1.221e-09 + Total CO2 (mol/kg) = 1.055e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 84.81 + Electrical balance (eq) = -1.220e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 43 + Total H = 1.109687e+02 + Total O = 5.759384e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.626e-04 7.391e-04 -3.118 -3.131 -0.014 0.00 + OH- 8.063e-11 7.803e-11 -10.094 -10.108 -0.014 -3.90 + H2O 5.551e+01 9.827e-01 1.744 -0.008 0.000 18.17 +C(-4) 6.907e-24 + CH4 6.907e-24 6.908e-24 -23.161 -23.161 0.000 37.38 +C(4) 1.055e+00 + CO2 9.820e-01 9.821e-01 -0.008 -0.008 0.000 35.57 + (CO2)2 3.620e-02 3.621e-02 -1.441 -1.441 0.000 71.14 + HCO3- 7.626e-04 7.384e-04 -3.118 -3.132 -0.014 25.88 + CO3-2 8.319e-11 7.312e-11 -10.080 -10.136 -0.056 -2.44 +H(0) 8.826e-15 + H2 4.413e-15 4.414e-15 -14.355 -14.355 0.000 28.55 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -56.313 -56.313 0.000 31.74 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 85 atm) + + CH4(g) -20.15 -23.16 -3.01 CH4 + CO2(g) 1.75 -0.01 -1.76 CO2 Pressure 84.5 atm, phi 0.668 + H2(g) -11.18 -14.36 -3.18 H2 + H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.407 + O2(g) -53.24 -56.31 -3.07 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 9. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 90.49 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.44e-01 liters/mole + P * Vm / RT: 0.49151 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.95 9.014e+01 0.648 5.945e+00 6.916e+00 9.706e-01 +H2O(g) -0.46 3.475e-01 0.365 2.186e-02 2.666e-02 4.799e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.085e+00 1.084e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.125 Charge balance + pe = 12.650 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 369 + Density (g/cm³) = 1.00098 + Volume (L) = 1.04621 + Viscosity (mPa s) = 0.57310 + Activity of water = 0.982 + Ionic strength (mol/kgw) = 7.747e-04 + Mass of water (kg) = 9.995e-01 + Total alkalinity (eq/kg) = 1.221e-09 + Total CO2 (mol/kg) = 1.085e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 90.49 + Electrical balance (eq) = -1.220e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 54 + Total H = 1.109591e+02 + Total O = 5.764790e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.747e-04 7.507e-04 -3.111 -3.125 -0.014 0.00 + OH- 7.974e-11 7.715e-11 -10.098 -10.113 -0.014 -3.90 + H2O 5.551e+01 9.822e-01 1.744 -0.008 0.000 18.16 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -105.082 -105.082 0.000 37.38 +C(4) 1.085e+00 + CO2 1.008e+00 1.008e+00 0.003 0.003 0.000 35.56 + (CO2)2 3.812e-02 3.813e-02 -1.419 -1.419 0.000 71.12 + HCO3- 7.747e-04 7.500e-04 -3.111 -3.125 -0.014 25.90 + CO3-2 8.376e-11 7.356e-11 -10.077 -10.133 -0.056 -2.39 +H(0) 2.889e-35 + H2 1.445e-35 1.445e-35 -34.840 -34.840 0.000 28.54 +O(0) 8.968e-16 + O2 4.484e-16 4.485e-16 -15.348 -15.348 0.000 31.72 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 90 atm) + + CH4(g) -102.07 -105.08 -3.01 CH4 + CO2(g) 1.77 0.00 -1.76 CO2 Pressure 90.1 atm, phi 0.648 + H2(g) -31.66 -34.84 -3.18 H2 + H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.365 + O2(g) -12.27 -15.35 -3.08 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 10. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 95.32 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.26e-01 liters/mole + P * Vm / RT: 0.45350 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.98 9.494e+01 0.630 6.916e+00 7.895e+00 9.787e-01 +H2O(g) -0.41 3.869e-01 0.329 2.666e-02 3.217e-02 5.510e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.106e+00 1.105e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.120 Charge balance + pe = 12.901 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 373 + Density (g/cm³) = 1.00135 + Volume (L) = 1.04665 + Viscosity (mPa s) = 0.57368 + Activity of water = 0.982 + Ionic strength (mol/kgw) = 7.838e-04 + Mass of water (kg) = 9.994e-01 + Total alkalinity (eq/kg) = 1.221e-09 + Total CO2 (mol/kg) = 1.106e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 95.32 + Electrical balance (eq) = -1.220e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 34 + Total H = 1.109481e+02 + Total O = 5.768491e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.838e-04 7.594e-04 -3.106 -3.120 -0.014 0.00 + OH- 7.914e-11 7.655e-11 -10.102 -10.116 -0.014 -3.91 + H2O 5.551e+01 9.819e-01 1.744 -0.008 0.000 18.16 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.050 -107.050 0.000 37.39 +C(4) 1.106e+00 + CO2 1.026e+00 1.026e+00 0.011 0.011 0.000 35.56 + (CO2)2 3.954e-02 3.955e-02 -1.403 -1.403 0.000 71.11 + HCO3- 7.838e-04 7.586e-04 -3.106 -3.120 -0.014 25.92 + CO3-2 8.424e-11 7.393e-11 -10.074 -10.131 -0.057 -2.34 +H(0) 9.229e-36 + H2 4.615e-36 4.615e-36 -35.336 -35.336 0.000 28.54 +O(0) 8.699e-15 + O2 4.350e-15 4.351e-15 -14.362 -14.361 0.000 31.71 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 95 atm) + + CH4(g) -104.03 -107.05 -3.02 CH4 + CO2(g) 1.78 0.01 -1.77 CO2 Pressure 94.9 atm, phi 0.630 + H2(g) -32.16 -35.34 -3.18 H2 + H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.329 + O2(g) -11.28 -14.36 -3.08 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 11. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 99.75 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.12e-01 liters/mole + P * Vm / RT: 0.42188 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.00 9.932e+01 0.615 7.895e+00 8.878e+00 9.834e-01 +H2O(g) -0.37 4.298e-01 0.297 3.217e-02 3.841e-02 6.243e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.123e+00 1.122e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.116 Charge balance + pe = 12.991 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 376 + Density (g/cm³) = 1.00168 + Volume (L) = 1.04693 + Viscosity (mPa s) = 0.57414 + Activity of water = 0.982 + Ionic strength (mol/kgw) = 7.911e-04 + Mass of water (kg) = 9.993e-01 + Total alkalinity (eq/kg) = 1.221e-09 + Total CO2 (mol/kg) = 1.123e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 99.75 + Electrical balance (eq) = -1.220e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 34 + Total H = 1.109356e+02 + Total O = 5.771184e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.911e-04 7.664e-04 -3.102 -3.116 -0.014 0.00 + OH- 7.869e-11 7.611e-11 -10.104 -10.119 -0.014 -3.91 + H2O 5.551e+01 9.816e-01 1.744 -0.008 0.000 18.16 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.730 -107.730 0.000 37.39 +C(4) 1.123e+00 + CO2 1.041e+00 1.041e+00 0.017 0.017 0.000 35.55 + (CO2)2 4.066e-02 4.067e-02 -1.391 -1.391 0.000 71.10 + HCO3- 7.911e-04 7.656e-04 -3.102 -3.116 -0.014 25.94 + CO3-2 8.468e-11 7.427e-11 -10.072 -10.129 -0.057 -2.30 +H(0) 6.199e-36 + H2 3.100e-36 3.100e-36 -35.509 -35.509 0.000 28.54 +O(0) 1.910e-14 + O2 9.552e-15 9.553e-15 -14.020 -14.020 0.000 31.70 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 100 atm) + + CH4(g) -104.71 -107.73 -3.02 CH4 + CO2(g) 1.79 0.02 -1.77 CO2 Pressure 99.3 atm, phi 0.615 + H2(g) -32.33 -35.51 -3.18 H2 + H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.297 + O2(g) -10.94 -14.02 -3.08 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 12. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 104.21 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.01e-01 liters/mole + P * Vm / RT: 0.39658 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.02 1.037e+02 0.599 8.878e+00 9.864e+00 9.856e-01 +H2O(g) -0.32 4.775e-01 0.268 3.841e-02 4.540e-02 6.987e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.137e+00 1.136e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.112 Charge balance + pe = 12.971 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 379 + Density (g/cm³) = 1.00199 + Volume (L) = 1.04712 + Viscosity (mPa s) = 0.57456 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 7.977e-04 + Mass of water (kg) = 9.992e-01 + Total alkalinity (eq/kg) = 1.221e-09 + Total CO2 (mol/kg) = 1.137e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 104.21 + Electrical balance (eq) = -1.220e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 34 + Total H = 1.109216e+02 + Total O = 5.773357e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.977e-04 7.726e-04 -3.098 -3.112 -0.014 0.00 + OH- 7.834e-11 7.576e-11 -10.106 -10.121 -0.015 -3.92 + H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 18.15 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.544 -107.544 0.000 37.39 +C(4) 1.137e+00 + CO2 1.053e+00 1.053e+00 0.023 0.023 0.000 35.55 + (CO2)2 4.165e-02 4.166e-02 -1.380 -1.380 0.000 71.09 + HCO3- 7.977e-04 7.718e-04 -3.098 -3.112 -0.014 25.96 + CO3-2 8.511e-11 7.462e-11 -10.070 -10.127 -0.057 -2.26 +H(0) 6.854e-36 + H2 3.427e-36 3.428e-36 -35.465 -35.465 0.000 28.54 +O(0) 1.548e-14 + O2 7.742e-15 7.744e-15 -14.111 -14.111 0.000 31.69 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 104 atm) + + CH4(g) -104.52 -107.54 -3.02 CH4 + CO2(g) 1.79 0.02 -1.77 CO2 Pressure 103.7 atm, phi 0.599 + H2(g) -32.28 -35.47 -3.18 H2 + H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.5 atm, phi 0.268 + O2(g) -11.03 -14.11 -3.08 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 13. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 109.16 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 9.17e-02 liters/mole + P * Vm / RT: 0.37756 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.04 1.086e+02 0.583 9.864e+00 1.085e+01 9.862e-01 +H2O(g) -0.27 5.320e-01 0.241 4.540e-02 5.313e-02 7.732e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.151e+00 1.150e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.109 Charge balance + pe = 12.832 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 381 + Density (g/cm³) = 1.00231 + Volume (L) = 1.04725 + Viscosity (mPa s) = 0.57497 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 8.043e-04 + Mass of water (kg) = 9.990e-01 + Total alkalinity (eq/kg) = 1.221e-09 + Total CO2 (mol/kg) = 1.151e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 109.16 + Electrical balance (eq) = -1.220e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 37 + Total H = 1.109062e+02 + Total O = 5.775348e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.043e-04 7.789e-04 -3.095 -3.109 -0.014 0.00 + OH- 7.802e-11 7.544e-11 -10.108 -10.122 -0.015 -3.92 + H2O 5.551e+01 9.811e-01 1.744 -0.008 0.000 18.15 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -106.401 -106.401 0.000 37.39 +C(4) 1.151e+00 + CO2 1.065e+00 1.065e+00 0.027 0.028 0.000 35.54 + (CO2)2 4.261e-02 4.262e-02 -1.371 -1.370 0.000 71.08 + HCO3- 8.043e-04 7.781e-04 -3.095 -3.109 -0.014 25.97 + CO3-2 8.560e-11 7.500e-11 -10.068 -10.125 -0.057 -2.22 +H(0) 1.315e-35 + H2 6.574e-36 6.575e-36 -35.182 -35.182 0.000 28.54 +O(0) 4.165e-15 + O2 2.083e-15 2.083e-15 -14.681 -14.681 0.000 31.68 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 109 atm) + + CH4(g) -103.38 -106.40 -3.03 CH4 + CO2(g) 1.80 0.03 -1.77 CO2 Pressure 108.6 atm, phi 0.583 + H2(g) -32.00 -35.18 -3.19 H2 + H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.5 atm, phi 0.241 + O2(g) -11.60 -14.68 -3.09 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 14. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 115.10 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 8.41e-02 liters/mole + P * Vm / RT: 0.36486 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.06 1.145e+02 0.564 1.085e+01 1.184e+01 9.855e-01 +H2O(g) -0.22 5.960e-01 0.216 5.313e-02 6.160e-02 8.464e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.166e+00 1.165e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.105 Charge balance + pe = 12.852 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 384 + Density (g/cm³) = 1.00268 + Volume (L) = 1.04734 + Viscosity (mPa s) = 0.57542 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 8.115e-04 + Mass of water (kg) = 9.989e-01 + Total alkalinity (eq/kg) = 1.222e-09 + Total CO2 (mol/kg) = 1.166e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 115.10 + Electrical balance (eq) = -1.220e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 + Total H = 1.108892e+02 + Total O = 5.777398e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.115e-04 7.858e-04 -3.091 -3.105 -0.014 0.00 + OH- 7.771e-11 7.513e-11 -10.110 -10.124 -0.015 -3.93 + H2O 5.551e+01 9.809e-01 1.744 -0.008 0.000 18.14 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -106.526 -106.526 0.000 37.40 +C(4) 1.166e+00 + CO2 1.078e+00 1.078e+00 0.033 0.033 0.000 35.54 + (CO2)2 4.362e-02 4.363e-02 -1.360 -1.360 0.000 71.07 + HCO3- 8.115e-04 7.850e-04 -3.091 -3.105 -0.014 25.99 + CO3-2 8.617e-11 7.547e-11 -10.065 -10.122 -0.058 -2.16 +H(0) 1.215e-35 + H2 6.074e-36 6.075e-36 -35.217 -35.216 0.000 28.53 +O(0) 4.819e-15 + O2 2.410e-15 2.410e-15 -14.618 -14.618 0.000 31.67 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 115 atm) + + CH4(g) -103.50 -106.53 -3.03 CH4 + CO2(g) 1.81 0.03 -1.78 CO2 Pressure 114.5 atm, phi 0.564 + H2(g) -32.03 -35.22 -3.19 H2 + H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.6 atm, phi 0.216 + O2(g) -11.53 -14.62 -3.09 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 15. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 122.58 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 7.76e-02 liters/mole + P * Vm / RT: 0.35861 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.09 1.219e+02 0.542 1.184e+01 1.282e+01 9.840e-01 +H2O(g) -0.17 6.730e-01 0.192 6.160e-02 7.077e-02 9.169e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.182e+00 1.181e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.100 Charge balance + pe = 12.941 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 388 + Density (g/cm³) = 1.00313 + Volume (L) = 1.04741 + Viscosity (mPa s) = 0.57595 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 8.198e-04 + Mass of water (kg) = 9.987e-01 + Total alkalinity (eq/kg) = 1.221e-09 + Total CO2 (mol/kg) = 1.182e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 122.58 + Electrical balance (eq) = -1.220e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 + Total H = 1.108709e+02 + Total O = 5.779678e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.198e-04 7.938e-04 -3.086 -3.100 -0.014 0.00 + OH- 7.740e-11 7.482e-11 -10.111 -10.126 -0.015 -3.93 + H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.14 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.201 -107.201 0.000 37.40 +C(4) 1.182e+00 + CO2 1.092e+00 1.092e+00 0.038 0.038 0.000 35.53 + (CO2)2 4.476e-02 4.477e-02 -1.349 -1.349 0.000 71.05 + HCO3- 8.198e-04 7.930e-04 -3.086 -3.101 -0.014 26.02 + CO3-2 8.689e-11 7.606e-11 -10.061 -10.119 -0.058 -2.10 +H(0) 8.166e-36 + H2 4.083e-36 4.084e-36 -35.389 -35.389 0.000 28.53 +O(0) 1.051e-14 + O2 5.253e-15 5.254e-15 -14.280 -14.280 0.000 31.65 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 123 atm) + + CH4(g) -104.17 -107.20 -3.03 CH4 + CO2(g) 1.82 0.04 -1.78 CO2 Pressure 121.9 atm, phi 0.542 + H2(g) -32.20 -35.39 -3.19 H2 + H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.7 atm, phi 0.192 + O2(g) -11.19 -14.28 -3.09 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 16. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 132.16 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 7.20e-02 liters/mole + P * Vm / RT: 0.35903 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.12 1.314e+02 0.516 1.282e+01 1.380e+01 9.819e-01 +H2O(g) -0.12 7.673e-01 0.170 7.077e-02 8.060e-02 9.828e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.201e+00 1.199e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.095 Charge balance + pe = 13.004 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 392 + Density (g/cm³) = 1.00368 + Volume (L) = 1.04745 + Viscosity (mPa s) = 0.57656 + Activity of water = 0.980 + Ionic strength (mol/kgw) = 8.298e-04 + Mass of water (kg) = 9.985e-01 + Total alkalinity (eq/kg) = 1.222e-09 + Total CO2 (mol/kg) = 1.201e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 132.16 + Electrical balance (eq) = -1.220e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 + Total H = 1.108512e+02 + Total O = 5.782314e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.298e-04 8.033e-04 -3.081 -3.095 -0.014 0.00 + OH- 7.709e-11 7.451e-11 -10.113 -10.128 -0.015 -3.94 + H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.13 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.663 -107.662 0.000 37.41 +C(4) 1.201e+00 + CO2 1.108e+00 1.108e+00 0.044 0.044 0.000 35.52 + (CO2)2 4.606e-02 4.607e-02 -1.337 -1.337 0.000 71.03 + HCO3- 8.298e-04 8.024e-04 -3.081 -3.096 -0.015 26.06 + CO3-2 8.782e-11 7.681e-11 -10.056 -10.115 -0.058 -2.01 +H(0) 6.194e-36 + H2 3.097e-36 3.098e-36 -35.509 -35.509 0.000 28.53 +O(0) 1.790e-14 + O2 8.951e-15 8.953e-15 -14.048 -14.048 0.000 31.63 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 132 atm) + + CH4(g) -104.62 -107.66 -3.04 CH4 + CO2(g) 1.83 0.04 -1.79 CO2 Pressure 131.4 atm, phi 0.516 + H2(g) -32.31 -35.51 -3.20 H2 + H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.8 atm, phi 0.170 + O2(g) -10.95 -14.05 -3.10 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 17. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 144.52 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 6.72e-02 liters/mole + P * Vm / RT: 0.36646 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.16 1.436e+02 0.488 1.380e+01 1.478e+01 9.793e-01 +H2O(g) -0.05 8.845e-01 0.148 8.060e-02 9.102e-02 1.042e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.221e+00 1.219e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.089 Charge balance + pe = 13.053 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 398 + Density (g/cm³) = 1.00438 + Volume (L) = 1.04745 + Viscosity (mPa s) = 0.57730 + Activity of water = 0.980 + Ionic strength (mol/kgw) = 8.417e-04 + Mass of water (kg) = 9.983e-01 + Total alkalinity (eq/kg) = 1.222e-09 + Total CO2 (mol/kg) = 1.221e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 144.52 + Electrical balance (eq) = -1.220e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 44 + Total H = 1.108304e+02 + Total O = 5.785404e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.417e-04 8.147e-04 -3.075 -3.089 -0.014 0.00 + OH- 7.679e-11 7.420e-11 -10.115 -10.130 -0.015 -3.96 + H2O 5.551e+01 9.800e-01 1.744 -0.009 0.000 18.12 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -108.005 -108.005 0.000 37.41 +C(4) 1.221e+00 + CO2 1.125e+00 1.126e+00 0.051 0.051 0.000 35.50 + (CO2)2 4.756e-02 4.757e-02 -1.323 -1.323 0.000 71.01 + HCO3- 8.417e-04 8.138e-04 -3.075 -3.089 -0.015 26.10 + CO3-2 8.902e-11 7.780e-11 -10.051 -10.109 -0.059 -1.91 +H(0) 5.019e-36 + H2 2.510e-36 2.510e-36 -35.600 -35.600 0.000 28.52 +O(0) 2.659e-14 + O2 1.330e-14 1.330e-14 -13.876 -13.876 0.000 31.61 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 145 atm) + + CH4(g) -104.96 -108.01 -3.05 CH4 + CO2(g) 1.85 0.05 -1.79 CO2 Pressure 143.6 atm, phi 0.488 + H2(g) -32.40 -35.60 -3.20 H2 + H2O(g) -0.88 -0.01 0.87 H2O Pressure 0.9 atm, phi 0.148 + O2(g) -10.77 -13.88 -3.10 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 18. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 160.38 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 6.31e-02 liters/mole + P * Vm / RT: 0.38136 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.20 1.593e+02 0.457 1.478e+01 1.576e+01 9.764e-01 +H2O(g) 0.01 1.031e+00 0.129 9.102e-02 1.020e-01 1.094e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.245e+00 1.243e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.082 Charge balance + pe = 12.930 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 404 + Density (g/cm³) = 1.00524 + Volume (L) = 1.04738 + Viscosity (mPa s) = 0.57819 + Activity of water = 0.980 + Ionic strength (mol/kgw) = 8.561e-04 + Mass of water (kg) = 9.981e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 1.245e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 160.38 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 43 + Total H = 1.108085e+02 + Total O = 5.789024e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.561e-04 8.285e-04 -3.067 -3.082 -0.014 0.00 + OH- 7.651e-11 7.391e-11 -10.116 -10.131 -0.015 -3.97 + H2O 5.551e+01 9.797e-01 1.744 -0.009 0.000 18.11 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -106.970 -106.970 0.000 37.42 +C(4) 1.245e+00 + CO2 1.146e+00 1.146e+00 0.059 0.059 0.000 35.49 + (CO2)2 4.929e-02 4.930e-02 -1.307 -1.307 0.000 70.97 + HCO3- 8.561e-04 8.276e-04 -3.067 -3.082 -0.015 26.16 + CO3-2 9.056e-11 7.907e-11 -10.043 -10.102 -0.059 -1.77 +H(0) 8.964e-36 + H2 4.482e-36 4.483e-36 -35.349 -35.348 0.000 28.51 +O(0) 8.076e-15 + O2 4.038e-15 4.039e-15 -14.394 -14.394 0.000 31.58 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 160 atm) + + CH4(g) -103.91 -106.97 -3.06 CH4 + CO2(g) 1.86 0.06 -1.80 CO2 Pressure 159.3 atm, phi 0.457 + H2(g) -32.14 -35.35 -3.21 H2 + H2O(g) -0.88 -0.01 0.87 H2O Pressure 1.0 atm, phi 0.129 + O2(g) -11.28 -14.39 -3.11 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 19. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 180.60 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 5.94e-02 liters/mole + P * Vm / RT: 0.40435 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.25 1.794e+02 0.426 1.576e+01 1.673e+01 9.733e-01 +H2O(g) 0.08 1.215e+00 0.111 1.020e-01 1.133e-01 1.134e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.272e+00 1.270e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.073 Charge balance + pe = 12.959 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 412 + Density (g/cm³) = 1.00631 + Volume (L) = 1.04724 + Viscosity (mPa s) = 0.57925 + Activity of water = 0.979 + Ionic strength (mol/kgw) = 8.735e-04 + Mass of water (kg) = 9.979e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 1.272e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 180.60 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 56 + Total H = 1.107858e+02 + Total O = 5.793238e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.735e-04 8.451e-04 -3.059 -3.073 -0.014 0.00 + OH- 7.627e-11 7.366e-11 -10.118 -10.133 -0.015 -3.99 + H2O 5.551e+01 9.792e-01 1.744 -0.009 0.000 18.09 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.134 -107.134 0.000 37.43 +C(4) 1.272e+00 + CO2 1.169e+00 1.169e+00 0.068 0.068 0.000 35.47 + (CO2)2 5.130e-02 5.131e-02 -1.290 -1.290 0.000 70.93 + HCO3- 8.735e-04 8.441e-04 -3.059 -3.074 -0.015 26.23 + CO3-2 9.255e-11 8.072e-11 -10.034 -10.093 -0.059 -1.59 +H(0) 7.998e-36 + H2 3.999e-36 4.000e-36 -35.398 -35.398 0.000 28.51 +O(0) 9.740e-15 + O2 4.870e-15 4.871e-15 -14.312 -14.312 0.000 31.53 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 181 atm) + + CH4(g) -104.06 -107.13 -3.07 CH4 + CO2(g) 1.88 0.07 -1.82 CO2 Pressure 179.4 atm, phi 0.426 + H2(g) -32.18 -35.40 -3.22 H2 + H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.2 atm, phi 0.111 + O2(g) -11.19 -14.31 -3.12 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 20. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 206.19 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 5.61e-02 liters/mole + P * Vm / RT: 0.43621 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.31 2.047e+02 0.394 1.673e+01 1.770e+01 9.699e-01 +H2O(g) 0.16 1.445e+00 0.095 1.133e-01 1.249e-01 1.161e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.303e+00 1.300e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.063 Charge balance + pe = 13.006 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 421 + Density (g/cm³) = 1.00763 + Volume (L) = 1.04697 + Viscosity (mPa s) = 0.58051 + Activity of water = 0.979 + Ionic strength (mol/kgw) = 8.944e-04 + Mass of water (kg) = 9.977e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 1.303e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 206.19 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 65 + Total H = 1.107626e+02 + Total O = 5.798099e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.944e-04 8.650e-04 -3.048 -3.063 -0.015 0.00 + OH- 7.611e-11 7.347e-11 -10.119 -10.134 -0.015 -4.02 + H2O 5.551e+01 9.787e-01 1.744 -0.009 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.434 -107.434 0.000 37.44 +C(4) 1.303e+00 + CO2 1.195e+00 1.195e+00 0.077 0.077 0.000 35.44 + (CO2)2 5.359e-02 5.360e-02 -1.271 -1.271 0.000 70.88 + HCO3- 8.944e-04 8.641e-04 -3.048 -3.063 -0.015 26.32 + CO3-2 9.511e-11 8.283e-11 -10.022 -10.082 -0.060 -1.38 +H(0) 6.572e-36 + H2 3.286e-36 3.287e-36 -35.483 -35.483 0.000 28.49 +O(0) 1.370e-14 + O2 6.852e-15 6.853e-15 -14.164 -14.164 0.000 31.48 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 206 atm) + + CH4(g) -104.35 -107.43 -3.09 CH4 + CO2(g) 1.91 0.08 -1.83 CO2 Pressure 204.7 atm, phi 0.394 + H2(g) -32.25 -35.48 -3.23 H2 + H2O(g) -0.86 -0.01 0.86 H2O Pressure 1.4 atm, phi 0.095 + O2(g) -11.03 -14.16 -3.14 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 21. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 238.31 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 5.32e-02 liters/mole + P * Vm / RT: 0.47795 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.37 2.366e+02 0.365 1.770e+01 1.867e+01 9.664e-01 +H2O(g) 0.24 1.731e+00 0.081 1.249e-01 1.366e-01 1.171e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.337e+00 1.333e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.051 Charge balance + pe = 13.077 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 432 + Density (g/cm³) = 1.00924 + Volume (L) = 1.04656 + Viscosity (mPa s) = 0.58202 + Activity of water = 0.978 + Ionic strength (mol/kgw) = 9.196e-04 + Mass of water (kg) = 9.975e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 1.337e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 238.31 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 75 + Total H = 1.107392e+02 + Total O = 5.803656e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.196e-04 8.890e-04 -3.036 -3.051 -0.015 0.00 + OH- 7.605e-11 7.339e-11 -10.119 -10.134 -0.015 -4.04 + H2O 5.551e+01 9.782e-01 1.744 -0.010 0.000 18.05 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.915 -107.915 0.000 37.46 +C(4) 1.337e+00 + CO2 1.223e+00 1.224e+00 0.088 0.088 0.000 35.41 + (CO2)2 5.620e-02 5.621e-02 -1.250 -1.250 0.000 70.81 + HCO3- 9.196e-04 8.880e-04 -3.036 -3.052 -0.015 26.43 + CO3-2 9.837e-11 8.553e-11 -10.007 -10.068 -0.061 -1.11 +H(0) 4.838e-36 + H2 2.419e-36 2.419e-36 -35.616 -35.616 0.000 28.48 +O(0) 2.372e-14 + O2 1.186e-14 1.186e-14 -13.926 -13.926 0.000 31.42 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 238 atm) + + CH4(g) -104.81 -107.92 -3.10 CH4 + CO2(g) 1.94 0.09 -1.85 CO2 Pressure 236.6 atm, phi 0.365 + H2(g) -32.37 -35.62 -3.25 H2 + H2O(g) -0.86 -0.01 0.85 H2O Pressure 1.7 atm, phi 0.081 + O2(g) -10.77 -13.93 -3.15 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 22. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 278.39 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 5.06e-02 liters/mole + P * Vm / RT: 0.53082 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.44 2.763e+02 0.338 1.867e+01 1.963e+01 9.627e-01 +H2O(g) 0.32 2.086e+00 0.069 1.366e-01 1.482e-01 1.162e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.374e+00 1.371e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.037 Charge balance + pe = 13.058 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 446 + Density (g/cm³) = 1.01120 + Volume (L) = 1.04594 + Viscosity (mPa s) = 0.58381 + Activity of water = 0.978 + Ionic strength (mol/kgw) = 9.498e-04 + Mass of water (kg) = 9.973e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 1.374e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 278.39 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 86 + Total H = 1.107160e+02 + Total O = 5.809945e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.498e-04 9.178e-04 -3.022 -3.037 -0.015 0.00 + OH- 7.616e-11 7.346e-11 -10.118 -10.134 -0.016 -4.08 + H2O 5.551e+01 9.776e-01 1.744 -0.010 0.000 18.02 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.667 -107.667 0.000 37.48 +C(4) 1.374e+00 + CO2 1.255e+00 1.255e+00 0.099 0.099 0.000 35.37 + (CO2)2 5.915e-02 5.916e-02 -1.228 -1.228 0.000 70.73 + HCO3- 9.498e-04 9.167e-04 -3.022 -3.038 -0.015 26.56 + CO3-2 1.025e-10 8.898e-11 -9.989 -10.051 -0.062 -0.79 +H(0) 5.390e-36 + H2 2.695e-36 2.695e-36 -35.569 -35.569 0.000 28.46 +O(0) 1.765e-14 + O2 8.823e-15 8.825e-15 -14.054 -14.054 0.000 31.34 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 278 atm) + + CH4(g) -104.54 -107.67 -3.13 CH4 + CO2(g) 1.97 0.10 -1.87 CO2 Pressure 276.3 atm, phi 0.338 + H2(g) -32.30 -35.57 -3.27 H2 + H2O(g) -0.84 -0.01 0.83 H2O Pressure 2.1 atm, phi 0.069 + O2(g) -10.88 -14.05 -3.17 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 23. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 328.12 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.82e-02 liters/mole + P * Vm / RT: 0.59639 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.51 3.256e+02 0.315 1.963e+01 2.059e+01 9.591e-01 +H2O(g) 0.40 2.523e+00 0.059 1.482e-01 1.595e-01 1.130e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.416e+00 1.412e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.021 Charge balance + pe = 14.519 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 463 + Density (g/cm³) = 1.01357 + Volume (L) = 1.04507 + Viscosity (mPa s) = 0.58594 + Activity of water = 0.977 + Ionic strength (mol/kgw) = 9.860e-04 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 1.416e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 328.12 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 43 (144 overall) + Total H = 1.106934e+02 + Total O = 5.816996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.860e-04 9.524e-04 -3.006 -3.021 -0.015 0.00 + OH- 7.650e-11 7.375e-11 -10.116 -10.132 -0.016 -4.12 + H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 17.98 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.243 -119.243 0.000 37.50 +C(4) 1.416e+00 + CO2 1.290e+00 1.290e+00 0.111 0.111 0.000 35.32 + (CO2)2 6.246e-02 6.248e-02 -1.204 -1.204 0.000 70.63 + HCO3- 9.860e-04 9.512e-04 -3.006 -3.022 -0.016 26.72 + CO3-2 1.078e-10 9.339e-11 -9.967 -10.030 -0.062 -0.39 +H(0) 6.592e-39 + H2 3.296e-39 3.297e-39 -38.482 -38.482 0.000 28.45 +O(0) 1.069e-08 + O2 5.344e-09 5.345e-09 -8.272 -8.272 0.000 31.25 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 328 atm) + + CH4(g) -116.08 -119.24 -3.16 CH4 + CO2(g) 2.01 0.11 -1.90 CO2 Pressure 325.6 atm, phi 0.315 + H2(g) -35.19 -38.48 -3.29 H2 + H2O(g) -0.83 -0.01 0.82 H2O Pressure 2.5 atm, phi 0.059 + O2(g) -5.07 -8.27 -3.20 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 24. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 389.62 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.61e-02 liters/mole + P * Vm / RT: 0.67665 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.59 3.866e+02 0.296 2.059e+01 2.154e+01 9.555e-01 +H2O(g) 0.48 3.055e+00 0.050 1.595e-01 1.702e-01 1.071e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.461e+00 1.456e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.003 Charge balance + pe = 14.536 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 482 + Density (g/cm³) = 1.01643 + Volume (L) = 1.04387 + Viscosity (mPa s) = 0.58847 + Activity of water = 0.976 + Ionic strength (mol/kgw) = 1.030e-03 + Mass of water (kg) = 9.969e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 1.461e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 389.62 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 35 (136 overall) + Total H = 1.106719e+02 + Total O = 5.824829e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.030e-03 9.938e-04 -2.987 -3.003 -0.015 0.00 + OH- 7.716e-11 7.434e-11 -10.113 -10.129 -0.016 -4.17 + H2O 5.551e+01 9.763e-01 1.744 -0.010 0.000 17.94 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.260 -119.260 0.000 37.52 +C(4) 1.461e+00 + CO2 1.327e+00 1.328e+00 0.123 0.123 0.000 35.26 + (CO2)2 6.615e-02 6.616e-02 -1.179 -1.179 0.000 70.51 + HCO3- 1.030e-03 9.926e-04 -2.987 -3.003 -0.016 26.91 + CO3-2 1.147e-10 9.905e-11 -9.941 -10.004 -0.064 0.08 +H(0) 6.203e-39 + H2 3.102e-39 3.102e-39 -38.508 -38.508 0.000 28.42 +O(0) 1.069e-08 + O2 5.345e-09 5.346e-09 -8.272 -8.272 0.000 31.14 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 390 atm) + + CH4(g) -116.06 -119.26 -3.20 CH4 + CO2(g) 2.06 0.12 -1.94 CO2 Pressure 386.6 atm, phi 0.296 + H2(g) -35.19 -38.51 -3.32 H2 + H2O(g) -0.81 -0.01 0.80 H2O Pressure 3.1 atm, phi 0.050 + O2(g) -5.04 -8.27 -3.23 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 25. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 465.50 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.41e-02 liters/mole + P * Vm / RT: 0.77414 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.66 4.618e+02 0.282 2.154e+01 2.250e+01 9.520e-01 +H2O(g) 0.57 3.696e+00 0.044 1.702e-01 1.801e-01 9.820e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.509e+00 1.504e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.981 Charge balance + pe = 14.556 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 507 + Density (g/cm³) = 1.01986 + Volume (L) = 1.04226 + Viscosity (mPa s) = 0.59150 + Activity of water = 0.976 + Ionic strength (mol/kgw) = 1.082e-03 + Mass of water (kg) = 9.967e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 1.509e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 465.50 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 36 (137 overall) + Total H = 1.106523e+02 + Total O = 5.833442e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.082e-03 1.044e-03 -2.966 -2.981 -0.016 0.00 + OH- 7.827e-11 7.534e-11 -10.106 -10.123 -0.017 -4.22 + H2O 5.551e+01 9.755e-01 1.744 -0.011 0.000 17.88 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.283 -119.283 0.000 37.55 +C(4) 1.509e+00 + CO2 1.368e+00 1.368e+00 0.136 0.136 0.000 35.18 + (CO2)2 7.022e-02 7.023e-02 -1.154 -1.153 0.000 70.37 + HCO3- 1.082e-03 1.042e-03 -2.966 -2.982 -0.016 27.14 + CO3-2 1.235e-10 1.063e-10 -9.909 -9.973 -0.065 0.64 +H(0) 5.756e-39 + H2 2.878e-39 2.879e-39 -38.541 -38.541 0.000 28.39 +O(0) 1.069e-08 + O2 5.346e-09 5.347e-09 -8.272 -8.272 0.000 31.01 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 466 atm) + + CH4(g) -116.04 -119.28 -3.25 CH4 + CO2(g) 2.11 0.14 -1.98 CO2 Pressure 461.8 atm, phi 0.282 + H2(g) -35.19 -38.54 -3.35 H2 + H2O(g) -0.79 -0.01 0.78 H2O Pressure 3.7 atm, phi 0.044 + O2(g) -5.01 -8.27 -3.27 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 26. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 559.09 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.23e-02 liters/mole + P * Vm / RT: 0.89211 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.74 5.546e+02 0.274 2.250e+01 2.344e+01 9.489e-01 +H2O(g) 0.65 4.463e+00 0.039 1.801e-01 1.886e-01 8.575e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.561e+00 1.555e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.957 Charge balance + pe = 14.579 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 536 + Density (g/cm³) = 1.02395 + Volume (L) = 1.04014 + Viscosity (mPa s) = 0.59512 + Activity of water = 0.975 + Ionic strength (mol/kgw) = 1.146e-03 + Mass of water (kg) = 9.966e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 1.561e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 559.09 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 36 (137 overall) + Total H = 1.106352e+02 + Total O = 5.842814e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.146e-03 1.104e-03 -2.941 -2.957 -0.016 0.00 + OH- 7.998e-11 7.693e-11 -10.097 -10.114 -0.017 -4.28 + H2O 5.551e+01 9.747e-01 1.744 -0.011 0.000 17.82 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.314 -119.314 0.000 37.58 +C(4) 1.561e+00 + CO2 1.410e+00 1.410e+00 0.149 0.149 0.000 35.10 + (CO2)2 7.466e-02 7.468e-02 -1.127 -1.127 0.000 70.20 + HCO3- 1.146e-03 1.103e-03 -2.941 -2.958 -0.017 27.41 + CO3-2 1.349e-10 1.158e-10 -9.870 -9.936 -0.066 1.29 +H(0) 5.251e-39 + H2 2.626e-39 2.626e-39 -38.581 -38.581 0.000 28.36 +O(0) 1.069e-08 + O2 5.347e-09 5.348e-09 -8.272 -8.272 0.000 30.85 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 559 atm) + + CH4(g) -116.01 -119.31 -3.30 CH4 + CO2(g) 2.18 0.15 -2.03 CO2 Pressure 554.6 atm, phi 0.274 + H2(g) -35.19 -38.58 -3.40 H2 + H2O(g) -0.76 -0.01 0.75 H2O Pressure 4.5 atm, phi 0.039 + O2(g) -4.96 -8.27 -3.31 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 27. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 674.65 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.07e-02 liters/mole + P * Vm / RT: 1.03479 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.83 6.693e+02 0.272 2.344e+01 2.439e+01 9.462e-01 +H2O(g) 0.73 5.366e+00 0.035 1.886e-01 1.956e-01 6.925e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.615e+00 1.609e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.929 Charge balance + pe = 14.605 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 572 + Density (g/cm³) = 1.02885 + Volume (L) = 1.03737 + Viscosity (mPa s) = 0.59952 + Activity of water = 0.974 + Ionic strength (mol/kgw) = 1.223e-03 + Mass of water (kg) = 9.965e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 1.615e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 674.65 + Electrical balance (eq) = -1.214e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 36 (137 overall) + Total H = 1.106213e+02 + Total O = 5.852887e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.223e-03 1.178e-03 -2.913 -2.929 -0.016 0.00 + OH- 8.256e-11 7.933e-11 -10.083 -10.101 -0.017 -4.35 + H2O 5.551e+01 9.739e-01 1.744 -0.011 0.000 17.74 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.355 -119.355 0.000 37.61 +C(4) 1.615e+00 + CO2 1.455e+00 1.455e+00 0.163 0.163 0.000 35.00 + (CO2)2 7.945e-02 7.947e-02 -1.100 -1.100 0.000 69.99 + HCO3- 1.223e-03 1.176e-03 -2.913 -2.930 -0.017 27.73 + CO3-2 1.500e-10 1.283e-10 -9.824 -9.892 -0.068 2.06 +H(0) 4.690e-39 + H2 2.345e-39 2.346e-39 -38.630 -38.630 0.000 28.33 +O(0) 1.069e-08 + O2 5.347e-09 5.349e-09 -8.272 -8.272 0.000 30.67 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 675 atm) + + CH4(g) -115.98 -119.35 -3.37 CH4 + CO2(g) 2.26 0.16 -2.10 CO2 Pressure 669.3 atm, phi 0.272 + H2(g) -35.18 -38.63 -3.45 H2 + H2O(g) -0.73 -0.01 0.72 H2O Pressure 5.4 atm, phi 0.035 + O2(g) -4.90 -8.27 -3.37 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 28. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 817.86 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 3.92e-02 liters/mole + P * Vm / RT: 1.20781 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.91 8.114e+02 0.278 2.439e+01 2.534e+01 9.443e-01 +H2O(g) 0.81 6.418e+00 0.032 1.956e-01 2.004e-01 4.813e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.671e+00 1.665e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.897 Charge balance + pe = 14.634 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 616 + Density (g/cm³) = 1.03468 + Volume (L) = 1.03381 + Viscosity (mPa s) = 0.60489 + Activity of water = 0.973 + Ionic strength (mol/kgw) = 1.318e-03 + Mass of water (kg) = 9.964e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 1.671e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 817.86 + Electrical balance (eq) = -1.214e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 36 (137 overall) + Total H = 1.106117e+02 + Total O = 5.863555e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.318e-03 1.268e-03 -2.880 -2.897 -0.017 0.00 + OH- 8.639e-11 8.290e-11 -10.064 -10.081 -0.018 -4.43 + H2O 5.551e+01 9.730e-01 1.744 -0.012 0.000 17.64 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.408 -119.408 0.000 37.65 +C(4) 1.671e+00 + CO2 1.501e+00 1.501e+00 0.176 0.176 0.000 34.88 + (CO2)2 8.454e-02 8.456e-02 -1.073 -1.073 0.000 69.76 + HCO3- 1.318e-03 1.266e-03 -2.880 -2.898 -0.017 28.09 + CO3-2 1.703e-10 1.450e-10 -9.769 -9.839 -0.070 2.95 +H(0) 4.080e-39 + H2 2.040e-39 2.041e-39 -38.690 -38.690 0.000 28.28 +O(0) 1.070e-08 + O2 5.348e-09 5.349e-09 -8.272 -8.272 0.000 30.47 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 818 atm) + + CH4(g) -115.94 -119.41 -3.46 CH4 + CO2(g) 2.35 0.18 -2.18 CO2 Pressure 811.4 atm, phi 0.278 + H2(g) -35.18 -38.69 -3.51 H2 + H2O(g) -0.69 -0.01 0.68 H2O Pressure 6.4 atm, phi 0.032 + O2(g) -4.83 -8.27 -3.44 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 29. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 996.34 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 3.78e-02 liters/mole + P * Vm / RT: 1.41885 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 3.00 9.887e+02 0.296 2.534e+01 2.628e+01 9.435e-01 +H2O(g) 0.88 7.621e+00 0.030 2.004e-01 2.025e-01 2.166e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.728e+00 1.721e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.860 Charge balance + pe = 14.667 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 670 + Density (g/cm³) = 1.04167 + Volume (L) = 1.02922 + Viscosity (mPa s) = 0.61160 + Activity of water = 0.972 + Ionic strength (mol/kgw) = 1.435e-03 + Mass of water (kg) = 9.963e-01 + Total alkalinity (eq/kg) = 1.220e-09 + Total CO2 (mol/kg) = 1.728e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 996.34 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 42 (143 overall) + Total H = 1.106074e+02 + Total O = 5.874637e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.435e-03 1.379e-03 -2.843 -2.860 -0.017 0.00 + OH- 9.204e-11 8.821e-11 -10.036 -10.054 -0.018 -4.50 + H2O 5.551e+01 9.721e-01 1.744 -0.012 0.000 17.53 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.478 -119.478 0.000 37.68 +C(4) 1.728e+00 + CO2 1.547e+00 1.547e+00 0.189 0.189 0.000 34.74 + (CO2)2 8.981e-02 8.984e-02 -1.047 -1.047 0.000 69.48 + HCO3- 1.435e-03 1.377e-03 -2.843 -2.861 -0.018 28.52 + CO3-2 1.982e-10 1.679e-10 -9.703 -9.775 -0.072 3.97 +H(0) 3.431e-39 + H2 1.716e-39 1.716e-39 -38.766 -38.765 0.000 28.24 +O(0) 1.070e-08 + O2 5.348e-09 5.350e-09 -8.272 -8.272 0.000 30.24 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 996 atm) + + CH4(g) -115.90 -119.48 -3.57 CH4 + CO2(g) 2.47 0.19 -2.28 CO2 Pressure 988.7 atm, phi 0.296 + H2(g) -35.17 -38.77 -3.60 H2 + H2O(g) -0.64 -0.01 0.63 H2O Pressure 7.6 atm, phi 0.030 + O2(g) -4.75 -8.27 -3.52 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 30. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1220.78 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 3.65e-02 liters/mole + P * Vm / RT: 1.67866 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 3.08 1.212e+03 0.331 2.628e+01 2.722e+01 9.445e-01 +H2O(g) 0.95 8.967e+00 0.029 2.025e-01 2.014e-01 -1.108e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.783e+00 1.777e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.818 Charge balance + pe = 14.705 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 739 + Density (g/cm³) = 1.05008 + Volume (L) = 1.02332 + Viscosity (mPa s) = 0.62017 + Activity of water = 0.971 + Ionic strength (mol/kgw) = 1.583e-03 + Mass of water (kg) = 9.963e-01 + Total alkalinity (eq/kg) = 1.220e-09 + Total CO2 (mol/kg) = 1.783e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 1220.78 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 55 (156 overall) + Total H = 1.106096e+02 + Total O = 5.885843e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.583e-03 1.519e-03 -2.801 -2.818 -0.018 0.00 + OH- 1.005e-10 9.618e-11 -9.998 -10.017 -0.019 -4.59 + H2O 5.551e+01 9.713e-01 1.744 -0.013 0.000 17.39 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.569 -119.569 0.000 37.71 +C(4) 1.783e+00 + CO2 1.592e+00 1.592e+00 0.202 0.202 0.000 34.57 + (CO2)2 9.511e-02 9.514e-02 -1.022 -1.022 0.000 69.15 + HCO3- 1.583e-03 1.516e-03 -2.801 -2.819 -0.019 29.00 + CO3-2 2.378e-10 2.002e-10 -9.624 -9.699 -0.075 5.14 +H(0) 2.761e-39 + H2 1.381e-39 1.381e-39 -38.860 -38.860 0.000 28.18 +O(0) 1.070e-08 + O2 5.348e-09 5.350e-09 -8.272 -8.272 0.000 29.97 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 1221 atm) + + CH4(g) -115.86 -119.57 -3.71 CH4 + CO2(g) 2.60 0.20 -2.40 CO2 Pressure 1211.8 atm, phi 0.331 + H2(g) -35.16 -38.86 -3.70 H2 + H2O(g) -0.58 -0.01 0.57 H2O Pressure 9.0 atm, phi 0.029 + O2(g) -4.64 -8.27 -3.63 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. +------------------------------------ + + USE solution 1 + USE gas_phase 1 + REACTION + CO2 1 + 0 27*1 + REACTION_TEMPERATURE 3 + 75 + USER_GRAPH 2 + -active false + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass), +but is not in solution or other phases. +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 0.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.38 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 7.50e+01 liters/mole + P * Vm / RT: 0.99605 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) -99.99 0.000e+00 0.331 0.000e+00 0.000e+00 0.000e+00 +H2O(g) -0.42 3.792e-01 0.996 0.000e+00 1.332e-02 1.332e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Pure water + +----------------------------Description of solution---------------------------- + + pH = 6.344 Charge balance + pe = 7.913 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 0 + Density (g/cm³) = 0.97481 + Volume (L) = 1.02560 + Viscosity (mPa s) = 0.37740 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.534e-07 + Mass of water (kg) = 9.998e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Temperature (°C) = 75.00 + Pressure (atm) = 0.38 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.13 + Iterations = 18 + Total H = 1.109858e+02 + Total O = 5.549289e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.540e-07 4.536e-07 -6.343 -6.343 -0.000 -4.48 + H+ 4.528e-07 4.524e-07 -6.344 -6.344 -0.000 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.48 +H(0) 2.829e-32 + H2 1.415e-32 1.415e-32 -31.849 -31.849 0.000 28.58 +O(0) 2.745e-15 + O2 1.372e-15 1.372e-15 -14.863 -14.863 0.000 32.99 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 0 atm) + + H2(g) -28.72 -31.85 -3.13 H2 + H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.996 + O2(g) -11.76 -14.86 -3.10 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 2. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 20.33 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.30e+00 liters/mole + P * Vm / RT: 0.92840 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.30 1.989e+01 0.933 0.000e+00 7.501e-01 7.501e-01 +H2O(g) -0.36 4.356e-01 0.874 1.332e-02 1.642e-02 3.100e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.500e-01 2.499e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.465 Charge balance + pe = 10.797 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 215 + Density (g/cm³) = 0.97762 + Volume (L) = 1.03384 + Viscosity (mPa s) = 0.38078 + Activity of water = 0.996 + Ionic strength (mol/kgw) = 3.505e-04 + Mass of water (kg) = 9.997e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 2.500e-01 + Temperature (°C) = 75.00 + Pressure (atm) = 20.33 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 33 + Total H = 1.109796e+02 + Total O = 5.598962e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 3.505e-04 3.426e-04 -3.455 -3.465 -0.010 0.00 + OH- 6.206e-10 6.060e-10 -9.207 -9.218 -0.010 -4.53 + H2O 5.551e+01 9.958e-01 1.744 -0.002 0.000 18.46 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -96.527 -96.527 0.000 39.08 +C(4) 2.500e-01 + CO2 2.422e-01 2.422e-01 -0.616 -0.616 0.000 37.04 + (CO2)2 3.732e-03 3.732e-03 -2.428 -2.428 0.000 74.08 + HCO3- 3.505e-04 3.424e-04 -3.455 -3.465 -0.010 25.25 + CO3-2 8.398e-11 7.645e-11 -10.076 -10.117 -0.041 -4.80 +H(0) 2.704e-32 + H2 1.352e-32 1.352e-32 -31.869 -31.869 0.000 28.57 +O(0) 2.875e-15 + O2 1.437e-15 1.437e-15 -14.842 -14.842 0.000 32.93 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 20 atm) + + CH4(g) -93.50 -96.53 -3.02 CH4 + CO2(g) 1.27 -0.62 -1.88 CO2 Pressure 19.9 atm, phi 0.933 + H2(g) -28.73 -31.87 -3.14 H2 + H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.874 + O2(g) -11.73 -14.84 -3.11 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 3. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 38.71 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 6.37e-01 liters/mole + P * Vm / RT: 0.86253 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.58 3.821e+01 0.875 7.501e-01 1.551e+00 8.005e-01 +H2O(g) -0.30 4.993e-01 0.769 1.642e-02 2.026e-02 3.838e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 4.496e-01 4.494e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.339 Charge balance + pe = 2.019 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 284 + Density (g/cm³) = 0.97995 + Volume (L) = 1.04028 + Viscosity (mPa s) = 0.38322 + Activity of water = 0.993 + Ionic strength (mol/kgw) = 4.703e-04 + Mass of water (kg) = 9.996e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 4.496e-01 + Temperature (°C) = 75.00 + Pressure (atm) = 38.71 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 35 + Total H = 1.109719e+02 + Total O = 5.638485e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 4.703e-04 4.580e-04 -3.328 -3.339 -0.011 0.00 + OH- 4.712e-10 4.585e-10 -9.327 -9.339 -0.012 -4.59 + H2O 5.551e+01 9.925e-01 1.744 -0.003 0.000 18.45 +C(-4) 8.775e-26 + CH4 8.775e-26 8.775e-26 -25.057 -25.057 0.000 39.07 +C(4) 4.496e-01 + CO2 4.260e-01 4.261e-01 -0.371 -0.371 0.000 37.01 + (CO2)2 1.155e-02 1.155e-02 -1.937 -1.937 0.000 74.01 + HCO3- 4.703e-04 4.577e-04 -3.328 -3.339 -0.012 25.34 + CO3-2 8.682e-11 7.791e-11 -10.061 -10.108 -0.047 -4.59 +H(0) 1.707e-14 + H2 8.536e-15 8.537e-15 -14.069 -14.069 0.000 28.56 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.461 -50.461 0.000 32.88 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 39 atm) + + CH4(g) -22.02 -25.06 -3.04 CH4 + CO2(g) 1.52 -0.37 -1.89 CO2 Pressure 38.2 atm, phi 0.875 + H2(g) -10.92 -14.07 -3.15 H2 + H2O(g) -0.42 -0.00 0.41 H2O Pressure 0.5 atm, phi 0.769 + O2(g) -47.34 -50.46 -3.12 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 4. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 55.38 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.13e-01 liters/mole + P * Vm / RT: 0.80090 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.74 5.481e+01 0.825 1.551e+00 2.395e+00 8.448e-01 +H2O(g) -0.24 5.707e-01 0.679 2.026e-02 2.494e-02 4.679e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 6.050e-01 6.047e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.275 Charge balance + pe = 1.995 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 326 + Density (g/cm³) = 0.98185 + Volume (L) = 1.04514 + Viscosity (mPa s) = 0.38514 + Activity of water = 0.990 + Ionic strength (mol/kgw) = 5.462e-04 + Mass of water (kg) = 9.995e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 6.050e-01 + Temperature (°C) = 75.00 + Pressure (atm) = 55.38 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 + Total H = 1.109626e+02 + Total O = 5.669067e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 5.461e-04 5.309e-04 -3.263 -3.275 -0.012 0.00 + OH- 4.119e-10 3.999e-10 -9.385 -9.398 -0.013 -4.64 + H2O 5.551e+01 9.901e-01 1.744 -0.004 0.000 18.43 +C(-4) 5.788e-25 + CH4 5.788e-25 5.789e-25 -24.237 -24.237 0.000 39.07 +C(4) 6.050e-01 + CO2 5.640e-01 5.640e-01 -0.249 -0.249 0.000 36.98 + (CO2)2 2.024e-02 2.024e-02 -1.694 -1.694 0.000 73.95 + HCO3- 5.462e-04 5.305e-04 -3.263 -3.275 -0.013 25.42 + CO3-2 8.903e-11 7.926e-11 -10.050 -10.101 -0.050 -4.41 +H(0) 2.520e-14 + H2 1.260e-14 1.260e-14 -13.900 -13.900 0.000 28.55 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.815 -50.815 0.000 32.83 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 55 atm) + + CH4(g) -21.19 -24.24 -3.05 CH4 + CO2(g) 1.66 -0.25 -1.90 CO2 Pressure 54.8 atm, phi 0.825 + H2(g) -10.74 -13.90 -3.16 H2 + H2O(g) -0.41 -0.00 0.41 H2O Pressure 0.6 atm, phi 0.679 + O2(g) -47.69 -50.81 -3.13 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 5. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 70.32 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 3.02e-01 liters/mole + P * Vm / RT: 0.74429 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.84 6.967e+01 0.782 2.395e+00 3.277e+00 8.813e-01 +H2O(g) -0.19 6.497e-01 0.601 2.494e-02 3.056e-02 5.615e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 7.238e-01 7.234e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.236 Charge balance + pe = 2.005 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 354 + Density (g/cm³) = 0.98339 + Volume (L) = 1.04871 + Viscosity (mPa s) = 0.38665 + Activity of water = 0.988 + Ionic strength (mol/kgw) = 5.986e-04 + Mass of water (kg) = 9.994e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 7.238e-01 + Temperature (°C) = 75.00 + Pressure (atm) = 70.32 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 23 + Total H = 1.109513e+02 + Total O = 5.692251e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 5.986e-04 5.812e-04 -3.223 -3.236 -0.013 0.00 + OH- 3.806e-10 3.691e-10 -9.419 -9.433 -0.013 -4.69 + H2O 5.551e+01 9.882e-01 1.744 -0.005 0.000 18.42 +C(-4) 1.164e-24 + CH4 1.164e-24 1.164e-24 -23.934 -23.934 0.000 39.07 +C(4) 7.238e-01 + CO2 6.667e-01 6.667e-01 -0.176 -0.176 0.000 36.95 + (CO2)2 2.828e-02 2.829e-02 -1.548 -1.548 0.000 73.90 + HCO3- 5.986e-04 5.807e-04 -3.223 -3.236 -0.013 25.49 + CO3-2 9.086e-11 8.049e-11 -10.042 -10.094 -0.053 -4.25 +H(0) 2.847e-14 + H2 1.423e-14 1.424e-14 -13.847 -13.847 0.000 28.54 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.934 -50.934 0.000 32.79 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 70 atm) + + CH4(g) -20.88 -23.93 -3.05 CH4 + CO2(g) 1.74 -0.18 -1.91 CO2 Pressure 69.7 atm, phi 0.782 + H2(g) -10.68 -13.85 -3.16 H2 + H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.6 atm, phi 0.601 + O2(g) -47.80 -50.93 -3.13 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 6. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 83.65 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 2.37e-01 liters/mole + P * Vm / RT: 0.69321 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.92 8.291e+01 0.746 3.277e+00 4.186e+00 9.098e-01 +H2O(g) -0.13 7.364e-01 0.534 3.056e-02 3.718e-02 6.627e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 8.142e-01 8.136e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.209 Charge balance + pe = 1.984 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 374 + Density (g/cm³) = 0.98464 + Volume (L) = 1.05128 + Viscosity (mPa s) = 0.38784 + Activity of water = 0.987 + Ionic strength (mol/kgw) = 6.364e-04 + Mass of water (kg) = 9.993e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 8.142e-01 + Temperature (°C) = 75.00 + Pressure (atm) = 83.65 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 20 + Total H = 1.109381e+02 + Total O = 5.709630e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.364e-04 6.174e-04 -3.196 -3.209 -0.013 0.00 + OH- 3.620e-10 3.507e-10 -9.441 -9.455 -0.014 -4.73 + H2O 5.551e+01 9.867e-01 1.744 -0.006 0.000 18.41 +C(-4) 3.073e-24 + CH4 3.073e-24 3.073e-24 -23.512 -23.512 0.000 39.07 +C(4) 8.142e-01 + CO2 7.432e-01 7.433e-01 -0.129 -0.129 0.000 36.92 + (CO2)2 3.515e-02 3.516e-02 -1.454 -1.454 0.000 73.85 + HCO3- 6.364e-04 6.169e-04 -3.196 -3.210 -0.014 25.55 + CO3-2 9.243e-11 8.159e-11 -10.034 -10.088 -0.054 -4.11 +H(0) 3.498e-14 + H2 1.749e-14 1.749e-14 -13.757 -13.757 0.000 28.54 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -51.125 -51.125 0.000 32.75 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 84 atm) + + CH4(g) -20.45 -23.51 -3.06 CH4 + CO2(g) 1.79 -0.13 -1.92 CO2 Pressure 82.9 atm, phi 0.746 + H2(g) -10.59 -13.76 -3.17 H2 + H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.7 atm, phi 0.534 + O2(g) -47.99 -51.13 -3.14 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 7. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 95.56 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.94e-01 liters/mole + P * Vm / RT: 0.64796 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.98 9.473e+01 0.714 4.186e+00 5.117e+00 9.311e-01 +H2O(g) -0.08 8.308e-01 0.476 3.718e-02 4.488e-02 7.699e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 8.833e-01 8.825e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.191 Charge balance + pe = 1.945 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 389 + Density (g/cm³) = 0.98568 + Volume (L) = 1.05312 + Viscosity (mPa s) = 0.38880 + Activity of water = 0.986 + Ionic strength (mol/kgw) = 6.648e-04 + Mass of water (kg) = 9.992e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 8.833e-01 + Temperature (°C) = 75.00 + Pressure (atm) = 95.56 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 - Total H = 1.109769e+02 - Total O = 5.751290e+01 + Iterations = 24 + Total H = 1.109227e+02 + Total O = 5.722642e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.453e-04 7.226e-04 -3.128 -3.141 -0.013 0.00 - OH- 8.202e-11 7.941e-11 -10.086 -10.100 -0.014 -3.89 - H2O 5.551e+01 9.833e-01 1.744 -0.007 0.000 18.17 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -105.271 -105.271 0.000 37.38 -C(4) 1.013e+00 - CO2 9.448e-01 9.449e-01 -0.025 -0.025 0.000 35.58 - (CO2)2 3.351e-02 3.352e-02 -1.475 -1.475 0.000 71.15 - HCO3- 7.453e-04 7.219e-04 -3.128 -3.142 -0.014 25.86 - CO3-2 8.247e-11 7.259e-11 -10.084 -10.139 -0.055 -2.50 -H(0) 2.659e-35 - H2 1.330e-35 1.330e-35 -34.876 -34.876 0.000 28.55 -O(0) 1.088e-15 - O2 5.440e-16 5.441e-16 -15.264 -15.264 0.000 31.75 + H+ 6.648e-04 6.445e-04 -3.177 -3.191 -0.013 0.00 + OH- 3.500e-10 3.389e-10 -9.456 -9.470 -0.014 -4.77 + H2O 5.551e+01 9.857e-01 1.744 -0.006 0.000 18.40 +C(-4) 9.441e-24 + CH4 9.441e-24 9.442e-24 -23.025 -23.025 0.000 39.06 +C(4) 8.833e-01 + CO2 8.010e-01 8.010e-01 -0.096 -0.096 0.000 36.90 + (CO2)2 4.082e-02 4.083e-02 -1.389 -1.389 0.000 73.80 + HCO3- 6.648e-04 6.439e-04 -3.177 -3.191 -0.014 25.60 + CO3-2 9.379e-11 8.258e-11 -10.028 -10.083 -0.055 -3.99 +H(0) 4.508e-14 + H2 2.254e-14 2.254e-14 -13.647 -13.647 0.000 28.53 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -51.356 -51.356 0.000 32.72 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(323 K, 78 atm) + Phase SI** log IAP log K(348 K, 96 atm) - CH4(g) -102.26 -105.27 -3.01 CH4 - CO2(g) 1.73 -0.02 -1.76 CO2 Pressure 77.6 atm, phi 0.693 - H2(g) -31.70 -34.88 -3.17 H2 - H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.456 - O2(g) -12.19 -15.26 -3.07 O2 + CH4(g) -19.96 -23.02 -3.07 CH4 + CO2(g) 1.83 -0.10 -1.93 CO2 Pressure 94.7 atm, phi 0.714 + H2(g) -10.47 -13.65 -3.17 H2 + H2O(g) -0.40 -0.01 0.40 H2O Pressure 0.8 atm, phi 0.476 + O2(g) -48.21 -51.36 -3.15 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3462,7 +6788,7 @@ Reaction step 8. Using solution 1. Using gas phase 1. -Using temperature 2. +Using temperature 3. Using reaction 1. Reaction 1. @@ -3481,74 +6807,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 84.81 atmospheres (Peng-Robinson calculation) +Total pressure: 106.37 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 1.68e-01 liters/mole - P * Vm / RT: 0.53598 (Compressibility Factor Z) + Molar volume: 1.63e-01 liters/mole + P * Vm / RT: 0.60864 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.93 8.450e+01 0.668 4.988e+00 5.945e+00 9.575e-01 -H2O(g) -0.51 3.107e-01 0.407 1.774e-02 2.186e-02 4.119e-03 +CO2(g) 2.02 1.054e+02 0.687 5.117e+00 6.064e+00 9.464e-01 +H2O(g) -0.03 9.337e-01 0.426 4.488e-02 5.370e-02 8.815e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.055e+00 1.055e+00 + C 9.370e-01 9.361e-01 ----------------------------Description of solution---------------------------- - pH = 3.131 Charge balance - pe = 2.402 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 336 - Density (g/cm³) = 1.00049 - Volume (L) = 1.04551 - Viscosity (mPa s) = 0.57234 - Activity of water = 0.983 - Ionic strength (mol/kgw) = 7.626e-04 - Mass of water (kg) = 9.996e-01 - Total alkalinity (eq/kg) = 1.221e-09 - Total CO2 (mol/kg) = 1.055e+00 - Temperature (°C) = 50.00 - Pressure (atm) = 84.81 - Electrical balance (eq) = -1.220e-09 + pH = 3.177 Charge balance + pe = 1.879 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 400 + Density (g/cm³) = 0.98654 + Volume (L) = 1.05442 + Viscosity (mPa s) = 0.38959 + Activity of water = 0.985 + Ionic strength (mol/kgw) = 6.867e-04 + Mass of water (kg) = 9.990e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 9.370e-01 + Temperature (°C) = 75.00 + Pressure (atm) = 106.37 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 43 - Total H = 1.109687e+02 - Total O = 5.759384e+01 + Iterations = 23 + Total H = 1.109050e+02 + Total O = 5.732475e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.626e-04 7.391e-04 -3.118 -3.131 -0.014 0.00 - OH- 8.063e-11 7.803e-11 -10.094 -10.108 -0.014 -3.90 - H2O 5.551e+01 9.827e-01 1.744 -0.008 0.000 18.17 -C(-4) 6.907e-24 - CH4 6.907e-24 6.908e-24 -23.161 -23.161 0.000 37.38 -C(4) 1.055e+00 - CO2 9.820e-01 9.821e-01 -0.008 -0.008 0.000 35.57 - (CO2)2 3.620e-02 3.621e-02 -1.441 -1.441 0.000 71.14 - HCO3- 7.626e-04 7.384e-04 -3.118 -3.132 -0.014 25.88 - CO3-2 8.319e-11 7.312e-11 -10.080 -10.136 -0.056 -2.44 -H(0) 8.826e-15 - H2 4.413e-15 4.414e-15 -14.355 -14.355 0.000 28.55 + H+ 6.867e-04 6.655e-04 -3.163 -3.177 -0.014 0.00 + OH- 3.419e-10 3.308e-10 -9.466 -9.480 -0.014 -4.81 + H2O 5.551e+01 9.848e-01 1.744 -0.007 0.000 18.39 +C(-4) 4.230e-23 + CH4 4.230e-23 4.231e-23 -22.374 -22.374 0.000 39.06 +C(4) 9.370e-01 + CO2 8.454e-01 8.455e-01 -0.073 -0.073 0.000 36.88 + (CO2)2 4.548e-02 4.549e-02 -1.342 -1.342 0.000 73.77 + HCO3- 6.867e-04 6.649e-04 -3.163 -3.177 -0.014 25.65 + CO3-2 9.501e-11 8.349e-11 -10.022 -10.078 -0.056 -3.88 +H(0) 6.421e-14 + H2 3.211e-14 3.211e-14 -13.493 -13.493 0.000 28.53 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -56.313 -56.313 0.000 31.74 + O2 0.000e+00 0.000e+00 -51.673 -51.673 0.000 32.69 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(323 K, 85 atm) + Phase SI** log IAP log K(348 K, 106 atm) - CH4(g) -20.15 -23.16 -3.01 CH4 - CO2(g) 1.75 -0.01 -1.76 CO2 Pressure 84.5 atm, phi 0.668 - H2(g) -11.18 -14.36 -3.18 H2 - H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.407 - O2(g) -53.24 -56.31 -3.07 O2 + CH4(g) -19.30 -22.37 -3.08 CH4 + CO2(g) 1.86 -0.07 -1.93 CO2 Pressure 105.4 atm, phi 0.687 + H2(g) -10.31 -13.49 -3.18 H2 + H2O(g) -0.40 -0.01 0.39 H2O Pressure 0.9 atm, phi 0.426 + O2(g) -48.52 -51.67 -3.15 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3557,7 +6883,7 @@ Reaction step 9. Using solution 1. Using gas phase 1. -Using temperature 2. +Using temperature 3. Using reaction 1. Reaction 1. @@ -3576,74 +6902,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 90.49 atmospheres (Peng-Robinson calculation) +Total pressure: 116.43 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 1.44e-01 liters/mole - P * Vm / RT: 0.49151 (Compressibility Factor Z) + Molar volume: 1.41e-01 liters/mole + P * Vm / RT: 0.57523 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.95 9.014e+01 0.648 5.945e+00 6.916e+00 9.706e-01 -H2O(g) -0.46 3.475e-01 0.365 2.186e-02 2.666e-02 4.799e-03 +CO2(g) 2.06 1.154e+02 0.662 6.064e+00 7.021e+00 9.571e-01 +H2O(g) 0.02 1.046e+00 0.383 5.370e-02 6.365e-02 9.958e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.085e+00 1.084e+00 + C 9.802e-01 9.790e-01 ----------------------------Description of solution---------------------------- - pH = 3.125 Charge balance - pe = 12.650 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 340 - Density (g/cm³) = 1.00098 - Volume (L) = 1.04621 - Viscosity (mPa s) = 0.57310 - Activity of water = 0.982 - Ionic strength (mol/kgw) = 7.747e-04 - Mass of water (kg) = 9.995e-01 - Total alkalinity (eq/kg) = 1.221e-09 - Total CO2 (mol/kg) = 1.085e+00 - Temperature (°C) = 50.00 - Pressure (atm) = 90.49 - Electrical balance (eq) = -1.220e-09 + pH = 3.166 Charge balance + pe = 1.968 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 409 + Density (g/cm³) = 0.98730 + Volume (L) = 1.05534 + Viscosity (mPa s) = 0.39026 + Activity of water = 0.984 + Ionic strength (mol/kgw) = 7.045e-04 + Mass of water (kg) = 9.988e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 9.802e-01 + Temperature (°C) = 75.00 + Pressure (atm) = 116.43 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 54 - Total H = 1.109591e+02 - Total O = 5.764790e+01 + Iterations = 26 + Total H = 1.108851e+02 + Total O = 5.740062e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.747e-04 7.507e-04 -3.111 -3.125 -0.014 0.00 - OH- 7.974e-11 7.715e-11 -10.098 -10.113 -0.014 -3.90 - H2O 5.551e+01 9.822e-01 1.744 -0.008 0.000 18.16 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -105.082 -105.082 0.000 37.38 -C(4) 1.085e+00 - CO2 1.008e+00 1.008e+00 0.003 0.003 0.000 35.56 - (CO2)2 3.812e-02 3.813e-02 -1.419 -1.419 0.000 71.12 - HCO3- 7.747e-04 7.500e-04 -3.111 -3.125 -0.014 25.90 - CO3-2 8.376e-11 7.356e-11 -10.077 -10.133 -0.056 -2.39 -H(0) 2.889e-35 - H2 1.445e-35 1.445e-35 -34.840 -34.840 0.000 28.54 -O(0) 8.968e-16 - O2 4.484e-16 4.485e-16 -15.348 -15.348 0.000 31.72 + H+ 7.045e-04 6.825e-04 -3.152 -3.166 -0.014 0.00 + OH- 3.360e-10 3.251e-10 -9.474 -9.488 -0.014 -4.84 + H2O 5.551e+01 9.842e-01 1.744 -0.007 0.000 18.38 +C(-4) 1.039e-23 + CH4 1.039e-23 1.039e-23 -22.983 -22.983 0.000 39.06 +C(4) 9.802e-01 + CO2 8.807e-01 8.808e-01 -0.055 -0.055 0.000 36.87 + (CO2)2 4.936e-02 4.937e-02 -1.307 -1.307 0.000 73.73 + HCO3- 7.045e-04 6.819e-04 -3.152 -3.166 -0.014 25.70 + CO3-2 9.612e-11 8.434e-11 -10.017 -10.074 -0.057 -3.78 +H(0) 4.444e-14 + H2 2.222e-14 2.222e-14 -13.653 -13.653 0.000 28.52 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -51.362 -51.362 0.000 32.67 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(323 K, 90 atm) + Phase SI** log IAP log K(348 K, 116 atm) - CH4(g) -102.07 -105.08 -3.01 CH4 - CO2(g) 1.77 0.00 -1.76 CO2 Pressure 90.1 atm, phi 0.648 - H2(g) -31.66 -34.84 -3.18 H2 - H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.365 - O2(g) -12.27 -15.35 -3.08 O2 + CH4(g) -19.90 -22.98 -3.08 CH4 + CO2(g) 1.88 -0.06 -1.94 CO2 Pressure 115.4 atm, phi 0.662 + H2(g) -10.47 -13.65 -3.18 H2 + H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.0 atm, phi 0.383 + O2(g) -48.21 -51.36 -3.16 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3652,7 +6978,7 @@ Reaction step 10. Using solution 1. Using gas phase 1. -Using temperature 2. +Using temperature 3. Using reaction 1. Reaction 1. @@ -3671,74 +6997,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 95.32 atmospheres (Peng-Robinson calculation) +Total pressure: 126.11 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 1.26e-01 liters/mole - P * Vm / RT: 0.45350 (Compressibility Factor Z) + Molar volume: 1.24e-01 liters/mole + P * Vm / RT: 0.54768 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.98 9.494e+01 0.630 6.916e+00 7.895e+00 9.787e-01 -H2O(g) -0.41 3.869e-01 0.329 2.666e-02 3.217e-02 5.510e-03 +CO2(g) 2.10 1.249e+02 0.640 7.021e+00 7.985e+00 9.642e-01 +H2O(g) 0.07 1.170e+00 0.344 6.365e-02 7.477e-02 1.111e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.106e+00 1.105e+00 + C 1.016e+00 1.015e+00 ----------------------------Description of solution---------------------------- - pH = 3.120 Charge balance - pe = 12.901 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 343 - Density (g/cm³) = 1.00135 - Volume (L) = 1.04665 - Viscosity (mPa s) = 0.57368 - Activity of water = 0.982 - Ionic strength (mol/kgw) = 7.838e-04 - Mass of water (kg) = 9.994e-01 - Total alkalinity (eq/kg) = 1.221e-09 - Total CO2 (mol/kg) = 1.106e+00 - Temperature (°C) = 50.00 - Pressure (atm) = 95.32 - Electrical balance (eq) = -1.220e-09 + pH = 3.157 Charge balance + pe = 2.153 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 417 + Density (g/cm³) = 0.98799 + Volume (L) = 1.05600 + Viscosity (mPa s) = 0.39085 + Activity of water = 0.984 + Ionic strength (mol/kgw) = 7.197e-04 + Mass of water (kg) = 9.986e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 1.016e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 126.11 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 34 - Total H = 1.109481e+02 - Total O = 5.768491e+01 + Iterations = 26 + Total H = 1.108629e+02 + Total O = 5.746111e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.838e-04 7.594e-04 -3.106 -3.120 -0.014 0.00 - OH- 7.914e-11 7.655e-11 -10.102 -10.116 -0.014 -3.91 - H2O 5.551e+01 9.819e-01 1.744 -0.008 0.000 18.16 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.050 -107.050 0.000 37.39 -C(4) 1.106e+00 - CO2 1.026e+00 1.026e+00 0.011 0.011 0.000 35.56 - (CO2)2 3.954e-02 3.955e-02 -1.403 -1.403 0.000 71.11 - HCO3- 7.838e-04 7.586e-04 -3.106 -3.120 -0.014 25.92 - CO3-2 8.424e-11 7.393e-11 -10.074 -10.131 -0.057 -2.34 -H(0) 9.229e-36 - H2 4.615e-36 4.615e-36 -35.336 -35.336 0.000 28.54 -O(0) 8.699e-15 - O2 4.350e-15 4.351e-15 -14.362 -14.361 0.000 31.71 + H+ 7.197e-04 6.970e-04 -3.143 -3.157 -0.014 0.00 + OH- 3.316e-10 3.207e-10 -9.479 -9.494 -0.015 -4.87 + H2O 5.551e+01 9.836e-01 1.744 -0.007 0.000 18.38 +C(-4) 4.141e-25 + CH4 4.141e-25 4.141e-25 -24.383 -24.383 0.000 39.06 +C(4) 1.016e+00 + CO2 9.101e-01 9.102e-01 -0.041 -0.041 0.000 36.85 + (CO2)2 5.270e-02 5.271e-02 -1.278 -1.278 0.000 73.70 + HCO3- 7.197e-04 6.963e-04 -3.143 -3.157 -0.014 25.74 + CO3-2 9.718e-11 8.517e-11 -10.012 -10.070 -0.057 -3.68 +H(0) 1.956e-14 + H2 9.781e-15 9.783e-15 -14.010 -14.010 0.000 28.52 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.657 -50.657 0.000 32.64 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(323 K, 95 atm) + Phase SI** log IAP log K(348 K, 126 atm) - CH4(g) -104.03 -107.05 -3.02 CH4 - CO2(g) 1.78 0.01 -1.77 CO2 Pressure 94.9 atm, phi 0.630 - H2(g) -32.16 -35.34 -3.18 H2 - H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.329 - O2(g) -11.28 -14.36 -3.08 O2 + CH4(g) -21.30 -24.38 -3.09 CH4 + CO2(g) 1.90 -0.04 -1.94 CO2 Pressure 124.9 atm, phi 0.640 + H2(g) -10.82 -14.01 -3.19 H2 + H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.2 atm, phi 0.344 + O2(g) -47.50 -50.66 -3.16 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3747,7 +7073,7 @@ Reaction step 11. Using solution 1. Using gas phase 1. -Using temperature 2. +Using temperature 3. Using reaction 1. Reaction 1. @@ -3766,74 +7092,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 99.75 atmospheres (Peng-Robinson calculation) +Total pressure: 135.84 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 1.12e-01 liters/mole - P * Vm / RT: 0.42188 (Compressibility Factor Z) + Molar volume: 1.11e-01 liters/mole + P * Vm / RT: 0.52593 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.00 9.932e+01 0.615 7.895e+00 8.878e+00 9.834e-01 -H2O(g) -0.37 4.298e-01 0.297 3.217e-02 3.841e-02 6.243e-03 +CO2(g) 2.13 1.345e+02 0.618 7.985e+00 8.954e+00 9.687e-01 +H2O(g) 0.12 1.308e+00 0.310 7.477e-02 8.703e-02 1.226e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.123e+00 1.122e+00 + C 1.048e+00 1.046e+00 ----------------------------Description of solution---------------------------- - pH = 3.116 Charge balance - pe = 12.991 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 346 - Density (g/cm³) = 1.00168 - Volume (L) = 1.04693 - Viscosity (mPa s) = 0.57414 - Activity of water = 0.982 - Ionic strength (mol/kgw) = 7.911e-04 - Mass of water (kg) = 9.993e-01 - Total alkalinity (eq/kg) = 1.221e-09 - Total CO2 (mol/kg) = 1.123e+00 - Temperature (°C) = 50.00 - Pressure (atm) = 99.75 - Electrical balance (eq) = -1.220e-09 + pH = 3.149 Charge balance + pe = 2.246 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 424 + Density (g/cm³) = 0.98864 + Volume (L) = 1.05647 + Viscosity (mPa s) = 0.39141 + Activity of water = 0.983 + Ionic strength (mol/kgw) = 7.333e-04 + Mass of water (kg) = 9.984e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 1.048e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 135.84 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 34 - Total H = 1.109356e+02 - Total O = 5.771184e+01 + Iterations = 26 + Total H = 1.108384e+02 + Total O = 5.751152e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.911e-04 7.664e-04 -3.102 -3.116 -0.014 0.00 - OH- 7.869e-11 7.611e-11 -10.104 -10.119 -0.014 -3.91 - H2O 5.551e+01 9.816e-01 1.744 -0.008 0.000 18.16 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.730 -107.730 0.000 37.39 -C(4) 1.123e+00 - CO2 1.041e+00 1.041e+00 0.017 0.017 0.000 35.55 - (CO2)2 4.066e-02 4.067e-02 -1.391 -1.391 0.000 71.10 - HCO3- 7.911e-04 7.656e-04 -3.102 -3.116 -0.014 25.94 - CO3-2 8.468e-11 7.427e-11 -10.072 -10.129 -0.057 -2.30 -H(0) 6.199e-36 - H2 3.100e-36 3.100e-36 -35.509 -35.509 0.000 28.54 -O(0) 1.910e-14 - O2 9.552e-15 9.553e-15 -14.020 -14.020 0.000 31.70 + H+ 7.333e-04 7.100e-04 -3.135 -3.149 -0.014 0.00 + OH- 3.281e-10 3.172e-10 -9.484 -9.499 -0.015 -4.90 + H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.37 +C(-4) 8.872e-26 + CH4 8.872e-26 8.874e-26 -25.052 -25.052 0.000 39.06 +C(4) 1.048e+00 + CO2 9.357e-01 9.358e-01 -0.029 -0.029 0.000 36.83 + (CO2)2 5.571e-02 5.572e-02 -1.254 -1.254 0.000 73.66 + HCO3- 7.333e-04 7.093e-04 -3.135 -3.149 -0.014 25.78 + CO3-2 9.824e-11 8.600e-11 -10.008 -10.065 -0.058 -3.59 +H(0) 1.313e-14 + H2 6.565e-15 6.566e-15 -14.183 -14.183 0.000 28.51 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.319 -50.319 0.000 32.62 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(323 K, 100 atm) + Phase SI** log IAP log K(348 K, 136 atm) - CH4(g) -104.71 -107.73 -3.02 CH4 - CO2(g) 1.79 0.02 -1.77 CO2 Pressure 99.3 atm, phi 0.615 - H2(g) -32.33 -35.51 -3.18 H2 - H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.297 - O2(g) -10.94 -14.02 -3.08 O2 + CH4(g) -21.96 -25.05 -3.09 CH4 + CO2(g) 1.92 -0.03 -1.95 CO2 Pressure 134.5 atm, phi 0.618 + H2(g) -10.99 -14.18 -3.19 H2 + H2O(g) -0.39 -0.01 0.39 H2O Pressure 1.3 atm, phi 0.310 + O2(g) -47.15 -50.32 -3.16 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3842,7 +7168,7 @@ Reaction step 12. Using solution 1. Using gas phase 1. -Using temperature 2. +Using temperature 3. Using reaction 1. Reaction 1. @@ -3861,74 +7187,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 104.21 atmospheres (Peng-Robinson calculation) +Total pressure: 146.06 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 1.01e-01 liters/mole - P * Vm / RT: 0.39658 (Compressibility Factor Z) + Molar volume: 9.97e-02 liters/mole + P * Vm / RT: 0.50996 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.02 1.037e+02 0.599 8.878e+00 9.864e+00 9.856e-01 -H2O(g) -0.32 4.775e-01 0.268 3.841e-02 4.540e-02 6.987e-03 +CO2(g) 2.16 1.446e+02 0.598 8.954e+00 9.925e+00 9.712e-01 +H2O(g) 0.17 1.463e+00 0.278 8.703e-02 1.004e-01 1.338e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.137e+00 1.136e+00 + C 1.077e+00 1.075e+00 ----------------------------Description of solution---------------------------- - pH = 3.112 Charge balance - pe = 12.971 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 348 - Density (g/cm³) = 1.00199 - Volume (L) = 1.04712 - Viscosity (mPa s) = 0.57456 - Activity of water = 0.981 - Ionic strength (mol/kgw) = 7.977e-04 - Mass of water (kg) = 9.992e-01 - Total alkalinity (eq/kg) = 1.221e-09 - Total CO2 (mol/kg) = 1.137e+00 - Temperature (°C) = 50.00 - Pressure (atm) = 104.21 - Electrical balance (eq) = -1.220e-09 + pH = 3.141 Charge balance + pe = 2.060 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 431 + Density (g/cm³) = 0.98930 + Volume (L) = 1.05681 + Viscosity (mPa s) = 0.39196 + Activity of water = 0.983 + Ionic strength (mol/kgw) = 7.462e-04 + Mass of water (kg) = 9.982e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 1.077e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 146.06 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 34 - Total H = 1.109216e+02 - Total O = 5.773357e+01 + Iterations = 22 + Total H = 1.108116e+02 + Total O = 5.755578e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.977e-04 7.726e-04 -3.098 -3.112 -0.014 0.00 - OH- 7.834e-11 7.576e-11 -10.106 -10.121 -0.015 -3.92 - H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 18.15 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.544 -107.544 0.000 37.39 -C(4) 1.137e+00 - CO2 1.053e+00 1.053e+00 0.023 0.023 0.000 35.55 - (CO2)2 4.165e-02 4.166e-02 -1.380 -1.380 0.000 71.09 - HCO3- 7.977e-04 7.718e-04 -3.098 -3.112 -0.014 25.96 - CO3-2 8.511e-11 7.462e-11 -10.070 -10.127 -0.057 -2.26 -H(0) 6.854e-36 - H2 3.427e-36 3.428e-36 -35.465 -35.465 0.000 28.54 -O(0) 1.548e-14 - O2 7.742e-15 7.744e-15 -14.111 -14.111 0.000 31.69 + H+ 7.462e-04 7.224e-04 -3.127 -3.141 -0.014 0.00 + OH- 3.252e-10 3.143e-10 -9.488 -9.503 -0.015 -4.94 + H2O 5.551e+01 9.827e-01 1.744 -0.008 0.000 18.36 +C(-4) 3.179e-24 + CH4 3.179e-24 3.180e-24 -23.498 -23.498 0.000 39.05 +C(4) 1.077e+00 + CO2 9.591e-01 9.592e-01 -0.018 -0.018 0.000 36.81 + (CO2)2 5.854e-02 5.855e-02 -1.233 -1.232 0.000 73.63 + HCO3- 7.462e-04 7.216e-04 -3.127 -3.142 -0.015 25.82 + CO3-2 9.935e-11 8.688e-11 -10.003 -10.061 -0.058 -3.49 +H(0) 3.171e-14 + H2 1.585e-14 1.586e-14 -13.800 -13.800 0.000 28.51 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -51.093 -51.093 0.000 32.59 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(323 K, 104 atm) + Phase SI** log IAP log K(348 K, 146 atm) - CH4(g) -104.52 -107.54 -3.02 CH4 - CO2(g) 1.79 0.02 -1.77 CO2 Pressure 103.7 atm, phi 0.599 - H2(g) -32.28 -35.47 -3.18 H2 - H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.5 atm, phi 0.268 - O2(g) -11.03 -14.11 -3.08 O2 + CH4(g) -20.40 -23.50 -3.10 CH4 + CO2(g) 1.94 -0.02 -1.95 CO2 Pressure 144.6 atm, phi 0.598 + H2(g) -10.60 -13.80 -3.20 H2 + H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.5 atm, phi 0.278 + O2(g) -47.92 -51.09 -3.17 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3937,7 +7263,7 @@ Reaction step 13. Using solution 1. Using gas phase 1. -Using temperature 2. +Using temperature 3. Using reaction 1. Reaction 1. @@ -3956,74 +7282,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 109.16 atmospheres (Peng-Robinson calculation) +Total pressure: 157.24 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 9.17e-02 liters/mole - P * Vm / RT: 0.37756 (Compressibility Factor Z) + Molar volume: 9.08e-02 liters/mole + P * Vm / RT: 0.49981 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.04 1.086e+02 0.583 9.864e+00 1.085e+01 9.862e-01 -H2O(g) -0.27 5.320e-01 0.241 4.540e-02 5.313e-02 7.732e-03 +CO2(g) 2.19 1.556e+02 0.577 9.925e+00 1.090e+01 9.722e-01 +H2O(g) 0.21 1.640e+00 0.250 1.004e-01 1.149e-01 1.446e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.151e+00 1.150e+00 + C 1.105e+00 1.103e+00 ----------------------------Description of solution---------------------------- - pH = 3.109 Charge balance - pe = 12.832 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 350 - Density (g/cm³) = 1.00231 - Volume (L) = 1.04725 - Viscosity (mPa s) = 0.57497 - Activity of water = 0.981 - Ionic strength (mol/kgw) = 8.043e-04 - Mass of water (kg) = 9.990e-01 - Total alkalinity (eq/kg) = 1.221e-09 - Total CO2 (mol/kg) = 1.151e+00 - Temperature (°C) = 50.00 - Pressure (atm) = 109.16 - Electrical balance (eq) = -1.220e-09 + pH = 3.134 Charge balance + pe = 1.950 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 437 + Density (g/cm³) = 0.98999 + Volume (L) = 1.05704 + Viscosity (mPa s) = 0.39252 + Activity of water = 0.982 + Ionic strength (mol/kgw) = 7.592e-04 + Mass of water (kg) = 9.979e-01 + Total alkalinity (eq/kg) = 1.220e-09 + Total CO2 (mol/kg) = 1.105e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 157.24 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 37 - Total H = 1.109062e+02 - Total O = 5.775348e+01 + Iterations = 19 + Total H = 1.107827e+02 + Total O = 5.759684e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.043e-04 7.789e-04 -3.095 -3.109 -0.014 0.00 - OH- 7.802e-11 7.544e-11 -10.108 -10.122 -0.015 -3.92 - H2O 5.551e+01 9.811e-01 1.744 -0.008 0.000 18.15 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -106.401 -106.401 0.000 37.39 -C(4) 1.151e+00 - CO2 1.065e+00 1.065e+00 0.027 0.028 0.000 35.54 - (CO2)2 4.261e-02 4.262e-02 -1.371 -1.370 0.000 71.08 - HCO3- 8.043e-04 7.781e-04 -3.095 -3.109 -0.014 25.97 - CO3-2 8.560e-11 7.500e-11 -10.068 -10.125 -0.057 -2.22 -H(0) 1.315e-35 - H2 6.574e-36 6.575e-36 -35.182 -35.182 0.000 28.54 -O(0) 4.165e-15 - O2 2.083e-15 2.083e-15 -14.681 -14.681 0.000 31.68 + H+ 7.591e-04 7.347e-04 -3.120 -3.134 -0.014 0.00 + OH- 3.226e-10 3.117e-10 -9.491 -9.506 -0.015 -4.97 + H2O 5.551e+01 9.822e-01 1.744 -0.008 0.000 18.35 +C(-4) 2.777e-23 + CH4 2.777e-23 2.777e-23 -22.556 -22.556 0.000 39.05 +C(4) 1.105e+00 + CO2 9.817e-01 9.818e-01 -0.008 -0.008 0.000 36.79 + (CO2)2 6.132e-02 6.133e-02 -1.212 -1.212 0.000 73.59 + HCO3- 7.592e-04 7.339e-04 -3.120 -3.134 -0.015 25.87 + CO3-2 1.006e-10 8.786e-11 -9.998 -10.056 -0.059 -3.38 +H(0) 5.378e-14 + H2 2.689e-14 2.690e-14 -13.570 -13.570 0.000 28.50 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -51.562 -51.562 0.000 32.56 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(323 K, 109 atm) + Phase SI** log IAP log K(348 K, 157 atm) - CH4(g) -103.38 -106.40 -3.03 CH4 - CO2(g) 1.80 0.03 -1.77 CO2 Pressure 108.6 atm, phi 0.583 - H2(g) -32.00 -35.18 -3.19 H2 - H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.5 atm, phi 0.241 - O2(g) -11.60 -14.68 -3.09 O2 + CH4(g) -19.45 -22.56 -3.11 CH4 + CO2(g) 1.95 -0.01 -1.96 CO2 Pressure 155.6 atm, phi 0.577 + H2(g) -10.37 -13.57 -3.20 H2 + H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.6 atm, phi 0.250 + O2(g) -48.39 -51.56 -3.18 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4032,7 +7358,7 @@ Reaction step 14. Using solution 1. Using gas phase 1. -Using temperature 2. +Using temperature 3. Using reaction 1. Reaction 1. @@ -4051,74 +7377,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 115.10 atmospheres (Peng-Robinson calculation) +Total pressure: 169.89 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 8.41e-02 liters/mole - P * Vm / RT: 0.36486 (Compressibility Factor Z) + Molar volume: 8.33e-02 liters/mole + P * Vm / RT: 0.49557 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.06 1.145e+02 0.564 1.085e+01 1.184e+01 9.855e-01 -H2O(g) -0.22 5.960e-01 0.216 5.313e-02 6.160e-02 8.464e-03 +CO2(g) 2.23 1.680e+02 0.555 1.090e+01 1.187e+01 9.722e-01 +H2O(g) 0.27 1.845e+00 0.224 1.149e-01 1.303e-01 1.547e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.166e+00 1.165e+00 + C 1.133e+00 1.131e+00 ----------------------------Description of solution---------------------------- - pH = 3.105 Charge balance - pe = 12.852 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 353 - Density (g/cm³) = 1.00268 - Volume (L) = 1.04734 - Viscosity (mPa s) = 0.57542 - Activity of water = 0.981 - Ionic strength (mol/kgw) = 8.115e-04 - Mass of water (kg) = 9.989e-01 - Total alkalinity (eq/kg) = 1.222e-09 - Total CO2 (mol/kg) = 1.166e+00 - Temperature (°C) = 50.00 - Pressure (atm) = 115.10 - Electrical balance (eq) = -1.220e-09 + pH = 3.126 Charge balance + pe = 1.990 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 444 + Density (g/cm³) = 0.99075 + Volume (L) = 1.05719 + Viscosity (mPa s) = 0.39313 + Activity of water = 0.982 + Ionic strength (mol/kgw) = 7.726e-04 + Mass of water (kg) = 9.976e-01 + Total alkalinity (eq/kg) = 1.220e-09 + Total CO2 (mol/kg) = 1.133e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 169.89 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.108892e+02 - Total O = 5.777398e+01 + Iterations = 24 + Total H = 1.107517e+02 + Total O = 5.763695e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.115e-04 7.858e-04 -3.091 -3.105 -0.014 0.00 - OH- 7.771e-11 7.513e-11 -10.110 -10.124 -0.015 -3.93 - H2O 5.551e+01 9.809e-01 1.744 -0.008 0.000 18.14 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -106.526 -106.526 0.000 37.40 -C(4) 1.166e+00 - CO2 1.078e+00 1.078e+00 0.033 0.033 0.000 35.54 - (CO2)2 4.362e-02 4.363e-02 -1.360 -1.360 0.000 71.07 - HCO3- 8.115e-04 7.850e-04 -3.091 -3.105 -0.014 25.99 - CO3-2 8.617e-11 7.547e-11 -10.065 -10.122 -0.058 -2.16 -H(0) 1.215e-35 - H2 6.074e-36 6.075e-36 -35.217 -35.216 0.000 28.53 -O(0) 4.819e-15 - O2 2.410e-15 2.410e-15 -14.618 -14.618 0.000 31.67 + H+ 7.726e-04 7.475e-04 -3.112 -3.126 -0.014 0.00 + OH- 3.204e-10 3.095e-10 -9.494 -9.509 -0.015 -5.01 + H2O 5.551e+01 9.818e-01 1.744 -0.008 0.000 18.34 +C(-4) 1.540e-23 + CH4 1.540e-23 1.540e-23 -22.812 -22.812 0.000 39.05 +C(4) 1.133e+00 + CO2 1.004e+00 1.004e+00 0.002 0.002 0.000 36.77 + (CO2)2 6.416e-02 6.417e-02 -1.193 -1.193 0.000 73.54 + HCO3- 7.726e-04 7.468e-04 -3.112 -3.127 -0.015 25.92 + CO3-2 1.019e-10 8.896e-11 -9.992 -10.051 -0.059 -3.26 +H(0) 4.576e-14 + H2 2.288e-14 2.288e-14 -13.641 -13.640 0.000 28.50 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -51.432 -51.432 0.000 32.53 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(323 K, 115 atm) + Phase SI** log IAP log K(348 K, 170 atm) - CH4(g) -103.50 -106.53 -3.03 CH4 - CO2(g) 1.81 0.03 -1.78 CO2 Pressure 114.5 atm, phi 0.564 - H2(g) -32.03 -35.22 -3.19 H2 - H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.6 atm, phi 0.216 - O2(g) -11.53 -14.62 -3.09 O2 + CH4(g) -19.70 -22.81 -3.11 CH4 + CO2(g) 1.97 0.00 -1.97 CO2 Pressure 168.0 atm, phi 0.555 + H2(g) -10.43 -13.64 -3.21 H2 + H2O(g) -0.38 -0.01 0.38 H2O Pressure 1.8 atm, phi 0.224 + O2(g) -48.25 -51.43 -3.18 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4127,7 +7453,7 @@ Reaction step 15. Using solution 1. Using gas phase 1. -Using temperature 2. +Using temperature 3. Using reaction 1. Reaction 1. @@ -4146,74 +7472,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 122.58 atmospheres (Peng-Robinson calculation) +Total pressure: 184.57 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 7.76e-02 liters/mole - P * Vm / RT: 0.35861 (Compressibility Factor Z) + Molar volume: 7.70e-02 liters/mole + P * Vm / RT: 0.49743 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.09 1.219e+02 0.542 1.184e+01 1.282e+01 9.840e-01 -H2O(g) -0.17 6.730e-01 0.192 6.160e-02 7.077e-02 9.169e-03 +CO2(g) 2.26 1.825e+02 0.533 1.187e+01 1.284e+01 9.714e-01 +H2O(g) 0.32 2.085e+00 0.200 1.303e-01 1.467e-01 1.639e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.182e+00 1.181e+00 + C 1.162e+00 1.159e+00 ----------------------------Description of solution---------------------------- - pH = 3.100 Charge balance - pe = 12.941 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 356 - Density (g/cm³) = 1.00313 - Volume (L) = 1.04741 - Viscosity (mPa s) = 0.57595 + pH = 3.118 Charge balance + pe = 2.109 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 452 + Density (g/cm³) = 0.99159 + Volume (L) = 1.05726 + Viscosity (mPa s) = 0.39381 Activity of water = 0.981 - Ionic strength (mol/kgw) = 8.198e-04 - Mass of water (kg) = 9.987e-01 - Total alkalinity (eq/kg) = 1.221e-09 - Total CO2 (mol/kg) = 1.182e+00 - Temperature (°C) = 50.00 - Pressure (atm) = 122.58 - Electrical balance (eq) = -1.220e-09 + Ionic strength (mol/kgw) = 7.871e-04 + Mass of water (kg) = 9.973e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 1.162e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 184.57 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.108709e+02 - Total O = 5.779678e+01 + Iterations = 28 + Total H = 1.107190e+02 + Total O = 5.767786e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.198e-04 7.938e-04 -3.086 -3.100 -0.014 0.00 - OH- 7.740e-11 7.482e-11 -10.111 -10.126 -0.015 -3.93 - H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.14 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.201 -107.201 0.000 37.40 -C(4) 1.182e+00 - CO2 1.092e+00 1.092e+00 0.038 0.038 0.000 35.53 - (CO2)2 4.476e-02 4.477e-02 -1.349 -1.349 0.000 71.05 - HCO3- 8.198e-04 7.930e-04 -3.086 -3.101 -0.014 26.02 - CO3-2 8.689e-11 7.606e-11 -10.061 -10.119 -0.058 -2.10 -H(0) 8.166e-36 - H2 4.083e-36 4.084e-36 -35.389 -35.389 0.000 28.53 -O(0) 1.051e-14 - O2 5.253e-15 5.254e-15 -14.280 -14.280 0.000 31.65 + H+ 7.871e-04 7.614e-04 -3.104 -3.118 -0.014 0.00 + OH- 3.184e-10 3.074e-10 -9.497 -9.512 -0.015 -5.05 + H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 18.33 +C(-4) 1.984e-24 + CH4 1.984e-24 1.984e-24 -23.703 -23.702 0.000 39.05 +C(4) 1.162e+00 + CO2 1.027e+00 1.027e+00 0.012 0.012 0.000 36.75 + (CO2)2 6.714e-02 6.716e-02 -1.173 -1.173 0.000 73.49 + HCO3- 7.871e-04 7.606e-04 -3.104 -3.119 -0.015 25.99 + CO3-2 1.035e-10 9.026e-11 -9.985 -10.045 -0.060 -3.12 +H(0) 2.699e-14 + H2 1.350e-14 1.350e-14 -13.870 -13.870 0.000 28.49 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.986 -50.986 0.000 32.49 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(323 K, 123 atm) + Phase SI** log IAP log K(348 K, 185 atm) - CH4(g) -104.17 -107.20 -3.03 CH4 - CO2(g) 1.82 0.04 -1.78 CO2 Pressure 121.9 atm, phi 0.542 - H2(g) -32.20 -35.39 -3.19 H2 - H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.7 atm, phi 0.192 - O2(g) -11.19 -14.28 -3.09 O2 + CH4(g) -20.58 -23.70 -3.12 CH4 + CO2(g) 1.99 0.01 -1.98 CO2 Pressure 182.5 atm, phi 0.533 + H2(g) -10.66 -13.87 -3.21 H2 + H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.1 atm, phi 0.200 + O2(g) -47.80 -50.99 -3.19 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4222,7 +7548,7 @@ Reaction step 16. Using solution 1. Using gas phase 1. -Using temperature 2. +Using temperature 3. Using reaction 1. Reaction 1. @@ -4241,74 +7567,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 132.16 atmospheres (Peng-Robinson calculation) +Total pressure: 201.89 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 7.20e-02 liters/mole - P * Vm / RT: 0.35903 (Compressibility Factor Z) + Molar volume: 7.16e-02 liters/mole + P * Vm / RT: 0.50567 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.12 1.314e+02 0.516 1.282e+01 1.380e+01 9.819e-01 -H2O(g) -0.12 7.673e-01 0.170 7.077e-02 8.060e-02 9.828e-03 +CO2(g) 2.30 1.995e+02 0.510 1.284e+01 1.381e+01 9.699e-01 +H2O(g) 0.37 2.368e+00 0.178 1.467e-01 1.639e-01 1.719e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.201e+00 1.199e+00 + C 1.193e+00 1.189e+00 ----------------------------Description of solution---------------------------- - pH = 3.095 Charge balance - pe = 13.004 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 359 - Density (g/cm³) = 1.00368 - Volume (L) = 1.04745 - Viscosity (mPa s) = 0.57656 - Activity of water = 0.980 - Ionic strength (mol/kgw) = 8.298e-04 - Mass of water (kg) = 9.985e-01 - Total alkalinity (eq/kg) = 1.222e-09 - Total CO2 (mol/kg) = 1.201e+00 - Temperature (°C) = 50.00 - Pressure (atm) = 132.16 - Electrical balance (eq) = -1.220e-09 + pH = 3.110 Charge balance + pe = 2.181 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 460 + Density (g/cm³) = 0.99256 + Volume (L) = 1.05726 + Viscosity (mPa s) = 0.39457 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 8.031e-04 + Mass of water (kg) = 9.970e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.193e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 201.89 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 - Total H = 1.108512e+02 - Total O = 5.782314e+01 + Iterations = 30 + Total H = 1.106846e+02 + Total O = 5.772096e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.298e-04 8.033e-04 -3.081 -3.095 -0.014 0.00 - OH- 7.709e-11 7.451e-11 -10.113 -10.128 -0.015 -3.94 - H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.13 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.663 -107.662 0.000 37.41 -C(4) 1.201e+00 - CO2 1.108e+00 1.108e+00 0.044 0.044 0.000 35.52 - (CO2)2 4.606e-02 4.607e-02 -1.337 -1.337 0.000 71.03 - HCO3- 8.298e-04 8.024e-04 -3.081 -3.096 -0.015 26.06 - CO3-2 8.782e-11 7.681e-11 -10.056 -10.115 -0.058 -2.01 -H(0) 6.194e-36 - H2 3.097e-36 3.098e-36 -35.509 -35.509 0.000 28.53 -O(0) 1.790e-14 - O2 8.951e-15 8.953e-15 -14.048 -14.048 0.000 31.63 + H+ 8.031e-04 7.766e-04 -3.095 -3.110 -0.015 0.00 + OH- 3.166e-10 3.056e-10 -9.499 -9.515 -0.015 -5.11 + H2O 5.551e+01 9.809e-01 1.744 -0.008 0.000 18.32 +C(-4) 6.179e-25 + CH4 6.179e-25 6.180e-25 -24.209 -24.209 0.000 39.04 +C(4) 1.193e+00 + CO2 1.051e+00 1.052e+00 0.022 0.022 0.000 36.72 + (CO2)2 7.034e-02 7.035e-02 -1.153 -1.153 0.000 73.43 + HCO3- 8.031e-04 7.758e-04 -3.095 -3.110 -0.015 26.06 + CO3-2 1.054e-10 9.180e-11 -9.977 -10.037 -0.060 -2.95 +H(0) 1.982e-14 + H2 9.909e-15 9.911e-15 -14.004 -14.004 0.000 28.49 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.731 -50.731 0.000 32.45 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(323 K, 132 atm) + Phase SI** log IAP log K(348 K, 202 atm) - CH4(g) -104.62 -107.66 -3.04 CH4 - CO2(g) 1.83 0.04 -1.79 CO2 Pressure 131.4 atm, phi 0.516 - H2(g) -32.31 -35.51 -3.20 H2 - H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.8 atm, phi 0.170 - O2(g) -10.95 -14.05 -3.10 O2 + CH4(g) -21.08 -24.21 -3.13 CH4 + CO2(g) 2.01 0.02 -1.99 CO2 Pressure 199.5 atm, phi 0.510 + H2(g) -10.78 -14.00 -3.22 H2 + H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.4 atm, phi 0.178 + O2(g) -47.53 -50.73 -3.20 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4317,7 +7643,7 @@ Reaction step 17. Using solution 1. Using gas phase 1. -Using temperature 2. +Using temperature 3. Using reaction 1. Reaction 1. @@ -4336,74 +7662,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 144.52 atmospheres (Peng-Robinson calculation) +Total pressure: 222.54 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 6.72e-02 liters/mole - P * Vm / RT: 0.36646 (Compressibility Factor Z) + Molar volume: 6.68e-02 liters/mole + P * Vm / RT: 0.52068 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.16 1.436e+02 0.488 1.380e+01 1.478e+01 9.793e-01 -H2O(g) -0.05 8.845e-01 0.148 8.060e-02 9.102e-02 1.042e-02 +CO2(g) 2.34 2.198e+02 0.487 1.381e+01 1.478e+01 9.679e-01 +H2O(g) 0.43 2.704e+00 0.158 1.639e-01 1.818e-01 1.784e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.221e+00 1.219e+00 + C 1.226e+00 1.221e+00 ----------------------------Description of solution---------------------------- - pH = 3.089 Charge balance - pe = 13.053 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 363 - Density (g/cm³) = 1.00438 - Volume (L) = 1.04745 - Viscosity (mPa s) = 0.57730 + pH = 3.100 Charge balance + pe = 2.157 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 469 + Density (g/cm³) = 0.99369 + Volume (L) = 1.05716 + Viscosity (mPa s) = 0.39545 Activity of water = 0.980 - Ionic strength (mol/kgw) = 8.417e-04 - Mass of water (kg) = 9.983e-01 - Total alkalinity (eq/kg) = 1.222e-09 - Total CO2 (mol/kg) = 1.221e+00 - Temperature (°C) = 50.00 - Pressure (atm) = 144.52 - Electrical balance (eq) = -1.220e-09 + Ionic strength (mol/kgw) = 8.210e-04 + Mass of water (kg) = 9.967e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.226e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 222.54 + Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 44 - Total H = 1.108304e+02 - Total O = 5.785404e+01 + Iterations = 52 + Total H = 1.106489e+02 + Total O = 5.776739e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.417e-04 8.147e-04 -3.075 -3.089 -0.014 0.00 - OH- 7.679e-11 7.420e-11 -10.115 -10.130 -0.015 -3.96 - H2O 5.551e+01 9.800e-01 1.744 -0.009 0.000 18.12 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -108.005 -108.005 0.000 37.41 -C(4) 1.221e+00 - CO2 1.125e+00 1.126e+00 0.051 0.051 0.000 35.50 - (CO2)2 4.756e-02 4.757e-02 -1.323 -1.323 0.000 71.01 - HCO3- 8.417e-04 8.138e-04 -3.075 -3.089 -0.015 26.10 - CO3-2 8.902e-11 7.780e-11 -10.051 -10.109 -0.059 -1.91 -H(0) 5.019e-36 - H2 2.510e-36 2.510e-36 -35.600 -35.600 0.000 28.52 -O(0) 2.659e-14 - O2 1.330e-14 1.330e-14 -13.876 -13.876 0.000 31.61 + H+ 8.210e-04 7.937e-04 -3.086 -3.100 -0.015 0.00 + OH- 3.151e-10 3.041e-10 -9.502 -9.517 -0.015 -5.17 + H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.30 +C(-4) 1.149e-24 + CH4 1.149e-24 1.149e-24 -23.940 -23.940 0.000 39.04 +C(4) 1.226e+00 + CO2 1.077e+00 1.077e+00 0.032 0.032 0.000 36.68 + (CO2)2 7.382e-02 7.383e-02 -1.132 -1.132 0.000 73.37 + HCO3- 8.210e-04 7.928e-04 -3.086 -3.101 -0.015 26.14 + CO3-2 1.077e-10 9.367e-11 -9.968 -10.028 -0.061 -2.76 +H(0) 2.269e-14 + H2 1.134e-14 1.135e-14 -13.945 -13.945 0.000 28.48 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.866 -50.866 0.000 32.40 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(323 K, 145 atm) + Phase SI** log IAP log K(348 K, 223 atm) - CH4(g) -104.96 -108.01 -3.05 CH4 - CO2(g) 1.85 0.05 -1.79 CO2 Pressure 143.6 atm, phi 0.488 - H2(g) -32.40 -35.60 -3.20 H2 - H2O(g) -0.88 -0.01 0.87 H2O Pressure 0.9 atm, phi 0.148 - O2(g) -10.77 -13.88 -3.10 O2 + CH4(g) -20.80 -23.94 -3.14 CH4 + CO2(g) 2.03 0.03 -2.00 CO2 Pressure 219.8 atm, phi 0.487 + H2(g) -10.72 -13.95 -3.23 H2 + H2O(g) -0.37 -0.01 0.36 H2O Pressure 2.7 atm, phi 0.158 + O2(g) -47.66 -50.87 -3.21 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4412,7 +7738,7 @@ Reaction step 18. Using solution 1. Using gas phase 1. -Using temperature 2. +Using temperature 3. Using reaction 1. Reaction 1. @@ -4431,74 +7757,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 160.38 atmospheres (Peng-Robinson calculation) +Total pressure: 247.32 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 6.31e-02 liters/mole - P * Vm / RT: 0.38136 (Compressibility Factor Z) + Molar volume: 6.27e-02 liters/mole + P * Vm / RT: 0.54296 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.20 1.593e+02 0.457 1.478e+01 1.576e+01 9.764e-01 -H2O(g) 0.01 1.031e+00 0.129 9.102e-02 1.020e-01 1.094e-02 +CO2(g) 2.39 2.442e+02 0.464 1.478e+01 1.574e+01 9.655e-01 +H2O(g) 0.49 3.103e+00 0.140 1.818e-01 2.001e-01 1.830e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.245e+00 1.243e+00 + C 1.261e+00 1.256e+00 ----------------------------Description of solution---------------------------- - pH = 3.082 Charge balance - pe = 12.930 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 368 - Density (g/cm³) = 1.00524 - Volume (L) = 1.04738 - Viscosity (mPa s) = 0.57819 + pH = 3.090 Charge balance + pe = 2.124 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 480 + Density (g/cm³) = 0.99500 + Volume (L) = 1.05696 + Viscosity (mPa s) = 0.39647 Activity of water = 0.980 - Ionic strength (mol/kgw) = 8.561e-04 - Mass of water (kg) = 9.981e-01 - Total alkalinity (eq/kg) = 1.218e-09 - Total CO2 (mol/kg) = 1.245e+00 - Temperature (°C) = 50.00 - Pressure (atm) = 160.38 - Electrical balance (eq) = -1.216e-09 + Ionic strength (mol/kgw) = 8.413e-04 + Mass of water (kg) = 9.964e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.261e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 247.32 + Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 43 - Total H = 1.108085e+02 - Total O = 5.789024e+01 + Iterations = 60 + Total H = 1.106123e+02 + Total O = 5.781815e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.561e-04 8.285e-04 -3.067 -3.082 -0.014 0.00 - OH- 7.651e-11 7.391e-11 -10.116 -10.131 -0.015 -3.97 - H2O 5.551e+01 9.797e-01 1.744 -0.009 0.000 18.11 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -106.970 -106.970 0.000 37.42 -C(4) 1.245e+00 - CO2 1.146e+00 1.146e+00 0.059 0.059 0.000 35.49 - (CO2)2 4.929e-02 4.930e-02 -1.307 -1.307 0.000 70.97 - HCO3- 8.561e-04 8.276e-04 -3.067 -3.082 -0.015 26.16 - CO3-2 9.056e-11 7.907e-11 -10.043 -10.102 -0.059 -1.77 -H(0) 8.964e-36 - H2 4.482e-36 4.483e-36 -35.349 -35.348 0.000 28.51 -O(0) 8.076e-15 - O2 4.038e-15 4.039e-15 -14.394 -14.394 0.000 31.58 + H+ 8.413e-04 8.131e-04 -3.075 -3.090 -0.015 0.00 + OH- 3.140e-10 3.030e-10 -9.503 -9.519 -0.016 -5.24 + H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.28 +C(-4) 2.508e-24 + CH4 2.508e-24 2.509e-24 -23.601 -23.601 0.000 39.03 +C(4) 1.261e+00 + CO2 1.104e+00 1.105e+00 0.043 0.043 0.000 36.64 + (CO2)2 7.762e-02 7.764e-02 -1.110 -1.110 0.000 73.28 + HCO3- 8.413e-04 8.122e-04 -3.075 -3.090 -0.015 26.24 + CO3-2 1.105e-10 9.594e-11 -9.957 -10.018 -0.061 -2.53 +H(0) 2.696e-14 + H2 1.348e-14 1.348e-14 -13.870 -13.870 0.000 28.47 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -51.036 -51.036 0.000 32.34 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(323 K, 160 atm) + Phase SI** log IAP log K(348 K, 247 atm) - CH4(g) -103.91 -106.97 -3.06 CH4 - CO2(g) 1.86 0.06 -1.80 CO2 Pressure 159.3 atm, phi 0.457 - H2(g) -32.14 -35.35 -3.21 H2 - H2O(g) -0.88 -0.01 0.87 H2O Pressure 1.0 atm, phi 0.129 - O2(g) -11.28 -14.39 -3.11 O2 + CH4(g) -20.44 -23.60 -3.16 CH4 + CO2(g) 2.05 0.04 -2.01 CO2 Pressure 244.2 atm, phi 0.464 + H2(g) -10.63 -13.87 -3.24 H2 + H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.1 atm, phi 0.140 + O2(g) -47.82 -51.04 -3.22 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4507,7 +7833,7 @@ Reaction step 19. Using solution 1. Using gas phase 1. -Using temperature 2. +Using temperature 3. Using reaction 1. Reaction 1. @@ -4526,74 +7852,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 180.60 atmospheres (Peng-Robinson calculation) +Total pressure: 277.14 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 5.94e-02 liters/mole - P * Vm / RT: 0.40435 (Compressibility Factor Z) + Molar volume: 5.91e-02 liters/mole + P * Vm / RT: 0.57315 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.25 1.794e+02 0.426 1.576e+01 1.673e+01 9.733e-01 -H2O(g) 0.08 1.215e+00 0.111 1.020e-01 1.133e-01 1.134e-02 +CO2(g) 2.44 2.736e+02 0.441 1.574e+01 1.671e+01 9.628e-01 +H2O(g) 0.55 3.579e+00 0.123 2.001e-01 2.186e-01 1.854e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.272e+00 1.270e+00 + C 1.298e+00 1.293e+00 ----------------------------Description of solution---------------------------- - pH = 3.073 Charge balance - pe = 12.959 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 375 - Density (g/cm³) = 1.00631 - Volume (L) = 1.04724 - Viscosity (mPa s) = 0.57925 + pH = 3.078 Charge balance + pe = 2.151 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 492 + Density (g/cm³) = 0.99654 + Volume (L) = 1.05664 + Viscosity (mPa s) = 0.39765 Activity of water = 0.979 - Ionic strength (mol/kgw) = 8.735e-04 - Mass of water (kg) = 9.979e-01 - Total alkalinity (eq/kg) = 1.218e-09 - Total CO2 (mol/kg) = 1.272e+00 - Temperature (°C) = 50.00 - Pressure (atm) = 180.60 - Electrical balance (eq) = -1.216e-09 + Ionic strength (mol/kgw) = 8.646e-04 + Mass of water (kg) = 9.960e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.298e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 277.14 + Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 56 - Total H = 1.107858e+02 - Total O = 5.793238e+01 + Iterations = 67 + Total H = 1.105752e+02 + Total O = 5.787410e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.735e-04 8.451e-04 -3.059 -3.073 -0.014 0.00 - OH- 7.627e-11 7.366e-11 -10.118 -10.133 -0.015 -3.99 - H2O 5.551e+01 9.792e-01 1.744 -0.009 0.000 18.09 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.134 -107.134 0.000 37.43 -C(4) 1.272e+00 - CO2 1.169e+00 1.169e+00 0.068 0.068 0.000 35.47 - (CO2)2 5.130e-02 5.131e-02 -1.290 -1.290 0.000 70.93 - HCO3- 8.735e-04 8.441e-04 -3.059 -3.074 -0.015 26.23 - CO3-2 9.255e-11 8.072e-11 -10.034 -10.093 -0.059 -1.59 -H(0) 7.998e-36 - H2 3.999e-36 4.000e-36 -35.398 -35.398 0.000 28.51 -O(0) 9.740e-15 - O2 4.870e-15 4.871e-15 -14.312 -14.312 0.000 31.53 + H+ 8.646e-04 8.353e-04 -3.063 -3.078 -0.015 0.00 + OH- 3.134e-10 3.023e-10 -9.504 -9.520 -0.016 -5.33 + H2O 5.551e+01 9.793e-01 1.744 -0.009 0.000 18.26 +C(-4) 1.866e-24 + CH4 1.866e-24 1.866e-24 -23.729 -23.729 0.000 39.03 +C(4) 1.298e+00 + CO2 1.134e+00 1.134e+00 0.055 0.055 0.000 36.59 + (CO2)2 8.181e-02 8.183e-02 -1.087 -1.087 0.000 73.19 + HCO3- 8.646e-04 8.343e-04 -3.063 -3.079 -0.015 26.36 + CO3-2 1.139e-10 9.872e-11 -9.944 -10.006 -0.062 -2.26 +H(0) 2.439e-14 + H2 1.219e-14 1.220e-14 -13.914 -13.914 0.000 28.45 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.973 -50.973 0.000 32.27 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(323 K, 181 atm) + Phase SI** log IAP log K(348 K, 277 atm) - CH4(g) -104.06 -107.13 -3.07 CH4 - CO2(g) 1.88 0.07 -1.82 CO2 Pressure 179.4 atm, phi 0.426 - H2(g) -32.18 -35.40 -3.22 H2 - H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.2 atm, phi 0.111 - O2(g) -11.19 -14.31 -3.12 O2 + CH4(g) -20.55 -23.73 -3.18 CH4 + CO2(g) 2.08 0.05 -2.03 CO2 Pressure 273.6 atm, phi 0.441 + H2(g) -10.66 -13.91 -3.25 H2 + H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.6 atm, phi 0.123 + O2(g) -47.74 -50.97 -3.23 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4602,7 +7928,7 @@ Reaction step 20. Using solution 1. Using gas phase 1. -Using temperature 2. +Using temperature 3. Using reaction 1. Reaction 1. @@ -4621,74 +7947,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 206.19 atmospheres (Peng-Robinson calculation) +Total pressure: 313.08 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 5.61e-02 liters/mole - P * Vm / RT: 0.43621 (Compressibility Factor Z) + Molar volume: 5.59e-02 liters/mole + P * Vm / RT: 0.61208 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.31 2.047e+02 0.394 1.673e+01 1.770e+01 9.699e-01 -H2O(g) 0.16 1.445e+00 0.095 1.133e-01 1.249e-01 1.161e-02 +CO2(g) 2.49 3.089e+02 0.420 1.671e+01 1.767e+01 9.598e-01 +H2O(g) 0.62 4.146e+00 0.109 2.186e-01 2.371e-01 1.851e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.303e+00 1.300e+00 + C 1.339e+00 1.333e+00 ----------------------------Description of solution---------------------------- - pH = 3.063 Charge balance - pe = 13.006 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 382 - Density (g/cm³) = 1.00763 - Volume (L) = 1.04697 - Viscosity (mPa s) = 0.58051 + pH = 3.065 Charge balance + pe = 2.230 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 506 + Density (g/cm³) = 0.99835 + Volume (L) = 1.05616 + Viscosity (mPa s) = 0.39904 Activity of water = 0.979 - Ionic strength (mol/kgw) = 8.944e-04 - Mass of water (kg) = 9.977e-01 - Total alkalinity (eq/kg) = 1.218e-09 - Total CO2 (mol/kg) = 1.303e+00 - Temperature (°C) = 50.00 - Pressure (atm) = 206.19 - Electrical balance (eq) = -1.216e-09 + Ionic strength (mol/kgw) = 8.914e-04 + Mass of water (kg) = 9.957e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.339e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 313.08 + Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 65 - Total H = 1.107626e+02 - Total O = 5.798099e+01 + Iterations = 76 + Total H = 1.105382e+02 + Total O = 5.793600e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.944e-04 8.650e-04 -3.048 -3.063 -0.015 0.00 - OH- 7.611e-11 7.347e-11 -10.119 -10.134 -0.015 -4.02 - H2O 5.551e+01 9.787e-01 1.744 -0.009 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.434 -107.434 0.000 37.44 -C(4) 1.303e+00 - CO2 1.195e+00 1.195e+00 0.077 0.077 0.000 35.44 - (CO2)2 5.359e-02 5.360e-02 -1.271 -1.271 0.000 70.88 - HCO3- 8.944e-04 8.641e-04 -3.048 -3.063 -0.015 26.32 - CO3-2 9.511e-11 8.283e-11 -10.022 -10.082 -0.060 -1.38 -H(0) 6.572e-36 - H2 3.286e-36 3.287e-36 -35.483 -35.483 0.000 28.49 -O(0) 1.370e-14 - O2 6.852e-15 6.853e-15 -14.164 -14.164 0.000 31.48 + H+ 8.914e-04 8.608e-04 -3.050 -3.065 -0.015 0.00 + OH- 3.135e-10 3.022e-10 -9.504 -9.520 -0.016 -5.43 + H2O 5.551e+01 9.787e-01 1.744 -0.009 0.000 18.23 +C(-4) 5.452e-25 + CH4 5.452e-25 5.453e-25 -24.263 -24.263 0.000 39.02 +C(4) 1.339e+00 + CO2 1.165e+00 1.166e+00 0.066 0.067 0.000 36.53 + (CO2)2 8.643e-02 8.645e-02 -1.063 -1.063 0.000 73.07 + HCO3- 8.914e-04 8.598e-04 -3.050 -3.066 -0.016 26.50 + CO3-2 1.180e-10 1.021e-10 -9.928 -9.991 -0.063 -1.94 +H(0) 1.739e-14 + H2 8.695e-15 8.697e-15 -14.061 -14.061 0.000 28.44 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.708 -50.708 0.000 32.18 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(323 K, 206 atm) + Phase SI** log IAP log K(348 K, 313 atm) - CH4(g) -104.35 -107.43 -3.09 CH4 - CO2(g) 1.91 0.08 -1.83 CO2 Pressure 204.7 atm, phi 0.394 - H2(g) -32.25 -35.48 -3.23 H2 - H2O(g) -0.86 -0.01 0.86 H2O Pressure 1.4 atm, phi 0.095 - O2(g) -11.03 -14.16 -3.14 O2 + CH4(g) -21.07 -24.26 -3.20 CH4 + CO2(g) 2.11 0.07 -2.05 CO2 Pressure 308.9 atm, phi 0.420 + H2(g) -10.79 -14.06 -3.27 H2 + H2O(g) -0.35 -0.01 0.34 H2O Pressure 4.1 atm, phi 0.109 + O2(g) -47.46 -50.71 -3.25 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4697,7 +8023,7 @@ Reaction step 21. Using solution 1. Using gas phase 1. -Using temperature 2. +Using temperature 3. Using reaction 1. Reaction 1. @@ -4716,83 +8042,90 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 238.31 atmospheres (Peng-Robinson calculation) +Total pressure: 356.38 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 5.32e-02 liters/mole - P * Vm / RT: 0.47795 (Compressibility Factor Z) + Molar volume: 5.30e-02 liters/mole + P * Vm / RT: 0.66077 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.37 2.366e+02 0.365 1.770e+01 1.867e+01 9.664e-01 -H2O(g) 0.24 1.731e+00 0.081 1.249e-01 1.366e-01 1.171e-02 +CO2(g) 2.55 3.516e+02 0.401 1.767e+01 1.862e+01 9.566e-01 +H2O(g) 0.68 4.819e+00 0.096 2.371e-01 2.553e-01 1.819e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.337e+00 1.333e+00 + C 1.383e+00 1.377e+00 ----------------------------Description of solution---------------------------- - pH = 3.051 Charge balance - pe = 13.077 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 392 - Density (g/cm³) = 1.00924 - Volume (L) = 1.04656 - Viscosity (mPa s) = 0.58202 + pH = 3.050 Charge balance + pe = 2.295 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 522 + Density (g/cm³) = 1.00048 + Volume (L) = 1.05549 + Viscosity (mPa s) = 0.40068 Activity of water = 0.978 - Ionic strength (mol/kgw) = 9.196e-04 - Mass of water (kg) = 9.975e-01 - Total alkalinity (eq/kg) = 1.218e-09 - Total CO2 (mol/kg) = 1.337e+00 - Temperature (°C) = 50.00 - Pressure (atm) = 238.31 - Electrical balance (eq) = -1.215e-09 + Ionic strength (mol/kgw) = 9.224e-04 + Mass of water (kg) = 9.954e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.383e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 356.38 + Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 75 - Total H = 1.107392e+02 - Total O = 5.803656e+01 + Iterations = 86 + Total H = 1.105018e+02 + Total O = 5.800454e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.196e-04 8.890e-04 -3.036 -3.051 -0.015 0.00 - OH- 7.605e-11 7.339e-11 -10.119 -10.134 -0.015 -4.04 - H2O 5.551e+01 9.782e-01 1.744 -0.010 0.000 18.05 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.915 -107.915 0.000 37.46 -C(4) 1.337e+00 - CO2 1.223e+00 1.224e+00 0.088 0.088 0.000 35.41 - (CO2)2 5.620e-02 5.621e-02 -1.250 -1.250 0.000 70.81 - HCO3- 9.196e-04 8.880e-04 -3.036 -3.052 -0.015 26.43 - CO3-2 9.837e-11 8.553e-11 -10.007 -10.068 -0.061 -1.11 -H(0) 4.838e-36 - H2 2.419e-36 2.419e-36 -35.616 -35.616 0.000 28.48 -O(0) 2.372e-14 - O2 1.186e-14 1.186e-14 -13.926 -13.926 0.000 31.42 + H+ 9.224e-04 8.903e-04 -3.035 -3.050 -0.015 0.00 + OH- 3.144e-10 3.029e-10 -9.502 -9.519 -0.016 -5.54 + H2O 5.551e+01 9.780e-01 1.744 -0.010 0.000 18.20 +C(-4) 2.089e-25 + CH4 2.089e-25 2.090e-25 -24.680 -24.680 0.000 39.01 +C(4) 1.383e+00 + CO2 1.199e+00 1.199e+00 0.079 0.079 0.000 36.47 + (CO2)2 9.152e-02 9.154e-02 -1.038 -1.038 0.000 72.93 + HCO3- 9.224e-04 8.892e-04 -3.035 -3.051 -0.016 26.67 + CO3-2 1.231e-10 1.064e-10 -9.910 -9.973 -0.064 -1.57 +H(0) 1.320e-14 + H2 6.602e-15 6.603e-15 -14.180 -14.180 0.000 28.42 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.504 -50.504 0.000 32.08 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(323 K, 238 atm) + Phase SI** log IAP log K(348 K, 356 atm) - CH4(g) -104.81 -107.92 -3.10 CH4 - CO2(g) 1.94 0.09 -1.85 CO2 Pressure 236.6 atm, phi 0.365 - H2(g) -32.37 -35.62 -3.25 H2 - H2O(g) -0.86 -0.01 0.85 H2O Pressure 1.7 atm, phi 0.081 - O2(g) -10.77 -13.93 -3.15 O2 + CH4(g) -21.46 -24.68 -3.22 CH4 + CO2(g) 2.15 0.08 -2.07 CO2 Pressure 351.6 atm, phi 0.401 + H2(g) -10.89 -14.18 -3.29 H2 + H2O(g) -0.33 -0.01 0.32 H2O Pressure 4.8 atm, phi 0.096 + O2(g) -47.23 -50.50 -3.27 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 22. +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + Using solution 1. Using gas phase 1. -Using temperature 2. +Using temperature 3. Using reaction 1. Reaction 1. @@ -4811,74 +8144,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 278.39 atmospheres (Peng-Robinson calculation) +Total pressure: 408.56 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 5.06e-02 liters/mole - P * Vm / RT: 0.53082 (Compressibility Factor Z) + Molar volume: 5.04e-02 liters/mole + P * Vm / RT: 0.72047 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.44 2.763e+02 0.338 1.867e+01 1.963e+01 9.627e-01 -H2O(g) 0.32 2.086e+00 0.069 1.366e-01 1.482e-01 1.162e-02 +CO2(g) 2.61 4.029e+02 0.385 1.862e+01 1.958e+01 9.533e-01 +H2O(g) 0.75 5.616e+00 0.085 2.553e-01 2.728e-01 1.752e-02 -----------------------------Solution composition------------------------------ - Elements Molality Moles - - C 1.374e+00 1.371e+00 - -----------------------------Description of solution---------------------------- - - pH = 3.037 Charge balance - pe = 13.058 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 403 - Density (g/cm³) = 1.01120 - Volume (L) = 1.04594 - Viscosity (mPa s) = 0.58381 - Activity of water = 0.978 - Ionic strength (mol/kgw) = 9.498e-04 - Mass of water (kg) = 9.973e-01 - Total alkalinity (eq/kg) = 1.219e-09 - Total CO2 (mol/kg) = 1.374e+00 - Temperature (°C) = 50.00 - Pressure (atm) = 278.39 - Electrical balance (eq) = -1.215e-09 + Elements Molality Moles + + C 1.431e+00 1.423e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.034 Charge balance + pe = 12.341 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 541 + Density (g/cm³) = 1.00298 + Volume (L) = 1.05459 + Viscosity (mPa s) = 0.40260 + Activity of water = 0.977 + Ionic strength (mol/kgw) = 9.585e-04 + Mass of water (kg) = 9.951e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.431e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 408.56 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 86 - Total H = 1.107160e+02 - Total O = 5.809945e+01 + Iterations = 122 (223 overall) + Total H = 1.104668e+02 + Total O = 5.808036e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.498e-04 9.178e-04 -3.022 -3.037 -0.015 0.00 - OH- 7.616e-11 7.346e-11 -10.118 -10.134 -0.016 -4.08 - H2O 5.551e+01 9.776e-01 1.744 -0.010 0.000 18.02 + H+ 9.585e-04 9.247e-04 -3.018 -3.034 -0.016 0.00 + OH- 3.166e-10 3.048e-10 -9.500 -9.516 -0.016 -5.68 + H2O 5.551e+01 9.773e-01 1.744 -0.010 0.000 18.16 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.667 -107.667 0.000 37.48 -C(4) 1.374e+00 - CO2 1.255e+00 1.255e+00 0.099 0.099 0.000 35.37 - (CO2)2 5.915e-02 5.916e-02 -1.228 -1.228 0.000 70.73 - HCO3- 9.498e-04 9.167e-04 -3.022 -3.038 -0.015 26.56 - CO3-2 1.025e-10 8.898e-11 -9.989 -10.051 -0.062 -0.79 -H(0) 5.390e-36 - H2 2.695e-36 2.695e-36 -35.569 -35.569 0.000 28.46 -O(0) 1.765e-14 - O2 8.823e-15 8.825e-15 -14.054 -14.054 0.000 31.34 + CH4 0.000e+00 0.000e+00 -104.932 -104.932 0.000 39.00 +C(4) 1.431e+00 + CO2 1.235e+00 1.236e+00 0.092 0.092 0.000 36.39 + (CO2)2 9.711e-02 9.713e-02 -1.013 -1.013 0.000 72.77 + HCO3- 9.585e-04 9.235e-04 -3.018 -3.035 -0.016 26.86 + CO3-2 1.295e-10 1.116e-10 -9.888 -9.952 -0.065 -1.13 +H(0) 1.096e-34 + H2 5.478e-35 5.479e-35 -34.261 -34.261 0.000 28.40 +O(0) 8.268e-11 + O2 4.134e-11 4.135e-11 -10.384 -10.384 0.000 31.97 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(323 K, 278 atm) + Phase SI** log IAP log K(348 K, 409 atm) - CH4(g) -104.54 -107.67 -3.13 CH4 - CO2(g) 1.97 0.10 -1.87 CO2 Pressure 276.3 atm, phi 0.338 - H2(g) -32.30 -35.57 -3.27 H2 - H2O(g) -0.84 -0.01 0.83 H2O Pressure 2.1 atm, phi 0.069 - O2(g) -10.88 -14.05 -3.17 O2 + CH4(g) -101.68 -104.93 -3.25 CH4 + CO2(g) 2.19 0.09 -2.10 CO2 Pressure 402.9 atm, phi 0.385 + H2(g) -30.95 -34.26 -3.31 H2 + H2O(g) -0.32 -0.01 0.31 H2O Pressure 5.6 atm, phi 0.085 + O2(g) -7.09 -10.38 -3.30 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4894,7 +8227,7 @@ WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. -Using temperature 2. +Using temperature 3. Using reaction 1. Reaction 1. @@ -4913,74 +8246,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 328.12 atmospheres (Peng-Robinson calculation) +Total pressure: 471.44 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 4.82e-02 liters/mole - P * Vm / RT: 0.59639 (Compressibility Factor Z) + Molar volume: 4.80e-02 liters/mole + P * Vm / RT: 0.79276 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.51 3.256e+02 0.315 1.963e+01 2.059e+01 9.591e-01 -H2O(g) 0.40 2.523e+00 0.059 1.482e-01 1.595e-01 1.130e-02 +CO2(g) 2.67 4.649e+02 0.372 1.958e+01 2.053e+01 9.500e-01 +H2O(g) 0.82 6.552e+00 0.076 2.728e-01 2.893e-01 1.646e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.416e+00 1.412e+00 + C 1.481e+00 1.474e+00 ----------------------------Description of solution---------------------------- - pH = 3.021 Charge balance - pe = 14.519 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 417 - Density (g/cm³) = 1.01357 - Volume (L) = 1.04507 - Viscosity (mPa s) = 0.58594 + pH = 3.016 Charge balance + pe = 12.359 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 563 + Density (g/cm³) = 1.00591 + Volume (L) = 1.05341 + Viscosity (mPa s) = 0.40487 Activity of water = 0.977 - Ionic strength (mol/kgw) = 9.860e-04 - Mass of water (kg) = 9.971e-01 - Total alkalinity (eq/kg) = 1.219e-09 - Total CO2 (mol/kg) = 1.416e+00 - Temperature (°C) = 50.00 - Pressure (atm) = 328.12 - Electrical balance (eq) = -1.215e-09 + Ionic strength (mol/kgw) = 1.001e-03 + Mass of water (kg) = 9.948e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 1.481e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 471.44 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 43 (144 overall) - Total H = 1.106934e+02 - Total O = 5.816996e+01 + Iterations = 35 (136 overall) + Total H = 1.104339e+02 + Total O = 5.816398e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.860e-04 9.524e-04 -3.006 -3.021 -0.015 0.00 - OH- 7.650e-11 7.375e-11 -10.116 -10.132 -0.016 -4.12 - H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 17.98 + H+ 1.001e-03 9.647e-04 -3.000 -3.016 -0.016 0.00 + OH- 3.203e-10 3.082e-10 -9.494 -9.511 -0.017 -5.84 + H2O 5.551e+01 9.766e-01 1.744 -0.010 0.000 18.11 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.243 -119.243 0.000 37.50 -C(4) 1.416e+00 - CO2 1.290e+00 1.290e+00 0.111 0.111 0.000 35.32 - (CO2)2 6.246e-02 6.248e-02 -1.204 -1.204 0.000 70.63 - HCO3- 9.860e-04 9.512e-04 -3.006 -3.022 -0.016 26.72 - CO3-2 1.078e-10 9.339e-11 -9.967 -10.030 -0.062 -0.39 -H(0) 6.592e-39 - H2 3.296e-39 3.297e-39 -38.482 -38.482 0.000 28.45 -O(0) 1.069e-08 - O2 5.344e-09 5.345e-09 -8.272 -8.272 0.000 31.25 + CH4 0.000e+00 0.000e+00 -104.948 -104.948 0.000 38.98 +C(4) 1.481e+00 + CO2 1.274e+00 1.274e+00 0.105 0.105 0.000 36.29 + (CO2)2 1.032e-01 1.033e-01 -0.986 -0.986 0.000 72.58 + HCO3- 1.001e-03 9.634e-04 -3.000 -3.016 -0.016 27.09 + CO3-2 1.374e-10 1.181e-10 -9.862 -9.928 -0.066 -0.62 +H(0) 1.034e-34 + H2 5.169e-35 5.170e-35 -34.287 -34.286 0.000 28.38 +O(0) 8.270e-11 + O2 4.135e-11 4.136e-11 -10.384 -10.383 0.000 31.83 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(323 K, 328 atm) + Phase SI** log IAP log K(348 K, 471 atm) - CH4(g) -116.08 -119.24 -3.16 CH4 - CO2(g) 2.01 0.11 -1.90 CO2 Pressure 325.6 atm, phi 0.315 - H2(g) -35.19 -38.48 -3.29 H2 - H2O(g) -0.83 -0.01 0.82 H2O Pressure 2.5 atm, phi 0.059 - O2(g) -5.07 -8.27 -3.20 O2 + CH4(g) -101.66 -104.95 -3.29 CH4 + CO2(g) 2.24 0.11 -2.13 CO2 Pressure 464.9 atm, phi 0.372 + H2(g) -30.95 -34.29 -3.34 H2 + H2O(g) -0.30 -0.01 0.29 H2O Pressure 6.6 atm, phi 0.076 + O2(g) -7.06 -10.38 -3.33 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4996,7 +8329,7 @@ WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. -Using temperature 2. +Using temperature 3. Using reaction 1. Reaction 1. @@ -5015,74 +8348,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 389.62 atmospheres (Peng-Robinson calculation) +Total pressure: 547.25 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 4.61e-02 liters/mole - P * Vm / RT: 0.67665 (Compressibility Factor Z) + Molar volume: 4.59e-02 liters/mole + P * Vm / RT: 0.87960 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.59 3.866e+02 0.296 2.059e+01 2.154e+01 9.555e-01 -H2O(g) 0.48 3.055e+00 0.050 1.595e-01 1.702e-01 1.071e-02 +CO2(g) 2.73 5.396e+02 0.364 2.053e+01 2.147e+01 9.466e-01 +H2O(g) 0.88 7.646e+00 0.068 2.893e-01 3.042e-01 1.496e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.461e+00 1.456e+00 + C 1.535e+00 1.527e+00 ----------------------------Description of solution---------------------------- - pH = 3.003 Charge balance - pe = 14.536 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 433 - Density (g/cm³) = 1.01643 - Volume (L) = 1.04387 - Viscosity (mPa s) = 0.58847 + pH = 2.995 Charge balance + pe = 12.378 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 589 + Density (g/cm³) = 1.00936 + Volume (L) = 1.05188 + Viscosity (mPa s) = 0.40755 Activity of water = 0.976 - Ionic strength (mol/kgw) = 1.030e-03 - Mass of water (kg) = 9.969e-01 - Total alkalinity (eq/kg) = 1.219e-09 - Total CO2 (mol/kg) = 1.461e+00 - Temperature (°C) = 50.00 - Pressure (atm) = 389.62 - Electrical balance (eq) = -1.215e-09 + Ionic strength (mol/kgw) = 1.050e-03 + Mass of water (kg) = 9.945e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 1.535e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 547.25 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 (136 overall) - Total H = 1.106719e+02 - Total O = 5.824829e+01 + Iterations = 36 (137 overall) + Total H = 1.104039e+02 + Total O = 5.825586e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.030e-03 9.938e-04 -2.987 -3.003 -0.015 0.00 - OH- 7.716e-11 7.434e-11 -10.113 -10.129 -0.016 -4.17 - H2O 5.551e+01 9.763e-01 1.744 -0.010 0.000 17.94 + H+ 1.050e-03 1.012e-03 -2.979 -2.995 -0.016 0.00 + OH- 3.262e-10 3.137e-10 -9.486 -9.504 -0.017 -6.01 + H2O 5.551e+01 9.757e-01 1.744 -0.011 0.000 18.05 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.260 -119.260 0.000 37.52 -C(4) 1.461e+00 - CO2 1.327e+00 1.328e+00 0.123 0.123 0.000 35.26 - (CO2)2 6.615e-02 6.616e-02 -1.179 -1.179 0.000 70.51 - HCO3- 1.030e-03 9.926e-04 -2.987 -3.003 -0.016 26.91 - CO3-2 1.147e-10 9.905e-11 -9.941 -10.004 -0.064 0.08 -H(0) 6.203e-39 - H2 3.102e-39 3.102e-39 -38.508 -38.508 0.000 28.42 -O(0) 1.069e-08 - O2 5.345e-09 5.346e-09 -8.272 -8.272 0.000 31.14 + CH4 0.000e+00 0.000e+00 -104.969 -104.969 0.000 38.96 +C(4) 1.535e+00 + CO2 1.314e+00 1.315e+00 0.119 0.119 0.000 36.18 + (CO2)2 1.099e-01 1.100e-01 -0.959 -0.959 0.000 72.36 + HCO3- 1.050e-03 1.010e-03 -2.979 -2.996 -0.017 27.35 + CO3-2 1.474e-10 1.263e-10 -9.832 -9.899 -0.067 -0.02 +H(0) 9.645e-35 + H2 4.822e-35 4.824e-35 -34.317 -34.317 0.000 28.36 +O(0) 8.270e-11 + O2 4.135e-11 4.136e-11 -10.383 -10.383 0.000 31.68 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(323 K, 390 atm) + Phase SI** log IAP log K(348 K, 547 atm) - CH4(g) -116.06 -119.26 -3.20 CH4 - CO2(g) 2.06 0.12 -1.94 CO2 Pressure 386.6 atm, phi 0.296 - H2(g) -35.19 -38.51 -3.32 H2 - H2O(g) -0.81 -0.01 0.80 H2O Pressure 3.1 atm, phi 0.050 - O2(g) -5.04 -8.27 -3.23 O2 + CH4(g) -101.63 -104.97 -3.34 CH4 + CO2(g) 2.29 0.12 -2.17 CO2 Pressure 539.6 atm, phi 0.364 + H2(g) -30.95 -34.32 -3.37 H2 + H2O(g) -0.28 -0.01 0.27 H2O Pressure 7.6 atm, phi 0.068 + O2(g) -7.02 -10.38 -3.36 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5098,7 +8431,7 @@ WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. -Using temperature 2. +Using temperature 3. Using reaction 1. Reaction 1. @@ -5117,74 +8450,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 465.50 atmospheres (Peng-Robinson calculation) +Total pressure: 638.75 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 4.41e-02 liters/mole - P * Vm / RT: 0.77414 (Compressibility Factor Z) + Molar volume: 4.40e-02 liters/mole + P * Vm / RT: 0.98348 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.66 4.618e+02 0.282 2.154e+01 2.250e+01 9.520e-01 -H2O(g) 0.57 3.696e+00 0.044 1.702e-01 1.801e-01 9.820e-03 +CO2(g) 2.80 6.298e+02 0.360 2.147e+01 2.242e+01 9.433e-01 +H2O(g) 0.95 8.913e+00 0.062 3.042e-01 3.172e-01 1.297e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.509e+00 1.504e+00 - -----------------------------Description of solution---------------------------- - - pH = 2.981 Charge balance - pe = 14.556 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 453 - Density (g/cm³) = 1.01986 - Volume (L) = 1.04226 - Viscosity (mPa s) = 0.59150 - Activity of water = 0.976 - Ionic strength (mol/kgw) = 1.082e-03 - Mass of water (kg) = 9.967e-01 - Total alkalinity (eq/kg) = 1.219e-09 - Total CO2 (mol/kg) = 1.509e+00 - Temperature (°C) = 50.00 - Pressure (atm) = 465.50 - Electrical balance (eq) = -1.215e-09 + C 1.593e+00 1.584e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.972 Charge balance + pe = 12.400 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 619 + Density (g/cm³) = 1.01339 + Volume (L) = 1.04992 + Viscosity (mPa s) = 0.41074 + Activity of water = 0.975 + Ionic strength (mol/kgw) = 1.108e-03 + Mass of water (kg) = 9.943e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 1.593e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 638.75 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) - Total H = 1.106523e+02 - Total O = 5.833442e+01 + Total H = 1.103780e+02 + Total O = 5.835630e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.082e-03 1.044e-03 -2.966 -2.981 -0.016 0.00 - OH- 7.827e-11 7.534e-11 -10.106 -10.123 -0.017 -4.22 - H2O 5.551e+01 9.755e-01 1.744 -0.011 0.000 17.88 + H+ 1.108e-03 1.067e-03 -2.955 -2.972 -0.016 0.00 + OH- 3.351e-10 3.220e-10 -9.475 -9.492 -0.017 -6.22 + H2O 5.551e+01 9.749e-01 1.744 -0.011 0.000 17.99 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.283 -119.283 0.000 37.55 -C(4) 1.509e+00 - CO2 1.368e+00 1.368e+00 0.136 0.136 0.000 35.18 - (CO2)2 7.022e-02 7.023e-02 -1.154 -1.153 0.000 70.37 - HCO3- 1.082e-03 1.042e-03 -2.966 -2.982 -0.016 27.14 - CO3-2 1.235e-10 1.063e-10 -9.909 -9.973 -0.065 0.64 -H(0) 5.756e-39 - H2 2.878e-39 2.879e-39 -38.541 -38.541 0.000 28.39 -O(0) 1.069e-08 - O2 5.346e-09 5.347e-09 -8.272 -8.272 0.000 31.01 + CH4 0.000e+00 0.000e+00 -104.996 -104.996 0.000 38.94 +C(4) 1.593e+00 + CO2 1.357e+00 1.357e+00 0.133 0.133 0.000 36.05 + (CO2)2 1.172e-01 1.173e-01 -0.931 -0.931 0.000 72.11 + HCO3- 1.108e-03 1.065e-03 -2.955 -2.973 -0.017 27.65 + CO3-2 1.600e-10 1.367e-10 -9.796 -9.864 -0.068 0.66 +H(0) 8.872e-35 + H2 4.436e-35 4.437e-35 -34.353 -34.353 0.000 28.33 +O(0) 8.272e-11 + O2 4.136e-11 4.137e-11 -10.383 -10.383 0.000 31.50 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(323 K, 466 atm) + Phase SI** log IAP log K(348 K, 639 atm) - CH4(g) -116.04 -119.28 -3.25 CH4 - CO2(g) 2.11 0.14 -1.98 CO2 Pressure 461.8 atm, phi 0.282 - H2(g) -35.19 -38.54 -3.35 H2 - H2O(g) -0.79 -0.01 0.78 H2O Pressure 3.7 atm, phi 0.044 - O2(g) -5.01 -8.27 -3.27 O2 + CH4(g) -101.61 -105.00 -3.39 CH4 + CO2(g) 2.36 0.13 -2.22 CO2 Pressure 629.8 atm, phi 0.360 + H2(g) -30.95 -34.35 -3.41 H2 + H2O(g) -0.26 -0.01 0.25 H2O Pressure 8.9 atm, phi 0.062 + O2(g) -6.98 -10.38 -3.40 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5200,7 +8533,7 @@ WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. -Using temperature 2. +Using temperature 3. Using reaction 1. Reaction 1. @@ -5219,74 +8552,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 559.09 atmospheres (Peng-Robinson calculation) +Total pressure: 749.41 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 4.23e-02 liters/mole - P * Vm / RT: 0.89211 (Compressibility Factor Z) + Molar volume: 4.22e-02 liters/mole + P * Vm / RT: 1.10755 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.74 5.546e+02 0.274 2.250e+01 2.344e+01 9.489e-01 -H2O(g) 0.65 4.463e+00 0.039 1.801e-01 1.886e-01 8.575e-03 +CO2(g) 2.87 7.390e+02 0.363 2.242e+01 2.336e+01 9.402e-01 +H2O(g) 1.02 1.037e+01 0.057 3.172e-01 3.276e-01 1.043e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.561e+00 1.555e+00 + C 1.653e+00 1.643e+00 ----------------------------Description of solution---------------------------- - pH = 2.957 Charge balance - pe = 14.579 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 478 - Density (g/cm³) = 1.02395 - Volume (L) = 1.04014 - Viscosity (mPa s) = 0.59512 - Activity of water = 0.975 - Ionic strength (mol/kgw) = 1.146e-03 - Mass of water (kg) = 9.966e-01 - Total alkalinity (eq/kg) = 1.219e-09 - Total CO2 (mol/kg) = 1.561e+00 - Temperature (°C) = 50.00 - Pressure (atm) = 559.09 - Electrical balance (eq) = -1.215e-09 + pH = 2.946 Charge balance + pe = 12.424 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 655 + Density (g/cm³) = 1.01812 + Volume (L) = 1.04745 + Viscosity (mPa s) = 0.41455 + Activity of water = 0.974 + Ionic strength (mol/kgw) = 1.177e-03 + Mass of water (kg) = 9.941e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.653e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 749.41 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 (137 overall) - Total H = 1.106352e+02 - Total O = 5.842814e+01 + Iterations = 33 (134 overall) + Total H = 1.103572e+02 + Total O = 5.846543e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.146e-03 1.104e-03 -2.941 -2.957 -0.016 0.00 - OH- 7.998e-11 7.693e-11 -10.097 -10.114 -0.017 -4.28 - H2O 5.551e+01 9.747e-01 1.744 -0.011 0.000 17.82 + H+ 1.177e-03 1.132e-03 -2.929 -2.946 -0.017 0.00 + OH- 3.482e-10 3.342e-10 -9.458 -9.476 -0.018 -6.45 + H2O 5.551e+01 9.740e-01 1.744 -0.011 0.000 17.91 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.314 -119.314 0.000 37.58 -C(4) 1.561e+00 - CO2 1.410e+00 1.410e+00 0.149 0.149 0.000 35.10 - (CO2)2 7.466e-02 7.468e-02 -1.127 -1.127 0.000 70.20 - HCO3- 1.146e-03 1.103e-03 -2.941 -2.958 -0.017 27.41 - CO3-2 1.349e-10 1.158e-10 -9.870 -9.936 -0.066 1.29 -H(0) 5.251e-39 - H2 2.626e-39 2.626e-39 -38.581 -38.581 0.000 28.36 -O(0) 1.069e-08 - O2 5.347e-09 5.348e-09 -8.272 -8.272 0.000 30.85 + CH4 0.000e+00 0.000e+00 -105.032 -105.032 0.000 38.91 +C(4) 1.653e+00 + CO2 1.402e+00 1.402e+00 0.147 0.147 0.000 35.91 + (CO2)2 1.251e-01 1.251e-01 -0.903 -0.903 0.000 71.82 + HCO3- 1.177e-03 1.131e-03 -2.929 -2.947 -0.017 27.99 + CO3-2 1.762e-10 1.500e-10 -9.754 -9.824 -0.070 1.44 +H(0) 8.024e-35 + H2 4.012e-35 4.013e-35 -34.397 -34.397 0.000 28.29 +O(0) 8.272e-11 + O2 4.136e-11 4.137e-11 -10.383 -10.383 0.000 31.30 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(323 K, 559 atm) + Phase SI** log IAP log K(348 K, 749 atm) - CH4(g) -116.01 -119.31 -3.30 CH4 - CO2(g) 2.18 0.15 -2.03 CO2 Pressure 554.6 atm, phi 0.274 - H2(g) -35.19 -38.58 -3.40 H2 - H2O(g) -0.76 -0.01 0.75 H2O Pressure 4.5 atm, phi 0.039 - O2(g) -4.96 -8.27 -3.31 O2 + CH4(g) -101.58 -105.03 -3.46 CH4 + CO2(g) 2.43 0.15 -2.28 CO2 Pressure 739.0 atm, phi 0.363 + H2(g) -30.94 -34.40 -3.45 H2 + H2O(g) -0.23 -0.01 0.22 H2O Pressure 10.4 atm, phi 0.057 + O2(g) -6.93 -10.38 -3.45 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5302,7 +8635,7 @@ WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. -Using temperature 2. +Using temperature 3. Using reaction 1. Reaction 1. @@ -5321,74 +8654,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 674.65 atmospheres (Peng-Robinson calculation) +Total pressure: 883.67 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 4.07e-02 liters/mole - P * Vm / RT: 1.03479 (Compressibility Factor Z) + Molar volume: 4.06e-02 liters/mole + P * Vm / RT: 1.25587 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.83 6.693e+02 0.272 2.344e+01 2.439e+01 9.462e-01 -H2O(g) 0.73 5.366e+00 0.035 1.886e-01 1.956e-01 6.925e-03 +CO2(g) 2.94 8.717e+02 0.375 2.336e+01 2.429e+01 9.375e-01 +H2O(g) 1.08 1.202e+01 0.053 3.276e-01 3.349e-01 7.291e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.615e+00 1.609e+00 + C 1.716e+00 1.706e+00 ----------------------------Description of solution---------------------------- - pH = 2.929 Charge balance - pe = 14.605 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 508 - Density (g/cm³) = 1.02885 - Volume (L) = 1.03737 - Viscosity (mPa s) = 0.59952 - Activity of water = 0.974 - Ionic strength (mol/kgw) = 1.223e-03 - Mass of water (kg) = 9.965e-01 - Total alkalinity (eq/kg) = 1.219e-09 - Total CO2 (mol/kg) = 1.615e+00 - Temperature (°C) = 50.00 - Pressure (atm) = 674.65 - Electrical balance (eq) = -1.214e-09 + pH = 2.917 Charge balance + pe = 12.450 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 698 + Density (g/cm³) = 1.02365 + Volume (L) = 1.04435 + Viscosity (mPa s) = 0.41911 + Activity of water = 0.973 + Ionic strength (mol/kgw) = 1.259e-03 + Mass of water (kg) = 9.939e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.716e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 883.67 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) - Total H = 1.106213e+02 - Total O = 5.852887e+01 + Total H = 1.103426e+02 + Total O = 5.858312e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.223e-03 1.178e-03 -2.913 -2.929 -0.016 0.00 - OH- 8.256e-11 7.933e-11 -10.083 -10.101 -0.017 -4.35 - H2O 5.551e+01 9.739e-01 1.744 -0.011 0.000 17.74 + H+ 1.259e-03 1.210e-03 -2.900 -2.917 -0.017 0.00 + OH- 3.673e-10 3.521e-10 -9.435 -9.453 -0.018 -6.70 + H2O 5.551e+01 9.731e-01 1.744 -0.012 0.000 17.82 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.355 -119.355 0.000 37.61 -C(4) 1.615e+00 - CO2 1.455e+00 1.455e+00 0.163 0.163 0.000 35.00 - (CO2)2 7.945e-02 7.947e-02 -1.100 -1.100 0.000 69.99 - HCO3- 1.223e-03 1.176e-03 -2.913 -2.930 -0.017 27.73 - CO3-2 1.500e-10 1.283e-10 -9.824 -9.892 -0.068 2.06 -H(0) 4.690e-39 - H2 2.345e-39 2.346e-39 -38.630 -38.630 0.000 28.33 -O(0) 1.069e-08 - O2 5.347e-09 5.349e-09 -8.272 -8.272 0.000 30.67 + CH4 0.000e+00 0.000e+00 -105.078 -105.077 0.000 38.88 +C(4) 1.716e+00 + CO2 1.448e+00 1.448e+00 0.161 0.161 0.000 35.74 + (CO2)2 1.335e-01 1.335e-01 -0.875 -0.875 0.000 71.48 + HCO3- 1.259e-03 1.208e-03 -2.900 -2.918 -0.018 28.38 + CO3-2 1.974e-10 1.673e-10 -9.705 -9.776 -0.072 2.33 +H(0) 7.106e-35 + H2 3.553e-35 3.554e-35 -34.449 -34.449 0.000 28.26 +O(0) 8.273e-11 + O2 4.137e-11 4.138e-11 -10.383 -10.383 0.000 31.07 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(323 K, 675 atm) + Phase SI** log IAP log K(348 K, 884 atm) - CH4(g) -115.98 -119.35 -3.37 CH4 - CO2(g) 2.26 0.16 -2.10 CO2 Pressure 669.3 atm, phi 0.272 - H2(g) -35.18 -38.63 -3.45 H2 - H2O(g) -0.73 -0.01 0.72 H2O Pressure 5.4 atm, phi 0.035 - O2(g) -4.90 -8.27 -3.37 O2 + CH4(g) -101.54 -105.08 -3.53 CH4 + CO2(g) 2.51 0.16 -2.35 CO2 Pressure 871.7 atm, phi 0.375 + H2(g) -30.94 -34.45 -3.51 H2 + H2O(g) -0.20 -0.01 0.18 H2O Pressure 12.0 atm, phi 0.053 + O2(g) -6.87 -10.38 -3.52 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5404,7 +8737,7 @@ WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. -Using temperature 2. +Using temperature 3. Using reaction 1. Reaction 1. @@ -5423,74 +8756,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 817.86 atmospheres (Peng-Robinson calculation) +Total pressure: 1047.32 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 3.92e-02 liters/mole - P * Vm / RT: 1.20781 (Compressibility Factor Z) + Molar volume: 3.91e-02 liters/mole + P * Vm / RT: 1.43380 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.91 8.114e+02 0.278 2.439e+01 2.534e+01 9.443e-01 -H2O(g) 0.81 6.418e+00 0.032 1.956e-01 2.004e-01 4.813e-03 +CO2(g) 3.01 1.033e+03 0.398 2.429e+01 2.523e+01 9.354e-01 +H2O(g) 1.14 1.386e+01 0.051 3.349e-01 3.384e-01 3.493e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.671e+00 1.665e+00 + C 1.781e+00 1.771e+00 ----------------------------Description of solution---------------------------- - pH = 2.897 Charge balance - pe = 14.634 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 544 - Density (g/cm³) = 1.03468 - Volume (L) = 1.03381 - Viscosity (mPa s) = 0.60489 - Activity of water = 0.973 - Ionic strength (mol/kgw) = 1.318e-03 - Mass of water (kg) = 9.964e-01 - Total alkalinity (eq/kg) = 1.219e-09 - Total CO2 (mol/kg) = 1.671e+00 - Temperature (°C) = 50.00 - Pressure (atm) = 817.86 - Electrical balance (eq) = -1.214e-09 + pH = 2.885 Charge balance + pe = 12.480 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 749 + Density (g/cm³) = 1.03011 + Volume (L) = 1.04050 + Viscosity (mPa s) = 0.42463 + Activity of water = 0.972 + Ionic strength (mol/kgw) = 1.357e-03 + Mass of water (kg) = 9.939e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 1.781e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 1047.32 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 (137 overall) - Total H = 1.106117e+02 - Total O = 5.863555e+01 + Iterations = 34 (135 overall) + Total H = 1.103356e+02 + Total O = 5.870889e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.318e-03 1.268e-03 -2.880 -2.897 -0.017 0.00 - OH- 8.639e-11 8.290e-11 -10.064 -10.081 -0.018 -4.43 - H2O 5.551e+01 9.730e-01 1.744 -0.012 0.000 17.64 + H+ 1.357e-03 1.303e-03 -2.867 -2.885 -0.018 0.00 + OH- 3.950e-10 3.783e-10 -9.403 -9.422 -0.019 -6.98 + H2O 5.551e+01 9.721e-01 1.744 -0.012 0.000 17.72 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.408 -119.408 0.000 37.65 -C(4) 1.671e+00 - CO2 1.501e+00 1.501e+00 0.176 0.176 0.000 34.88 - (CO2)2 8.454e-02 8.456e-02 -1.073 -1.073 0.000 69.76 - HCO3- 1.318e-03 1.266e-03 -2.880 -2.898 -0.017 28.09 - CO3-2 1.703e-10 1.450e-10 -9.769 -9.839 -0.070 2.95 -H(0) 4.080e-39 - H2 2.040e-39 2.041e-39 -38.690 -38.690 0.000 28.28 -O(0) 1.070e-08 - O2 5.348e-09 5.349e-09 -8.272 -8.272 0.000 30.47 + CH4 0.000e+00 0.000e+00 -105.136 -105.136 0.000 38.84 +C(4) 1.781e+00 + CO2 1.495e+00 1.496e+00 0.175 0.175 0.000 35.55 + (CO2)2 1.423e-01 1.424e-01 -0.847 -0.847 0.000 71.10 + HCO3- 1.357e-03 1.301e-03 -2.867 -2.886 -0.018 28.83 + CO3-2 2.254e-10 1.903e-10 -9.647 -9.721 -0.074 3.34 +H(0) 6.132e-35 + H2 3.066e-35 3.067e-35 -34.513 -34.513 0.000 28.21 +O(0) 8.274e-11 + O2 4.137e-11 4.138e-11 -10.383 -10.383 0.000 30.82 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(323 K, 818 atm) + Phase SI** log IAP log K(348 K, 1047 atm) - CH4(g) -115.94 -119.41 -3.46 CH4 - CO2(g) 2.35 0.18 -2.18 CO2 Pressure 811.4 atm, phi 0.278 - H2(g) -35.18 -38.69 -3.51 H2 - H2O(g) -0.69 -0.01 0.68 H2O Pressure 6.4 atm, phi 0.032 - O2(g) -4.83 -8.27 -3.44 O2 + CH4(g) -101.50 -105.14 -3.63 CH4 + CO2(g) 2.61 0.17 -2.44 CO2 Pressure 1033.5 atm, phi 0.398 + H2(g) -30.93 -34.51 -3.58 H2 + H2O(g) -0.15 -0.01 0.14 H2O Pressure 13.9 atm, phi 0.051 + O2(g) -6.79 -10.38 -3.59 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5500,16 +8833,18 @@ End of simulation. ------------------ ------------------------------------ -Reading input data for simulation 3. +Reading input data for simulation 4. ------------------------------------ USE solution 1 USE gas_phase 1 - USE reaction 1 - REACTION_TEMPERATURE 3 - 75 + REACTION + CO2 1 + 0 28*1 + REACTION_TEMPERATURE 4 + 100 USER_GRAPH 2 - -headings 75C + -active true END ----------------------------------------- Beginning of batch-reaction calculations. @@ -5521,7 +8856,7 @@ WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass), but is not in solution or other phases. Using solution 1. Using gas phase 1. -Using temperature 3. +Using temperature 4. Using reaction 1. Reaction 1. @@ -5540,17 +8875,17 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 0.38 atmospheres (Peng-Robinson calculation) +Total pressure: 1.00 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 7.50e+01 liters/mole - P * Vm / RT: 0.99605 (Compressibility Factor Z) + Molar volume: 3.04e+01 liters/mole + P * Vm / RT: 0.99132 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) -99.99 0.000e+00 0.278 0.000e+00 0.000e+00 0.000e+00 -H2O(g) -0.42 3.792e-01 0.996 0.000e+00 1.332e-02 1.332e-02 +CO2(g) -99.99 0.000e+00 0.398 0.000e+00 0.000e+00 0.000e+00 +H2O(g) -0.00 9.971e-01 0.991 0.000e+00 3.285e-02 3.285e-02 -----------------------------Solution composition------------------------------ @@ -5560,44 +8895,44 @@ H2O(g) -0.42 3.792e-01 0.996 0.000e+00 1.332e-02 1.332e-02 ----------------------------Description of solution---------------------------- - pH = 6.344 Charge balance - pe = 7.913 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 0 - Density (g/cm³) = 0.97481 - Volume (L) = 1.02560 - Viscosity (mPa s) = 0.37740 + pH = 6.120 Charge balance + pe = 6.720 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 0 + Density (g/cm³) = 0.95835 + Volume (L) = 1.04285 + Viscosity (mPa s) = 0.28158 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.534e-07 - Mass of water (kg) = 9.998e-01 + Ionic strength (mol/kgw) = 7.610e-07 + Mass of water (kg) = 9.994e-01 Total alkalinity (eq/kg) = 1.217e-09 - Temperature (°C) = 75.00 - Pressure (atm) = 0.38 + Temperature (°C) = 100.00 + Pressure (atm) = 1.00 Electrical balance (eq) = -1.217e-09 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.13 - Iterations = 18 - Total H = 1.109858e+02 - Total O = 5.549289e+01 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.08 + Iterations = 23 + Total H = 1.109467e+02 + Total O = 5.547337e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 4.540e-07 4.536e-07 -6.343 -6.343 -0.000 -4.48 - H+ 4.528e-07 4.524e-07 -6.344 -6.344 -0.000 0.00 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.48 -H(0) 2.829e-32 - H2 1.415e-32 1.415e-32 -31.849 -31.849 0.000 28.58 -O(0) 2.745e-15 - O2 1.372e-15 1.372e-15 -14.863 -14.863 0.000 32.99 + OH- 7.616e-07 7.607e-07 -6.118 -6.119 -0.001 -5.96 + H+ 7.604e-07 7.594e-07 -6.119 -6.120 -0.001 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.80 +H(0) 1.629e-29 + H2 8.146e-30 8.146e-30 -29.089 -29.089 0.000 28.57 +O(0) 2.746e-15 + O2 1.373e-15 1.373e-15 -14.862 -14.862 0.000 33.90 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(348 K, 0 atm) + Phase SI** log IAP log K(373 K, 1 atm) - H2(g) -28.72 -31.85 -3.13 H2 - H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.996 - O2(g) -11.76 -14.86 -3.10 O2 + H2(g) -25.99 -29.09 -3.10 H2 + H2O(g) -0.00 -0.00 0.00 H2O Pressure 1.0 atm, phi 0.991 + O2(g) -11.75 -14.86 -3.11 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5606,7 +8941,7 @@ Reaction step 2. Using solution 1. Using gas phase 1. -Using temperature 3. +Using temperature 4. Using reaction 1. Reaction 1. @@ -5625,74 +8960,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 20.33 atmospheres (Peng-Robinson calculation) +Total pressure: 23.39 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 1.30e+00 liters/mole - P * Vm / RT: 0.92840 (Compressibility Factor Z) + Molar volume: 1.22e+00 liters/mole + P * Vm / RT: 0.93368 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.30 1.989e+01 0.933 0.000e+00 7.501e-01 7.501e-01 -H2O(g) -0.36 4.356e-01 0.874 1.332e-02 1.642e-02 3.100e-03 +CO2(g) 1.35 2.225e+01 0.939 0.000e+00 7.783e-01 7.783e-01 +H2O(g) 0.06 1.139e+00 0.877 3.285e-02 3.984e-02 6.990e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 2.500e-01 2.499e-01 + C 2.218e-01 2.217e-01 ----------------------------Description of solution---------------------------- - pH = 3.465 Charge balance - pe = 10.797 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 212 - Density (g/cm³) = 0.97762 - Volume (L) = 1.03384 - Viscosity (mPa s) = 0.38078 + pH = 3.544 Charge balance + pe = 9.305 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 205 + Density (g/cm³) = 0.96086 + Volume (L) = 1.05014 + Viscosity (mPa s) = 0.28374 Activity of water = 0.996 - Ionic strength (mol/kgw) = 3.505e-04 - Mass of water (kg) = 9.997e-01 + Ionic strength (mol/kgw) = 2.920e-04 + Mass of water (kg) = 9.993e-01 Total alkalinity (eq/kg) = 1.217e-09 - Total CO2 (mol/kg) = 2.500e-01 - Temperature (°C) = 75.00 - Pressure (atm) = 20.33 + Total CO2 (mol/kg) = 2.218e-01 + Temperature (°C) = 100.00 + Pressure (atm) = 23.39 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 33 - Total H = 1.109796e+02 - Total O = 5.598962e+01 + Iterations = 31 + Total H = 1.109328e+02 + Total O = 5.590969e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 3.505e-04 3.426e-04 -3.455 -3.465 -0.010 0.00 - OH- 6.206e-10 6.060e-10 -9.207 -9.218 -0.010 -4.53 - H2O 5.551e+01 9.958e-01 1.744 -0.002 0.000 18.46 + H+ 2.920e-04 2.855e-04 -3.535 -3.544 -0.010 0.00 + OH- 2.101e-09 2.053e-09 -8.678 -8.688 -0.010 -6.03 + H2O 5.551e+01 9.963e-01 1.744 -0.002 0.000 18.78 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -96.527 -96.527 0.000 39.08 -C(4) 2.500e-01 - CO2 2.422e-01 2.422e-01 -0.616 -0.616 0.000 37.04 - (CO2)2 3.732e-03 3.732e-03 -2.428 -2.428 0.000 74.08 - HCO3- 3.505e-04 3.424e-04 -3.455 -3.465 -0.010 25.25 - CO3-2 8.398e-11 7.645e-11 -10.076 -10.117 -0.041 -4.80 -H(0) 2.704e-32 - H2 1.352e-32 1.352e-32 -31.869 -31.869 0.000 28.57 -O(0) 2.875e-15 - O2 1.437e-15 1.437e-15 -14.842 -14.842 0.000 32.93 + CH4 0.000e+00 0.000e+00 -87.982 -87.982 0.000 41.03 +C(4) 2.218e-01 + CO2 2.131e-01 2.131e-01 -0.671 -0.671 0.000 38.83 + (CO2)2 4.215e-03 4.215e-03 -2.375 -2.375 0.000 77.65 + HCO3- 2.920e-04 2.854e-04 -3.535 -3.545 -0.010 23.81 + CO3-2 7.845e-11 7.159e-11 -10.105 -10.145 -0.040 -8.64 +H(0) 1.525e-29 + H2 7.627e-30 7.628e-30 -29.118 -29.118 0.000 28.56 +O(0) 2.989e-15 + O2 1.494e-15 1.494e-15 -14.826 -14.826 0.000 33.82 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(348 K, 20 atm) + Phase SI** log IAP log K(373 K, 23 atm) - CH4(g) -93.50 -96.53 -3.02 CH4 - CO2(g) 1.27 -0.62 -1.88 CO2 Pressure 19.9 atm, phi 0.933 - H2(g) -28.73 -31.87 -3.14 H2 - H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.874 - O2(g) -11.73 -14.84 -3.11 O2 + CH4(g) -84.96 -87.98 -3.02 CH4 + CO2(g) 1.32 -0.67 -1.99 CO2 Pressure 22.3 atm, phi 0.939 + H2(g) -26.01 -29.12 -3.11 H2 + H2O(g) -0.00 -0.00 -0.00 H2O Pressure 1.1 atm, phi 0.877 + O2(g) -11.70 -14.83 -3.13 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5701,7 +9036,7 @@ Reaction step 3. Using solution 1. Using gas phase 1. -Using temperature 3. +Using temperature 4. Using reaction 1. Reaction 1. @@ -5720,74 +9055,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 38.71 atmospheres (Peng-Robinson calculation) +Total pressure: 44.15 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 6.37e-01 liters/mole - P * Vm / RT: 0.86253 (Compressibility Factor Z) + Molar volume: 6.08e-01 liters/mole + P * Vm / RT: 0.87719 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.58 3.821e+01 0.875 7.501e-01 1.551e+00 8.005e-01 -H2O(g) -0.30 4.993e-01 0.769 1.642e-02 2.026e-02 3.838e-03 +CO2(g) 1.63 4.285e+01 0.888 7.783e-01 1.595e+00 8.171e-01 +H2O(g) 0.11 1.294e+00 0.779 3.984e-02 4.816e-02 8.320e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 4.496e-01 4.494e-01 + C 4.049e-01 4.046e-01 ----------------------------Description of solution---------------------------- - pH = 3.339 Charge balance - pe = 2.019 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 278 - Density (g/cm³) = 0.97995 - Volume (L) = 1.04028 - Viscosity (mPa s) = 0.38322 + pH = 3.416 Charge balance + pe = 2.060 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 273 + Density (g/cm³) = 0.96303 + Volume (L) = 1.05598 + Viscosity (mPa s) = 0.28529 Activity of water = 0.993 - Ionic strength (mol/kgw) = 4.703e-04 - Mass of water (kg) = 9.996e-01 + Ionic strength (mol/kgw) = 3.941e-04 + Mass of water (kg) = 9.991e-01 Total alkalinity (eq/kg) = 1.217e-09 - Total CO2 (mol/kg) = 4.496e-01 - Temperature (°C) = 75.00 - Pressure (atm) = 38.71 + Total CO2 (mol/kg) = 4.049e-01 + Temperature (°C) = 100.00 + Pressure (atm) = 44.15 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 - Total H = 1.109719e+02 - Total O = 5.638485e+01 + Iterations = 33 + Total H = 1.109161e+02 + Total O = 5.626718e+01 ----------------------------Distribution of species---------------------------- - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 4.703e-04 4.580e-04 -3.328 -3.339 -0.011 0.00 - OH- 4.712e-10 4.585e-10 -9.327 -9.339 -0.012 -4.59 - H2O 5.551e+01 9.925e-01 1.744 -0.003 0.000 18.45 -C(-4) 8.775e-26 - CH4 8.775e-26 8.775e-26 -25.057 -25.057 0.000 39.07 -C(4) 4.496e-01 - CO2 4.260e-01 4.261e-01 -0.371 -0.371 0.000 37.01 - (CO2)2 1.155e-02 1.155e-02 -1.937 -1.937 0.000 74.01 - HCO3- 4.703e-04 4.577e-04 -3.328 -3.339 -0.012 25.34 - CO3-2 8.682e-11 7.791e-11 -10.061 -10.108 -0.047 -4.59 -H(0) 1.707e-14 - H2 8.536e-15 8.537e-15 -14.069 -14.069 0.000 28.56 + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 3.941e-04 3.841e-04 -3.404 -3.416 -0.011 0.00 + OH- 1.589e-09 1.547e-09 -8.799 -8.810 -0.012 -6.11 + H2O 5.551e+01 9.933e-01 1.744 -0.003 0.000 18.76 +C(-4) 1.776e-29 + CH4 1.776e-29 1.776e-29 -28.751 -28.751 0.000 41.01 +C(4) 4.049e-01 + CO2 3.780e-01 3.780e-01 -0.423 -0.422 0.000 38.77 + (CO2)2 1.326e-02 1.326e-02 -1.877 -1.877 0.000 77.53 + HCO3- 3.941e-04 3.838e-04 -3.404 -3.416 -0.011 23.93 + CO3-2 8.130e-11 7.316e-11 -10.090 -10.136 -0.046 -8.35 +H(0) 8.372e-15 + H2 4.186e-15 4.186e-15 -14.378 -14.378 0.000 28.55 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.461 -50.461 0.000 32.88 + O2 0.000e+00 0.000e+00 -44.323 -44.323 0.000 33.76 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(348 K, 39 atm) + Phase SI** log IAP log K(373 K, 44 atm) - CH4(g) -22.02 -25.06 -3.04 CH4 - CO2(g) 1.52 -0.37 -1.89 CO2 Pressure 38.2 atm, phi 0.875 - H2(g) -10.92 -14.07 -3.15 H2 - H2O(g) -0.42 -0.00 0.41 H2O Pressure 0.5 atm, phi 0.769 - O2(g) -47.34 -50.46 -3.12 O2 + CH4(g) -25.72 -28.75 -3.03 CH4 + CO2(g) 1.58 -0.42 -2.00 CO2 Pressure 42.9 atm, phi 0.888 + H2(g) -11.26 -14.38 -3.12 H2 + H2O(g) 0.00 -0.00 -0.01 H2O Pressure 1.3 atm, phi 0.779 + O2(g) -41.19 -44.32 -3.14 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5796,7 +9131,7 @@ Reaction step 4. Using solution 1. Using gas phase 1. -Using temperature 3. +Using temperature 4. Using reaction 1. Reaction 1. @@ -5815,74 +9150,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 55.38 atmospheres (Peng-Robinson calculation) +Total pressure: 63.31 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 4.13e-01 liters/mole - P * Vm / RT: 0.80090 (Compressibility Factor Z) + Molar volume: 3.99e-01 liters/mole + P * Vm / RT: 0.82548 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.74 5.481e+01 0.825 1.551e+00 2.395e+00 8.448e-01 -H2O(g) -0.24 5.707e-01 0.679 2.026e-02 2.494e-02 4.679e-03 +CO2(g) 1.79 6.185e+01 0.844 1.595e+00 2.447e+00 8.514e-01 +H2O(g) 0.17 1.465e+00 0.695 4.816e-02 5.795e-02 9.787e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 6.050e-01 6.047e-01 + C 5.538e-01 5.532e-01 ----------------------------Description of solution---------------------------- - pH = 3.275 Charge balance - pe = 1.995 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 317 - Density (g/cm³) = 0.98185 - Volume (L) = 1.04514 - Viscosity (mPa s) = 0.38514 - Activity of water = 0.990 - Ionic strength (mol/kgw) = 5.462e-04 - Mass of water (kg) = 9.995e-01 - Total alkalinity (eq/kg) = 1.217e-09 - Total CO2 (mol/kg) = 6.050e-01 - Temperature (°C) = 75.00 - Pressure (atm) = 55.38 + pH = 3.348 Charge balance + pe = 9.623 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 316 + Density (g/cm³) = 0.96489 + Volume (L) = 1.06054 + Viscosity (mPa s) = 0.28658 + Activity of water = 0.991 + Ionic strength (mol/kgw) = 4.610e-04 + Mass of water (kg) = 9.989e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 5.538e-01 + Temperature (°C) = 100.00 + Pressure (atm) = 63.31 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.109626e+02 - Total O = 5.669067e+01 + Iterations = 31 + Total H = 1.108965e+02 + Total O = 5.655464e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 5.461e-04 5.309e-04 -3.263 -3.275 -0.012 0.00 - OH- 4.119e-10 3.999e-10 -9.385 -9.398 -0.013 -4.64 - H2O 5.551e+01 9.901e-01 1.744 -0.004 0.000 18.43 -C(-4) 5.788e-25 - CH4 5.788e-25 5.789e-25 -24.237 -24.237 0.000 39.07 -C(4) 6.050e-01 - CO2 5.640e-01 5.640e-01 -0.249 -0.249 0.000 36.98 - (CO2)2 2.024e-02 2.024e-02 -1.694 -1.694 0.000 73.95 - HCO3- 5.462e-04 5.305e-04 -3.263 -3.275 -0.013 25.42 - CO3-2 8.903e-11 7.926e-11 -10.050 -10.101 -0.050 -4.41 -H(0) 2.520e-14 - H2 1.260e-14 1.260e-14 -13.900 -13.900 0.000 28.55 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.815 -50.815 0.000 32.83 + H+ 4.610e-04 4.484e-04 -3.336 -3.348 -0.012 0.00 + OH- 1.382e-09 1.343e-09 -8.859 -8.872 -0.013 -6.19 + H2O 5.551e+01 9.910e-01 1.744 -0.004 0.000 18.74 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -88.598 -88.598 0.000 40.98 +C(4) 5.538e-01 + CO2 5.058e-01 5.059e-01 -0.296 -0.296 0.000 38.71 + (CO2)2 2.375e-02 2.375e-02 -1.624 -1.624 0.000 77.42 + HCO3- 4.610e-04 4.481e-04 -3.336 -3.349 -0.012 24.05 + CO3-2 8.360e-11 7.462e-11 -10.078 -10.127 -0.049 -8.10 +H(0) 8.388e-30 + H2 4.194e-30 4.195e-30 -29.377 -29.377 0.000 28.54 +O(0) 9.122e-15 + O2 4.561e-15 4.562e-15 -14.341 -14.341 0.000 33.69 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(348 K, 55 atm) + Phase SI** log IAP log K(373 K, 63 atm) - CH4(g) -21.19 -24.24 -3.05 CH4 - CO2(g) 1.66 -0.25 -1.90 CO2 Pressure 54.8 atm, phi 0.825 - H2(g) -10.74 -13.90 -3.16 H2 - H2O(g) -0.41 -0.00 0.41 H2O Pressure 0.6 atm, phi 0.679 - O2(g) -47.69 -50.81 -3.13 O2 + CH4(g) -85.56 -88.60 -3.04 CH4 + CO2(g) 1.72 -0.30 -2.01 CO2 Pressure 61.8 atm, phi 0.844 + H2(g) -26.25 -29.38 -3.13 H2 + H2O(g) 0.01 -0.00 -0.01 H2O Pressure 1.5 atm, phi 0.695 + O2(g) -11.20 -14.34 -3.14 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5891,7 +9226,7 @@ Reaction step 5. Using solution 1. Using gas phase 1. -Using temperature 3. +Using temperature 4. Using reaction 1. Reaction 1. @@ -5910,74 +9245,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 70.32 atmospheres (Peng-Robinson calculation) +Total pressure: 81.00 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 3.02e-01 liters/mole - P * Vm / RT: 0.74429 (Compressibility Factor Z) + Molar volume: 2.94e-01 liters/mole + P * Vm / RT: 0.77892 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.84 6.967e+01 0.782 2.395e+00 3.277e+00 8.813e-01 -H2O(g) -0.19 6.497e-01 0.601 2.494e-02 3.056e-02 5.615e-03 +CO2(g) 1.90 7.935e+01 0.805 2.447e+00 3.327e+00 8.800e-01 +H2O(g) 0.22 1.653e+00 0.621 5.795e-02 6.931e-02 1.136e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 7.238e-01 7.234e-01 + C 6.740e-01 6.732e-01 ----------------------------Description of solution---------------------------- - pH = 3.236 Charge balance - pe = 2.005 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 343 - Density (g/cm³) = 0.98339 - Volume (L) = 1.04871 - Viscosity (mPa s) = 0.38665 - Activity of water = 0.988 - Ionic strength (mol/kgw) = 5.986e-04 - Mass of water (kg) = 9.994e-01 - Total alkalinity (eq/kg) = 1.217e-09 - Total CO2 (mol/kg) = 7.238e-01 - Temperature (°C) = 75.00 - Pressure (atm) = 70.32 + pH = 3.306 Charge balance + pe = 9.528 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 346 + Density (g/cm³) = 0.96649 + Volume (L) = 1.06404 + Viscosity (mPa s) = 0.28766 + Activity of water = 0.989 + Ionic strength (mol/kgw) = 5.093e-04 + Mass of water (kg) = 9.987e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 6.740e-01 + Temperature (°C) = 100.00 + Pressure (atm) = 81.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 - Total H = 1.109513e+02 - Total O = 5.692251e+01 + Iterations = 27 + Total H = 1.108738e+02 + Total O = 5.678324e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 5.986e-04 5.812e-04 -3.223 -3.236 -0.013 0.00 - OH- 3.806e-10 3.691e-10 -9.419 -9.433 -0.013 -4.69 - H2O 5.551e+01 9.882e-01 1.744 -0.005 0.000 18.42 -C(-4) 1.164e-24 - CH4 1.164e-24 1.164e-24 -23.934 -23.934 0.000 39.07 -C(4) 7.238e-01 - CO2 6.667e-01 6.667e-01 -0.176 -0.176 0.000 36.95 - (CO2)2 2.828e-02 2.829e-02 -1.548 -1.548 0.000 73.90 - HCO3- 5.986e-04 5.807e-04 -3.223 -3.236 -0.013 25.49 - CO3-2 9.086e-11 8.049e-11 -10.042 -10.094 -0.053 -4.25 -H(0) 2.847e-14 - H2 1.423e-14 1.424e-14 -13.847 -13.847 0.000 28.54 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.934 -50.934 0.000 32.79 + H+ 5.093e-04 4.948e-04 -3.293 -3.306 -0.013 0.00 + OH- 1.271e-09 1.233e-09 -8.896 -8.909 -0.013 -6.27 + H2O 5.551e+01 9.891e-01 1.744 -0.005 0.000 18.72 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -87.422 -87.422 0.000 40.96 +C(4) 6.740e-01 + CO2 6.055e-01 6.055e-01 -0.218 -0.218 0.000 38.66 + (CO2)2 3.402e-02 3.403e-02 -1.468 -1.468 0.000 77.32 + HCO3- 5.093e-04 4.944e-04 -3.293 -3.306 -0.013 24.15 + CO3-2 8.560e-11 7.599e-11 -10.068 -10.119 -0.052 -7.87 +H(0) 1.560e-29 + H2 7.802e-30 7.803e-30 -29.108 -29.108 0.000 28.53 +O(0) 2.547e-15 + O2 1.274e-15 1.274e-15 -14.895 -14.895 0.000 33.64 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(348 K, 70 atm) + Phase SI** log IAP log K(373 K, 81 atm) - CH4(g) -20.88 -23.93 -3.05 CH4 - CO2(g) 1.74 -0.18 -1.91 CO2 Pressure 69.7 atm, phi 0.782 - H2(g) -10.68 -13.85 -3.16 H2 - H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.6 atm, phi 0.601 - O2(g) -47.80 -50.93 -3.13 O2 + CH4(g) -84.37 -87.42 -3.05 CH4 + CO2(g) 1.81 -0.22 -2.02 CO2 Pressure 79.3 atm, phi 0.805 + H2(g) -25.97 -29.11 -3.13 H2 + H2O(g) 0.01 -0.00 -0.02 H2O Pressure 1.7 atm, phi 0.621 + O2(g) -11.74 -14.89 -3.15 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5986,7 +9321,7 @@ Reaction step 6. Using solution 1. Using gas phase 1. -Using temperature 3. +Using temperature 4. Using reaction 1. Reaction 1. @@ -6005,74 +9340,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 83.65 atmospheres (Peng-Robinson calculation) +Total pressure: 97.41 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 2.37e-01 liters/mole - P * Vm / RT: 0.69321 (Compressibility Factor Z) + Molar volume: 2.32e-01 liters/mole + P * Vm / RT: 0.73772 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.92 8.291e+01 0.746 3.277e+00 4.186e+00 9.098e-01 -H2O(g) -0.13 7.364e-01 0.534 3.056e-02 3.718e-02 6.627e-03 +CO2(g) 1.98 9.555e+01 0.771 3.327e+00 4.230e+00 9.029e-01 +H2O(g) 0.27 1.859e+00 0.557 6.931e-02 8.231e-02 1.301e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 8.142e-01 8.136e-01 + C 7.714e-01 7.703e-01 ----------------------------Description of solution---------------------------- - pH = 3.209 Charge balance - pe = 1.984 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 361 - Density (g/cm³) = 0.98464 - Volume (L) = 1.05128 - Viscosity (mPa s) = 0.38784 - Activity of water = 0.987 - Ionic strength (mol/kgw) = 6.364e-04 - Mass of water (kg) = 9.993e-01 - Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 8.142e-01 - Temperature (°C) = 75.00 - Pressure (atm) = 83.65 + pH = 3.276 Charge balance + pe = 2.016 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 368 + Density (g/cm³) = 0.96788 + Volume (L) = 1.06668 + Viscosity (mPa s) = 0.28859 + Activity of water = 0.988 + Ionic strength (mol/kgw) = 5.462e-04 + Mass of water (kg) = 9.985e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 7.714e-01 + Temperature (°C) = 100.00 + Pressure (atm) = 97.41 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.109381e+02 - Total O = 5.709630e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 6.364e-04 6.174e-04 -3.196 -3.209 -0.013 0.00 - OH- 3.620e-10 3.507e-10 -9.441 -9.455 -0.014 -4.73 - H2O 5.551e+01 9.867e-01 1.744 -0.006 0.000 18.41 -C(-4) 3.073e-24 - CH4 3.073e-24 3.073e-24 -23.512 -23.512 0.000 39.07 -C(4) 8.142e-01 - CO2 7.432e-01 7.433e-01 -0.129 -0.129 0.000 36.92 - (CO2)2 3.515e-02 3.516e-02 -1.454 -1.454 0.000 73.85 - HCO3- 6.364e-04 6.169e-04 -3.196 -3.210 -0.014 25.55 - CO3-2 9.243e-11 8.159e-11 -10.034 -10.088 -0.054 -4.11 -H(0) 3.498e-14 - H2 1.749e-14 1.749e-14 -13.757 -13.757 0.000 28.54 + Iterations = 31 + Total H = 1.108478e+02 + Total O = 5.696443e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 5.462e-04 5.301e-04 -3.263 -3.276 -0.013 0.00 + OH- 1.202e-09 1.165e-09 -8.920 -8.934 -0.014 -6.33 + H2O 5.551e+01 9.876e-01 1.744 -0.005 0.000 18.71 +C(-4) 8.959e-28 + CH4 8.959e-28 8.960e-28 -27.048 -27.048 0.000 40.94 +C(4) 7.714e-01 + CO2 6.840e-01 6.841e-01 -0.165 -0.165 0.000 38.62 + (CO2)2 4.343e-02 4.343e-02 -1.362 -1.362 0.000 77.23 + HCO3- 5.462e-04 5.296e-04 -3.263 -3.276 -0.013 24.24 + CO3-2 8.739e-11 7.727e-11 -10.059 -10.112 -0.053 -7.66 +H(0) 1.857e-14 + H2 9.286e-15 9.287e-15 -14.032 -14.032 0.000 28.52 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.125 -51.125 0.000 32.75 + O2 0.000e+00 0.000e+00 -45.060 -45.060 0.000 33.58 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(348 K, 84 atm) + Phase SI** log IAP log K(373 K, 97 atm) - CH4(g) -20.45 -23.51 -3.06 CH4 - CO2(g) 1.79 -0.13 -1.92 CO2 Pressure 82.9 atm, phi 0.746 - H2(g) -10.59 -13.76 -3.17 H2 - H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.7 atm, phi 0.534 - O2(g) -47.99 -51.13 -3.14 O2 + CH4(g) -23.99 -27.05 -3.06 CH4 + CO2(g) 1.87 -0.16 -2.03 CO2 Pressure 95.5 atm, phi 0.771 + H2(g) -10.89 -14.03 -3.14 H2 + H2O(g) 0.02 -0.01 -0.02 H2O Pressure 1.9 atm, phi 0.557 + O2(g) -41.90 -45.06 -3.16 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6081,7 +9416,7 @@ Reaction step 7. Using solution 1. Using gas phase 1. -Using temperature 3. +Using temperature 4. Using reaction 1. Reaction 1. @@ -6100,74 +9435,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 95.56 atmospheres (Peng-Robinson calculation) +Total pressure: 112.79 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 1.94e-01 liters/mole - P * Vm / RT: 0.64796 (Compressibility Factor Z) + Molar volume: 1.91e-01 liters/mole + P * Vm / RT: 0.70196 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.98 9.473e+01 0.714 4.186e+00 5.117e+00 9.311e-01 -H2O(g) -0.08 8.308e-01 0.476 3.718e-02 4.488e-02 7.699e-03 +CO2(g) 2.04 1.107e+02 0.741 4.230e+00 5.150e+00 9.205e-01 +H2O(g) 0.32 2.085e+00 0.501 8.231e-02 9.701e-02 1.470e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 8.833e-01 8.825e-01 + C 8.512e-01 8.497e-01 ----------------------------Description of solution---------------------------- - pH = 3.191 Charge balance - pe = 1.945 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 374 - Density (g/cm³) = 0.98568 - Volume (L) = 1.05312 - Viscosity (mPa s) = 0.38880 + pH = 3.253 Charge balance + pe = 1.941 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 385 + Density (g/cm³) = 0.96910 + Volume (L) = 1.06867 + Viscosity (mPa s) = 0.28940 Activity of water = 0.986 - Ionic strength (mol/kgw) = 6.648e-04 - Mass of water (kg) = 9.992e-01 - Total alkalinity (eq/kg) = 1.217e-09 - Total CO2 (mol/kg) = 8.833e-01 - Temperature (°C) = 75.00 - Pressure (atm) = 95.56 + Ionic strength (mol/kgw) = 5.755e-04 + Mass of water (kg) = 9.982e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 8.512e-01 + Temperature (°C) = 100.00 + Pressure (atm) = 112.79 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 - Total H = 1.109227e+02 - Total O = 5.722642e+01 + Total H = 1.108184e+02 + Total O = 5.710870e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.648e-04 6.445e-04 -3.177 -3.191 -0.013 0.00 - OH- 3.500e-10 3.389e-10 -9.456 -9.470 -0.014 -4.77 - H2O 5.551e+01 9.857e-01 1.744 -0.006 0.000 18.40 -C(-4) 9.441e-24 - CH4 9.441e-24 9.442e-24 -23.025 -23.025 0.000 39.06 -C(4) 8.833e-01 - CO2 8.010e-01 8.010e-01 -0.096 -0.096 0.000 36.90 - (CO2)2 4.082e-02 4.083e-02 -1.389 -1.389 0.000 73.80 - HCO3- 6.648e-04 6.439e-04 -3.177 -3.191 -0.014 25.60 - CO3-2 9.379e-11 8.258e-11 -10.028 -10.083 -0.055 -3.99 -H(0) 4.508e-14 - H2 2.254e-14 2.254e-14 -13.647 -13.647 0.000 28.53 + H+ 5.755e-04 5.581e-04 -3.240 -3.253 -0.013 0.00 + OH- 1.155e-09 1.119e-09 -8.937 -8.951 -0.014 -6.40 + H2O 5.551e+01 9.864e-01 1.744 -0.006 0.000 18.70 +C(-4) 5.827e-27 + CH4 5.827e-27 5.827e-27 -26.235 -26.235 0.000 40.93 +C(4) 8.512e-01 + CO2 7.471e-01 7.471e-01 -0.127 -0.127 0.000 38.57 + (CO2)2 5.180e-02 5.181e-02 -1.286 -1.286 0.000 77.15 + HCO3- 5.755e-04 5.576e-04 -3.240 -3.254 -0.014 24.33 + CO3-2 8.902e-11 7.849e-11 -10.050 -10.105 -0.055 -7.47 +H(0) 2.872e-14 + H2 1.436e-14 1.436e-14 -13.843 -13.843 0.000 28.52 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.356 -51.356 0.000 32.72 + O2 0.000e+00 0.000e+00 -45.451 -45.451 0.000 33.54 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(348 K, 96 atm) + Phase SI** log IAP log K(373 K, 113 atm) - CH4(g) -19.96 -23.02 -3.07 CH4 - CO2(g) 1.83 -0.10 -1.93 CO2 Pressure 94.7 atm, phi 0.714 - H2(g) -10.47 -13.65 -3.17 H2 - H2O(g) -0.40 -0.01 0.40 H2O Pressure 0.8 atm, phi 0.476 - O2(g) -48.21 -51.36 -3.15 O2 + CH4(g) -23.17 -26.23 -3.07 CH4 + CO2(g) 1.91 -0.13 -2.04 CO2 Pressure 110.7 atm, phi 0.741 + H2(g) -10.70 -13.84 -3.15 H2 + H2O(g) 0.02 -0.01 -0.02 H2O Pressure 2.1 atm, phi 0.501 + O2(g) -42.28 -45.45 -3.17 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6176,7 +9511,7 @@ Reaction step 8. Using solution 1. Using gas phase 1. -Using temperature 3. +Using temperature 4. Using reaction 1. Reaction 1. @@ -6195,74 +9530,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 106.37 atmospheres (Peng-Robinson calculation) +Total pressure: 127.46 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 1.63e-01 liters/mole - P * Vm / RT: 0.60864 (Compressibility Factor Z) + Molar volume: 1.61e-01 liters/mole + P * Vm / RT: 0.67165 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.02 1.054e+02 0.687 5.117e+00 6.064e+00 9.464e-01 -H2O(g) -0.03 9.337e-01 0.426 4.488e-02 5.370e-02 8.815e-03 +CO2(g) 2.10 1.251e+02 0.714 5.150e+00 6.084e+00 9.337e-01 +H2O(g) 0.37 2.333e+00 0.451 9.701e-02 1.134e-01 1.641e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 9.370e-01 9.361e-01 + C 9.180e-01 9.161e-01 ----------------------------Description of solution---------------------------- - pH = 3.177 Charge balance - pe = 1.879 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 384 - Density (g/cm³) = 0.98654 - Volume (L) = 1.05442 - Viscosity (mPa s) = 0.38959 + pH = 3.236 Charge balance + pe = 1.889 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 399 + Density (g/cm³) = 0.97021 + Volume (L) = 1.07015 + Viscosity (mPa s) = 0.29013 Activity of water = 0.985 - Ionic strength (mol/kgw) = 6.867e-04 - Mass of water (kg) = 9.990e-01 - Total alkalinity (eq/kg) = 1.218e-09 - Total CO2 (mol/kg) = 9.370e-01 - Temperature (°C) = 75.00 - Pressure (atm) = 106.37 + Ionic strength (mol/kgw) = 5.997e-04 + Mass of water (kg) = 9.979e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 9.180e-01 + Temperature (°C) = 100.00 + Pressure (atm) = 127.46 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 - Total H = 1.109050e+02 - Total O = 5.732475e+01 + Iterations = 24 + Total H = 1.107856e+02 + Total O = 5.722497e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.867e-04 6.655e-04 -3.163 -3.177 -0.014 0.00 - OH- 3.419e-10 3.308e-10 -9.466 -9.480 -0.014 -4.81 - H2O 5.551e+01 9.848e-01 1.744 -0.007 0.000 18.39 -C(-4) 4.230e-23 - CH4 4.230e-23 4.231e-23 -22.374 -22.374 0.000 39.06 -C(4) 9.370e-01 - CO2 8.454e-01 8.455e-01 -0.073 -0.073 0.000 36.88 - (CO2)2 4.548e-02 4.549e-02 -1.342 -1.342 0.000 73.77 - HCO3- 6.867e-04 6.649e-04 -3.163 -3.177 -0.014 25.65 - CO3-2 9.501e-11 8.349e-11 -10.022 -10.078 -0.056 -3.88 -H(0) 6.421e-14 - H2 3.211e-14 3.211e-14 -13.493 -13.493 0.000 28.53 + H+ 5.997e-04 5.813e-04 -3.222 -3.236 -0.014 0.00 + OH- 1.122e-09 1.086e-09 -8.950 -8.964 -0.014 -6.46 + H2O 5.551e+01 9.854e-01 1.744 -0.006 0.000 18.68 +C(-4) 2.189e-26 + CH4 2.189e-26 2.190e-26 -25.660 -25.660 0.000 40.91 +C(4) 9.180e-01 + CO2 7.989e-01 7.990e-01 -0.098 -0.097 0.000 38.53 + (CO2)2 5.924e-02 5.925e-02 -1.227 -1.227 0.000 77.07 + HCO3- 5.997e-04 5.807e-04 -3.222 -3.236 -0.014 24.41 + CO3-2 9.057e-11 7.966e-11 -10.043 -10.099 -0.056 -7.29 +H(0) 3.896e-14 + H2 1.948e-14 1.948e-14 -13.710 -13.710 0.000 28.51 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.673 -51.673 0.000 32.69 + O2 0.000e+00 0.000e+00 -45.728 -45.728 0.000 33.49 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(348 K, 106 atm) + Phase SI** log IAP log K(373 K, 127 atm) - CH4(g) -19.30 -22.37 -3.08 CH4 - CO2(g) 1.86 -0.07 -1.93 CO2 Pressure 105.4 atm, phi 0.687 - H2(g) -10.31 -13.49 -3.18 H2 - H2O(g) -0.40 -0.01 0.39 H2O Pressure 0.9 atm, phi 0.426 - O2(g) -48.52 -51.67 -3.15 O2 + CH4(g) -22.58 -25.66 -3.08 CH4 + CO2(g) 1.95 -0.10 -2.05 CO2 Pressure 125.1 atm, phi 0.714 + H2(g) -10.56 -13.71 -3.15 H2 + H2O(g) 0.02 -0.01 -0.03 H2O Pressure 2.3 atm, phi 0.451 + O2(g) -42.55 -45.73 -3.17 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6271,7 +9606,7 @@ Reaction step 9. Using solution 1. Using gas phase 1. -Using temperature 3. +Using temperature 4. Using reaction 1. Reaction 1. @@ -6290,74 +9625,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 116.43 atmospheres (Peng-Robinson calculation) +Total pressure: 141.77 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 1.41e-01 liters/mole - P * Vm / RT: 0.57523 (Compressibility Factor Z) + Molar volume: 1.40e-01 liters/mole + P * Vm / RT: 0.64676 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.06 1.154e+02 0.662 6.064e+00 7.021e+00 9.571e-01 -H2O(g) 0.02 1.046e+00 0.383 5.370e-02 6.365e-02 9.958e-03 +CO2(g) 2.14 1.392e+02 0.689 6.084e+00 7.027e+00 9.432e-01 +H2O(g) 0.42 2.605e+00 0.407 1.134e-01 1.315e-01 1.811e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 9.802e-01 9.790e-01 + C 9.752e-01 9.729e-01 ----------------------------Description of solution---------------------------- - pH = 3.166 Charge balance - pe = 1.968 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 392 - Density (g/cm³) = 0.98730 - Volume (L) = 1.05534 - Viscosity (mPa s) = 0.39026 - Activity of water = 0.984 - Ionic strength (mol/kgw) = 7.045e-04 - Mass of water (kg) = 9.988e-01 - Total alkalinity (eq/kg) = 1.218e-09 - Total CO2 (mol/kg) = 9.802e-01 - Temperature (°C) = 75.00 - Pressure (atm) = 116.43 - Electrical balance (eq) = -1.216e-09 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.108851e+02 - Total O = 5.740062e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 7.045e-04 6.825e-04 -3.152 -3.166 -0.014 0.00 - OH- 3.360e-10 3.251e-10 -9.474 -9.488 -0.014 -4.84 - H2O 5.551e+01 9.842e-01 1.744 -0.007 0.000 18.38 -C(-4) 1.039e-23 - CH4 1.039e-23 1.039e-23 -22.983 -22.983 0.000 39.06 -C(4) 9.802e-01 - CO2 8.807e-01 8.808e-01 -0.055 -0.055 0.000 36.87 - (CO2)2 4.936e-02 4.937e-02 -1.307 -1.307 0.000 73.73 - HCO3- 7.045e-04 6.819e-04 -3.152 -3.166 -0.014 25.70 - CO3-2 9.612e-11 8.434e-11 -10.017 -10.074 -0.057 -3.78 -H(0) 4.444e-14 - H2 2.222e-14 2.222e-14 -13.653 -13.653 0.000 28.52 + pH = 3.221 Charge balance + pe = 1.824 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 411 + Density (g/cm³) = 0.97124 + Volume (L) = 1.07126 + Viscosity (mPa s) = 0.29080 + Activity of water = 0.985 + Ionic strength (mol/kgw) = 6.205e-04 + Mass of water (kg) = 9.976e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 9.752e-01 + Temperature (°C) = 100.00 + Pressure (atm) = 141.77 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 24 + Total H = 1.107494e+02 + Total O = 5.732053e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.205e-04 6.012e-04 -3.207 -3.221 -0.014 0.00 + OH- 1.098e-09 1.062e-09 -8.959 -8.974 -0.014 -6.51 + H2O 5.551e+01 9.845e-01 1.744 -0.007 0.000 18.67 +C(-4) 9.904e-26 + CH4 9.904e-26 9.905e-26 -25.004 -25.004 0.000 40.89 +C(4) 9.752e-01 + CO2 8.428e-01 8.429e-01 -0.074 -0.074 0.000 38.49 + (CO2)2 6.592e-02 6.593e-02 -1.181 -1.181 0.000 76.99 + HCO3- 6.205e-04 6.006e-04 -3.207 -3.221 -0.014 24.49 + CO3-2 9.206e-11 8.081e-11 -10.036 -10.093 -0.057 -7.11 +H(0) 5.556e-14 + H2 2.778e-14 2.778e-14 -13.556 -13.556 0.000 28.50 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.362 -51.362 0.000 32.67 + O2 0.000e+00 0.000e+00 -46.048 -46.048 0.000 33.45 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(348 K, 116 atm) + Phase SI** log IAP log K(373 K, 142 atm) - CH4(g) -19.90 -22.98 -3.08 CH4 - CO2(g) 1.88 -0.06 -1.94 CO2 Pressure 115.4 atm, phi 0.662 - H2(g) -10.47 -13.65 -3.18 H2 - H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.0 atm, phi 0.383 - O2(g) -48.21 -51.36 -3.16 O2 + CH4(g) -21.92 -25.00 -3.09 CH4 + CO2(g) 1.98 -0.07 -2.06 CO2 Pressure 139.2 atm, phi 0.689 + H2(g) -10.40 -13.56 -3.16 H2 + H2O(g) 0.03 -0.01 -0.03 H2O Pressure 2.6 atm, phi 0.407 + O2(g) -42.87 -46.05 -3.18 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6366,7 +9701,7 @@ Reaction step 10. Using solution 1. Using gas phase 1. -Using temperature 3. +Using temperature 4. Using reaction 1. Reaction 1. @@ -6385,74 +9720,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 126.11 atmospheres (Peng-Robinson calculation) +Total pressure: 156.12 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 1.24e-01 liters/mole - P * Vm / RT: 0.54768 (Compressibility Factor Z) + Molar volume: 1.23e-01 liters/mole + P * Vm / RT: 0.62725 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.10 1.249e+02 0.640 7.021e+00 7.985e+00 9.642e-01 -H2O(g) 0.07 1.170e+00 0.344 6.365e-02 7.477e-02 1.111e-02 +CO2(g) 2.19 1.532e+02 0.666 7.027e+00 7.977e+00 9.498e-01 +H2O(g) 0.46 2.906e+00 0.368 1.315e-01 1.513e-01 1.977e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.016e+00 1.015e+00 + C 1.026e+00 1.023e+00 ----------------------------Description of solution---------------------------- - pH = 3.157 Charge balance - pe = 2.153 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 398 - Density (g/cm³) = 0.98799 - Volume (L) = 1.05600 - Viscosity (mPa s) = 0.39085 + pH = 3.208 Charge balance + pe = 1.845 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 422 + Density (g/cm³) = 0.97222 + Volume (L) = 1.07208 + Viscosity (mPa s) = 0.29143 Activity of water = 0.984 - Ionic strength (mol/kgw) = 7.197e-04 - Mass of water (kg) = 9.986e-01 - Total alkalinity (eq/kg) = 1.218e-09 - Total CO2 (mol/kg) = 1.016e+00 - Temperature (°C) = 75.00 - Pressure (atm) = 126.11 + Ionic strength (mol/kgw) = 6.392e-04 + Mass of water (kg) = 9.973e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 1.026e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 156.12 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.108629e+02 - Total O = 5.746111e+01 + Iterations = 24 + Total H = 1.107098e+02 + Total O = 5.740115e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.197e-04 6.970e-04 -3.143 -3.157 -0.014 0.00 - OH- 3.316e-10 3.207e-10 -9.479 -9.494 -0.015 -4.87 - H2O 5.551e+01 9.836e-01 1.744 -0.007 0.000 18.38 -C(-4) 4.141e-25 - CH4 4.141e-25 4.141e-25 -24.383 -24.383 0.000 39.06 -C(4) 1.016e+00 - CO2 9.101e-01 9.102e-01 -0.041 -0.041 0.000 36.85 - (CO2)2 5.270e-02 5.271e-02 -1.278 -1.278 0.000 73.70 - HCO3- 7.197e-04 6.963e-04 -3.143 -3.157 -0.014 25.74 - CO3-2 9.718e-11 8.517e-11 -10.012 -10.070 -0.057 -3.68 -H(0) 1.956e-14 - H2 9.781e-15 9.783e-15 -14.010 -14.010 0.000 28.52 + H+ 6.392e-04 6.190e-04 -3.194 -3.208 -0.014 0.00 + OH- 1.079e-09 1.043e-09 -8.967 -8.982 -0.015 -6.57 + H2O 5.551e+01 9.838e-01 1.744 -0.007 0.000 18.66 +C(-4) 8.725e-26 + CH4 8.725e-26 8.726e-26 -25.059 -25.059 0.000 40.88 +C(4) 1.026e+00 + CO2 8.812e-01 8.812e-01 -0.055 -0.055 0.000 38.46 + (CO2)2 7.207e-02 7.208e-02 -1.142 -1.142 0.000 76.91 + HCO3- 6.392e-04 6.184e-04 -3.194 -3.209 -0.014 24.57 + CO3-2 9.355e-11 8.197e-11 -10.029 -10.086 -0.057 -6.94 +H(0) 5.275e-14 + H2 2.637e-14 2.638e-14 -13.579 -13.579 0.000 28.50 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.657 -50.657 0.000 32.64 + O2 0.000e+00 0.000e+00 -46.014 -46.014 0.000 33.40 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(348 K, 126 atm) + Phase SI** log IAP log K(373 K, 156 atm) - CH4(g) -21.30 -24.38 -3.09 CH4 - CO2(g) 1.90 -0.04 -1.94 CO2 Pressure 124.9 atm, phi 0.640 - H2(g) -10.82 -14.01 -3.19 H2 - H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.2 atm, phi 0.344 - O2(g) -47.50 -50.66 -3.16 O2 + CH4(g) -21.96 -25.06 -3.09 CH4 + CO2(g) 2.01 -0.05 -2.06 CO2 Pressure 153.2 atm, phi 0.666 + H2(g) -10.42 -13.58 -3.16 H2 + H2O(g) 0.03 -0.01 -0.04 H2O Pressure 2.9 atm, phi 0.368 + O2(g) -42.83 -46.01 -3.19 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6461,7 +9796,7 @@ Reaction step 11. Using solution 1. Using gas phase 1. -Using temperature 3. +Using temperature 4. Using reaction 1. Reaction 1. @@ -6480,74 +9815,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 135.84 atmospheres (Peng-Robinson calculation) +Total pressure: 170.91 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 1.11e-01 liters/mole - P * Vm / RT: 0.52593 (Compressibility Factor Z) + Molar volume: 1.10e-01 liters/mole + P * Vm / RT: 0.61310 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.13 1.345e+02 0.618 7.985e+00 8.954e+00 9.687e-01 -H2O(g) 0.12 1.308e+00 0.310 7.477e-02 8.703e-02 1.226e-02 +CO2(g) 2.22 1.677e+02 0.645 7.977e+00 8.931e+00 9.542e-01 +H2O(g) 0.51 3.242e+00 0.332 1.513e-01 1.727e-01 2.137e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.048e+00 1.046e+00 + C 1.072e+00 1.069e+00 ----------------------------Description of solution---------------------------- - pH = 3.149 Charge balance - pe = 2.246 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 405 - Density (g/cm³) = 0.98864 - Volume (L) = 1.05647 - Viscosity (mPa s) = 0.39141 + pH = 3.197 Charge balance + pe = 1.796 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 432 + Density (g/cm³) = 0.97320 + Volume (L) = 1.07268 + Viscosity (mPa s) = 0.29207 Activity of water = 0.983 - Ionic strength (mol/kgw) = 7.333e-04 - Mass of water (kg) = 9.984e-01 - Total alkalinity (eq/kg) = 1.218e-09 - Total CO2 (mol/kg) = 1.048e+00 - Temperature (°C) = 75.00 - Pressure (atm) = 135.84 - Electrical balance (eq) = -1.216e-09 + Ionic strength (mol/kgw) = 6.566e-04 + Mass of water (kg) = 9.969e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 1.072e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 170.91 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 - Total H = 1.108384e+02 - Total O = 5.751152e+01 + Total H = 1.106671e+02 + Total O = 5.747138e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.333e-04 7.100e-04 -3.135 -3.149 -0.014 0.00 - OH- 3.281e-10 3.172e-10 -9.484 -9.499 -0.015 -4.90 - H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.37 -C(-4) 8.872e-26 - CH4 8.872e-26 8.874e-26 -25.052 -25.052 0.000 39.06 -C(4) 1.048e+00 - CO2 9.357e-01 9.358e-01 -0.029 -0.029 0.000 36.83 - (CO2)2 5.571e-02 5.572e-02 -1.254 -1.254 0.000 73.66 - HCO3- 7.333e-04 7.093e-04 -3.135 -3.149 -0.014 25.78 - CO3-2 9.824e-11 8.600e-11 -10.008 -10.065 -0.058 -3.59 -H(0) 1.313e-14 - H2 6.565e-15 6.566e-15 -14.183 -14.183 0.000 28.51 + H+ 6.566e-04 6.356e-04 -3.183 -3.197 -0.014 0.00 + OH- 1.063e-09 1.028e-09 -8.973 -8.988 -0.015 -6.63 + H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.64 +C(-4) 2.742e-25 + CH4 2.742e-25 2.743e-25 -24.562 -24.562 0.000 40.86 +C(4) 1.072e+00 + CO2 9.159e-01 9.160e-01 -0.038 -0.038 0.000 38.42 + (CO2)2 7.786e-02 7.787e-02 -1.109 -1.109 0.000 76.83 + HCO3- 6.566e-04 6.350e-04 -3.183 -3.197 -0.015 24.65 + CO3-2 9.508e-11 8.318e-11 -10.022 -10.080 -0.058 -6.76 +H(0) 6.891e-14 + H2 3.446e-14 3.446e-14 -13.463 -13.463 0.000 28.49 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.319 -50.319 0.000 32.62 + O2 0.000e+00 0.000e+00 -46.258 -46.258 0.000 33.36 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(348 K, 136 atm) + Phase SI** log IAP log K(373 K, 171 atm) - CH4(g) -21.96 -25.05 -3.09 CH4 - CO2(g) 1.92 -0.03 -1.95 CO2 Pressure 134.5 atm, phi 0.618 - H2(g) -10.99 -14.18 -3.19 H2 - H2O(g) -0.39 -0.01 0.39 H2O Pressure 1.3 atm, phi 0.310 - O2(g) -47.15 -50.32 -3.16 O2 + CH4(g) -21.46 -24.56 -3.10 CH4 + CO2(g) 2.03 -0.04 -2.07 CO2 Pressure 167.7 atm, phi 0.645 + H2(g) -10.29 -13.46 -3.17 H2 + H2O(g) 0.03 -0.01 -0.04 H2O Pressure 3.2 atm, phi 0.332 + O2(g) -43.06 -46.26 -3.20 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6556,7 +9891,7 @@ Reaction step 12. Using solution 1. Using gas phase 1. -Using temperature 3. +Using temperature 4. Using reaction 1. Reaction 1. @@ -6575,74 +9910,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 146.06 atmospheres (Peng-Robinson calculation) +Total pressure: 186.59 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 9.97e-02 liters/mole - P * Vm / RT: 0.50996 (Compressibility Factor Z) + Molar volume: 9.92e-02 liters/mole + P * Vm / RT: 0.60432 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.16 1.446e+02 0.598 8.954e+00 9.925e+00 9.712e-01 -H2O(g) 0.17 1.463e+00 0.278 8.703e-02 1.004e-01 1.338e-02 +CO2(g) 2.26 1.830e+02 0.624 8.931e+00 9.888e+00 9.569e-01 +H2O(g) 0.56 3.618e+00 0.300 1.727e-01 1.955e-01 2.287e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.077e+00 1.075e+00 + C 1.116e+00 1.112e+00 ----------------------------Description of solution---------------------------- - pH = 3.141 Charge balance - pe = 2.060 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 410 - Density (g/cm³) = 0.98930 - Volume (L) = 1.05681 - Viscosity (mPa s) = 0.39196 - Activity of water = 0.983 - Ionic strength (mol/kgw) = 7.462e-04 - Mass of water (kg) = 9.982e-01 + pH = 3.186 Charge balance + pe = 1.849 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 442 + Density (g/cm³) = 0.97420 + Volume (L) = 1.07311 + Viscosity (mPa s) = 0.29271 + Activity of water = 0.982 + Ionic strength (mol/kgw) = 6.734e-04 + Mass of water (kg) = 9.965e-01 Total alkalinity (eq/kg) = 1.219e-09 - Total CO2 (mol/kg) = 1.077e+00 - Temperature (°C) = 75.00 - Pressure (atm) = 146.06 - Electrical balance (eq) = -1.216e-09 + Total CO2 (mol/kg) = 1.116e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 186.59 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 - Total H = 1.108116e+02 - Total O = 5.755578e+01 + Iterations = 28 + Total H = 1.106214e+02 + Total O = 5.753479e+01 ----------------------------Distribution of species---------------------------- - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 7.462e-04 7.224e-04 -3.127 -3.141 -0.014 0.00 - OH- 3.252e-10 3.143e-10 -9.488 -9.503 -0.015 -4.94 - H2O 5.551e+01 9.827e-01 1.744 -0.008 0.000 18.36 -C(-4) 3.179e-24 - CH4 3.179e-24 3.180e-24 -23.498 -23.498 0.000 39.05 -C(4) 1.077e+00 - CO2 9.591e-01 9.592e-01 -0.018 -0.018 0.000 36.81 - (CO2)2 5.854e-02 5.855e-02 -1.233 -1.232 0.000 73.63 - HCO3- 7.462e-04 7.216e-04 -3.127 -3.142 -0.015 25.82 - CO3-2 9.935e-11 8.688e-11 -10.003 -10.061 -0.058 -3.49 -H(0) 3.171e-14 - H2 1.585e-14 1.586e-14 -13.800 -13.800 0.000 28.51 + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.734e-04 6.517e-04 -3.172 -3.186 -0.014 0.00 + OH- 1.051e-09 1.015e-09 -8.979 -8.993 -0.015 -6.69 + H2O 5.551e+01 9.824e-01 1.744 -0.008 0.000 18.63 +C(-4) 1.283e-25 + CH4 1.283e-25 1.283e-25 -24.892 -24.892 0.000 40.84 +C(4) 1.116e+00 + CO2 9.484e-01 9.485e-01 -0.023 -0.023 0.000 38.38 + (CO2)2 8.348e-02 8.349e-02 -1.078 -1.078 0.000 76.75 + HCO3- 6.734e-04 6.511e-04 -3.172 -3.186 -0.015 24.73 + CO3-2 9.670e-11 8.448e-11 -10.015 -10.073 -0.059 -6.58 +H(0) 5.594e-14 + H2 2.797e-14 2.798e-14 -13.553 -13.553 0.000 28.48 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.093 -51.093 0.000 32.59 + O2 0.000e+00 0.000e+00 -46.089 -46.089 0.000 33.31 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(348 K, 146 atm) + Phase SI** log IAP log K(373 K, 187 atm) - CH4(g) -20.40 -23.50 -3.10 CH4 - CO2(g) 1.94 -0.02 -1.95 CO2 Pressure 144.6 atm, phi 0.598 - H2(g) -10.60 -13.80 -3.20 H2 - H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.5 atm, phi 0.278 - O2(g) -47.92 -51.09 -3.17 O2 + CH4(g) -21.78 -24.89 -3.11 CH4 + CO2(g) 2.06 -0.02 -2.08 CO2 Pressure 183.0 atm, phi 0.624 + H2(g) -10.38 -13.55 -3.18 H2 + H2O(g) 0.04 -0.01 -0.04 H2O Pressure 3.6 atm, phi 0.300 + O2(g) -42.89 -46.09 -3.20 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6651,7 +9986,7 @@ Reaction step 13. Using solution 1. Using gas phase 1. -Using temperature 3. +Using temperature 4. Using reaction 1. Reaction 1. @@ -6670,74 +10005,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 157.24 atmospheres (Peng-Robinson calculation) +Total pressure: 203.65 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 9.08e-02 liters/mole - P * Vm / RT: 0.49981 (Compressibility Factor Z) + Molar volume: 9.04e-02 liters/mole + P * Vm / RT: 0.60101 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.19 1.556e+02 0.577 9.925e+00 1.090e+01 9.722e-01 -H2O(g) 0.21 1.640e+00 0.250 1.004e-01 1.149e-01 1.446e-02 +CO2(g) 2.30 1.996e+02 0.603 9.888e+00 1.085e+01 9.582e-01 +H2O(g) 0.61 4.045e+00 0.271 1.955e-01 2.198e-01 2.424e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.105e+00 1.103e+00 + C 1.158e+00 1.154e+00 ----------------------------Description of solution---------------------------- - pH = 3.134 Charge balance - pe = 1.950 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 416 - Density (g/cm³) = 0.98999 - Volume (L) = 1.05704 - Viscosity (mPa s) = 0.39252 + pH = 3.175 Charge balance + pe = 1.832 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 451 + Density (g/cm³) = 0.97525 + Volume (L) = 1.07339 + Viscosity (mPa s) = 0.29339 Activity of water = 0.982 - Ionic strength (mol/kgw) = 7.592e-04 - Mass of water (kg) = 9.979e-01 - Total alkalinity (eq/kg) = 1.220e-09 - Total CO2 (mol/kg) = 1.105e+00 - Temperature (°C) = 75.00 - Pressure (atm) = 157.24 - Electrical balance (eq) = -1.217e-09 + Ionic strength (mol/kgw) = 6.903e-04 + Mass of water (kg) = 9.960e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 1.158e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 203.65 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.107827e+02 - Total O = 5.759684e+01 + Iterations = 29 + Total H = 1.105729e+02 + Total O = 5.759422e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.591e-04 7.347e-04 -3.120 -3.134 -0.014 0.00 - OH- 3.226e-10 3.117e-10 -9.491 -9.506 -0.015 -4.97 - H2O 5.551e+01 9.822e-01 1.744 -0.008 0.000 18.35 -C(-4) 2.777e-23 - CH4 2.777e-23 2.777e-23 -22.556 -22.556 0.000 39.05 -C(4) 1.105e+00 - CO2 9.817e-01 9.818e-01 -0.008 -0.008 0.000 36.79 - (CO2)2 6.132e-02 6.133e-02 -1.212 -1.212 0.000 73.59 - HCO3- 7.592e-04 7.339e-04 -3.120 -3.134 -0.015 25.87 - CO3-2 1.006e-10 8.786e-11 -9.998 -10.056 -0.059 -3.38 -H(0) 5.378e-14 - H2 2.689e-14 2.690e-14 -13.570 -13.570 0.000 28.50 + H+ 6.903e-04 6.678e-04 -3.161 -3.175 -0.014 0.00 + OH- 1.040e-09 1.005e-09 -8.983 -8.998 -0.015 -6.75 + H2O 5.551e+01 9.818e-01 1.744 -0.008 0.000 18.62 +C(-4) 2.155e-25 + CH4 2.155e-25 2.156e-25 -24.666 -24.666 0.000 40.82 +C(4) 1.158e+00 + CO2 9.797e-01 9.798e-01 -0.009 -0.009 0.000 38.33 + (CO2)2 8.908e-02 8.909e-02 -1.050 -1.050 0.000 76.66 + HCO3- 6.903e-04 6.671e-04 -3.161 -3.176 -0.015 24.82 + CO3-2 9.847e-11 8.590e-11 -10.007 -10.066 -0.059 -6.38 +H(0) 6.252e-14 + H2 3.126e-14 3.126e-14 -13.505 -13.505 0.000 28.48 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.562 -51.562 0.000 32.56 + O2 0.000e+00 0.000e+00 -46.199 -46.199 0.000 33.26 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(348 K, 157 atm) + Phase SI** log IAP log K(373 K, 204 atm) - CH4(g) -19.45 -22.56 -3.11 CH4 - CO2(g) 1.95 -0.01 -1.96 CO2 Pressure 155.6 atm, phi 0.577 - H2(g) -10.37 -13.57 -3.20 H2 - H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.6 atm, phi 0.250 - O2(g) -48.39 -51.56 -3.18 O2 + CH4(g) -21.54 -24.67 -3.12 CH4 + CO2(g) 2.08 -0.01 -2.09 CO2 Pressure 199.6 atm, phi 0.603 + H2(g) -10.32 -13.50 -3.18 H2 + H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.0 atm, phi 0.271 + O2(g) -42.99 -46.20 -3.21 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6746,7 +10081,7 @@ Reaction step 14. Using solution 1. Using gas phase 1. -Using temperature 3. +Using temperature 4. Using reaction 1. Reaction 1. @@ -6765,74 +10100,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 169.89 atmospheres (Peng-Robinson calculation) +Total pressure: 222.60 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 8.33e-02 liters/mole - P * Vm / RT: 0.49557 (Compressibility Factor Z) + Molar volume: 8.30e-02 liters/mole + P * Vm / RT: 0.60330 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.23 1.680e+02 0.555 1.090e+01 1.187e+01 9.722e-01 -H2O(g) 0.27 1.845e+00 0.224 1.149e-01 1.303e-01 1.547e-02 +CO2(g) 2.34 2.181e+02 0.583 1.085e+01 1.180e+01 9.584e-01 +H2O(g) 0.66 4.530e+00 0.245 2.198e-01 2.452e-01 2.545e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.133e+00 1.131e+00 + C 1.201e+00 1.195e+00 ----------------------------Description of solution---------------------------- - pH = 3.126 Charge balance - pe = 1.990 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 422 - Density (g/cm³) = 0.99075 - Volume (L) = 1.05719 - Viscosity (mPa s) = 0.39313 - Activity of water = 0.982 - Ionic strength (mol/kgw) = 7.726e-04 - Mass of water (kg) = 9.976e-01 - Total alkalinity (eq/kg) = 1.220e-09 - Total CO2 (mol/kg) = 1.133e+00 - Temperature (°C) = 75.00 - Pressure (atm) = 169.89 - Electrical balance (eq) = -1.217e-09 + pH = 3.165 Charge balance + pe = 1.850 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 461 + Density (g/cm³) = 0.97639 + Volume (L) = 1.07355 + Viscosity (mPa s) = 0.29411 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 7.077e-04 + Mass of water (kg) = 9.956e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.201e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 222.60 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.107517e+02 - Total O = 5.763695e+01 + Iterations = 30 + Total H = 1.105220e+02 + Total O = 5.765197e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.726e-04 7.475e-04 -3.112 -3.126 -0.014 0.00 - OH- 3.204e-10 3.095e-10 -9.494 -9.509 -0.015 -5.01 - H2O 5.551e+01 9.818e-01 1.744 -0.008 0.000 18.34 -C(-4) 1.540e-23 - CH4 1.540e-23 1.540e-23 -22.812 -22.812 0.000 39.05 -C(4) 1.133e+00 - CO2 1.004e+00 1.004e+00 0.002 0.002 0.000 36.77 - (CO2)2 6.416e-02 6.417e-02 -1.193 -1.193 0.000 73.54 - HCO3- 7.726e-04 7.468e-04 -3.112 -3.127 -0.015 25.92 - CO3-2 1.019e-10 8.896e-11 -9.992 -10.051 -0.059 -3.26 -H(0) 4.576e-14 - H2 2.288e-14 2.288e-14 -13.641 -13.640 0.000 28.50 + H+ 7.077e-04 6.844e-04 -3.150 -3.165 -0.015 0.00 + OH- 1.031e-09 9.955e-10 -8.987 -9.002 -0.015 -6.83 + H2O 5.551e+01 9.812e-01 1.744 -0.008 0.000 18.60 +C(-4) 1.890e-25 + CH4 1.890e-25 1.890e-25 -24.724 -24.724 0.000 40.80 +C(4) 1.201e+00 + CO2 1.011e+00 1.011e+00 0.005 0.005 0.000 38.28 + (CO2)2 9.478e-02 9.480e-02 -1.023 -1.023 0.000 76.56 + HCO3- 7.077e-04 6.837e-04 -3.150 -3.165 -0.015 24.92 + CO3-2 1.004e-10 8.750e-11 -9.998 -10.058 -0.060 -6.16 +H(0) 5.932e-14 + H2 2.966e-14 2.967e-14 -13.528 -13.528 0.000 28.47 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.432 -51.432 0.000 32.53 + O2 0.000e+00 0.000e+00 -46.168 -46.168 0.000 33.21 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(348 K, 170 atm) + Phase SI** log IAP log K(373 K, 223 atm) - CH4(g) -19.70 -22.81 -3.11 CH4 - CO2(g) 1.97 0.00 -1.97 CO2 Pressure 168.0 atm, phi 0.555 - H2(g) -10.43 -13.64 -3.21 H2 - H2O(g) -0.38 -0.01 0.38 H2O Pressure 1.8 atm, phi 0.224 - O2(g) -48.25 -51.43 -3.18 O2 + CH4(g) -21.59 -24.72 -3.13 CH4 + CO2(g) 2.10 0.00 -2.10 CO2 Pressure 218.1 atm, phi 0.583 + H2(g) -10.34 -13.53 -3.19 H2 + H2O(g) 0.05 -0.01 -0.05 H2O Pressure 4.5 atm, phi 0.245 + O2(g) -42.95 -46.17 -3.22 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6841,7 +10176,7 @@ Reaction step 15. Using solution 1. Using gas phase 1. -Using temperature 3. +Using temperature 4. Using reaction 1. Reaction 1. @@ -6860,74 +10195,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 184.57 atmospheres (Peng-Robinson calculation) +Total pressure: 244.02 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 7.70e-02 liters/mole - P * Vm / RT: 0.49743 (Compressibility Factor Z) + Molar volume: 7.67e-02 liters/mole + P * Vm / RT: 0.61142 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.26 1.825e+02 0.533 1.187e+01 1.284e+01 9.714e-01 -H2O(g) 0.32 2.085e+00 0.200 1.303e-01 1.467e-01 1.639e-02 +CO2(g) 2.38 2.389e+02 0.563 1.180e+01 1.276e+01 9.578e-01 +H2O(g) 0.71 5.087e+00 0.221 2.452e-01 2.717e-01 2.646e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.162e+00 1.159e+00 + C 1.244e+00 1.238e+00 ----------------------------Description of solution---------------------------- - pH = 3.118 Charge balance - pe = 2.109 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 429 - Density (g/cm³) = 0.99159 - Volume (L) = 1.05726 - Viscosity (mPa s) = 0.39381 + pH = 3.154 Charge balance + pe = 1.840 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 472 + Density (g/cm³) = 0.97763 + Volume (L) = 1.07359 + Viscosity (mPa s) = 0.29491 Activity of water = 0.981 - Ionic strength (mol/kgw) = 7.871e-04 - Mass of water (kg) = 9.973e-01 - Total alkalinity (eq/kg) = 1.219e-09 - Total CO2 (mol/kg) = 1.162e+00 - Temperature (°C) = 75.00 - Pressure (atm) = 184.57 - Electrical balance (eq) = -1.216e-09 + Ionic strength (mol/kgw) = 7.261e-04 + Mass of water (kg) = 9.951e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.244e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 244.02 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 - Total H = 1.107190e+02 - Total O = 5.767786e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Iterations = 37 + Total H = 1.104690e+02 + Total O = 5.770992e+01 - H+ 7.871e-04 7.614e-04 -3.104 -3.118 -0.014 0.00 - OH- 3.184e-10 3.074e-10 -9.497 -9.512 -0.015 -5.05 - H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 18.33 -C(-4) 1.984e-24 - CH4 1.984e-24 1.984e-24 -23.703 -23.702 0.000 39.05 -C(4) 1.162e+00 - CO2 1.027e+00 1.027e+00 0.012 0.012 0.000 36.75 - (CO2)2 6.714e-02 6.716e-02 -1.173 -1.173 0.000 73.49 - HCO3- 7.871e-04 7.606e-04 -3.104 -3.119 -0.015 25.99 - CO3-2 1.035e-10 9.026e-11 -9.985 -10.045 -0.060 -3.12 -H(0) 2.699e-14 - H2 1.350e-14 1.350e-14 -13.870 -13.870 0.000 28.49 +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.261e-04 7.020e-04 -3.139 -3.154 -0.015 0.00 + OH- 1.024e-09 9.879e-10 -8.990 -9.005 -0.015 -6.91 + H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.58 +C(-4) 2.769e-25 + CH4 2.769e-25 2.769e-25 -24.558 -24.558 0.000 40.78 +C(4) 1.244e+00 + CO2 1.042e+00 1.042e+00 0.018 0.018 0.000 38.23 + (CO2)2 1.007e-01 1.007e-01 -0.997 -0.997 0.000 76.46 + HCO3- 7.261e-04 7.012e-04 -3.139 -3.154 -0.015 25.03 + CO3-2 1.027e-10 8.933e-11 -9.988 -10.049 -0.061 -5.92 +H(0) 6.392e-14 + H2 3.196e-14 3.197e-14 -13.495 -13.495 0.000 28.46 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.986 -50.986 0.000 32.49 + O2 0.000e+00 0.000e+00 -46.249 -46.249 0.000 33.15 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(348 K, 185 atm) + Phase SI** log IAP log K(373 K, 244 atm) - CH4(g) -20.58 -23.70 -3.12 CH4 - CO2(g) 1.99 0.01 -1.98 CO2 Pressure 182.5 atm, phi 0.533 - H2(g) -10.66 -13.87 -3.21 H2 - H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.1 atm, phi 0.200 - O2(g) -47.80 -50.99 -3.19 O2 + CH4(g) -21.41 -24.56 -3.14 CH4 + CO2(g) 2.13 0.02 -2.11 CO2 Pressure 238.9 atm, phi 0.563 + H2(g) -10.30 -13.50 -3.20 H2 + H2O(g) 0.05 -0.01 -0.06 H2O Pressure 5.1 atm, phi 0.221 + O2(g) -43.02 -46.25 -3.23 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6936,7 +10271,7 @@ Reaction step 16. Using solution 1. Using gas phase 1. -Using temperature 3. +Using temperature 4. Using reaction 1. Reaction 1. @@ -6955,74 +10290,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 201.89 atmospheres (Peng-Robinson calculation) +Total pressure: 268.56 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 7.16e-02 liters/mole - P * Vm / RT: 0.50567 (Compressibility Factor Z) + Molar volume: 7.13e-02 liters/mole + P * Vm / RT: 0.62568 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.30 1.995e+02 0.510 1.284e+01 1.381e+01 9.699e-01 -H2O(g) 0.37 2.368e+00 0.178 1.467e-01 1.639e-01 1.719e-02 +CO2(g) 2.42 2.628e+02 0.544 1.276e+01 1.372e+01 9.565e-01 +H2O(g) 0.76 5.727e+00 0.199 2.717e-01 2.989e-01 2.722e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.193e+00 1.189e+00 + C 1.288e+00 1.281e+00 ----------------------------Description of solution---------------------------- - pH = 3.110 Charge balance - pe = 2.181 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 436 - Density (g/cm³) = 0.99256 - Volume (L) = 1.05726 - Viscosity (mPa s) = 0.39457 - Activity of water = 0.981 - Ionic strength (mol/kgw) = 8.031e-04 - Mass of water (kg) = 9.970e-01 + pH = 3.142 Charge balance + pe = 1.755 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 483 + Density (g/cm³) = 0.97902 + Volume (L) = 1.07352 + Viscosity (mPa s) = 0.29581 + Activity of water = 0.980 + Ionic strength (mol/kgw) = 7.459e-04 + Mass of water (kg) = 9.946e-01 Total alkalinity (eq/kg) = 1.217e-09 - Total CO2 (mol/kg) = 1.193e+00 - Temperature (°C) = 75.00 - Pressure (atm) = 201.89 - Electrical balance (eq) = -1.213e-09 + Total CO2 (mol/kg) = 1.288e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 268.56 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 - Total H = 1.106846e+02 - Total O = 5.772096e+01 + Iterations = 43 + Total H = 1.104146e+02 + Total O = 5.776968e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.031e-04 7.766e-04 -3.095 -3.110 -0.015 0.00 - OH- 3.166e-10 3.056e-10 -9.499 -9.515 -0.015 -5.11 - H2O 5.551e+01 9.809e-01 1.744 -0.008 0.000 18.32 -C(-4) 6.179e-25 - CH4 6.179e-25 6.180e-25 -24.209 -24.209 0.000 39.04 -C(4) 1.193e+00 - CO2 1.051e+00 1.052e+00 0.022 0.022 0.000 36.72 - (CO2)2 7.034e-02 7.035e-02 -1.153 -1.153 0.000 73.43 - HCO3- 8.031e-04 7.758e-04 -3.095 -3.110 -0.015 26.06 - CO3-2 1.054e-10 9.180e-11 -9.977 -10.037 -0.060 -2.95 -H(0) 1.982e-14 - H2 9.909e-15 9.911e-15 -14.004 -14.004 0.000 28.49 + H+ 7.459e-04 7.209e-04 -3.127 -3.142 -0.015 0.00 + OH- 1.018e-09 9.817e-10 -8.992 -9.008 -0.016 -7.00 + H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.56 +C(-4) 1.641e-24 + CH4 1.641e-24 1.641e-24 -23.785 -23.785 0.000 40.75 +C(4) 1.288e+00 + CO2 1.073e+00 1.074e+00 0.031 0.031 0.000 38.17 + (CO2)2 1.070e-01 1.070e-01 -0.971 -0.971 0.000 76.33 + HCO3- 7.459e-04 7.201e-04 -3.127 -3.143 -0.015 25.15 + CO3-2 1.053e-10 9.145e-11 -9.978 -10.039 -0.061 -5.65 +H(0) 9.751e-14 + H2 4.875e-14 4.876e-14 -13.312 -13.312 0.000 28.45 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.731 -50.731 0.000 32.45 + O2 0.000e+00 0.000e+00 -46.635 -46.635 0.000 33.08 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(348 K, 202 atm) + Phase SI** log IAP log K(373 K, 269 atm) - CH4(g) -21.08 -24.21 -3.13 CH4 - CO2(g) 2.01 0.02 -1.99 CO2 Pressure 199.5 atm, phi 0.510 - H2(g) -10.78 -14.00 -3.22 H2 - H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.4 atm, phi 0.178 - O2(g) -47.53 -50.73 -3.20 O2 + CH4(g) -20.63 -23.78 -3.16 CH4 + CO2(g) 2.15 0.03 -2.12 CO2 Pressure 262.8 atm, phi 0.544 + H2(g) -10.10 -13.31 -3.21 H2 + H2O(g) 0.06 -0.01 -0.07 H2O Pressure 5.7 atm, phi 0.199 + O2(g) -43.39 -46.63 -3.24 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7031,7 +10366,7 @@ Reaction step 17. Using solution 1. Using gas phase 1. -Using temperature 3. +Using temperature 4. Using reaction 1. Reaction 1. @@ -7050,74 +10385,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 222.54 atmospheres (Peng-Robinson calculation) +Total pressure: 296.94 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 6.68e-02 liters/mole - P * Vm / RT: 0.52068 (Compressibility Factor Z) + Molar volume: 6.67e-02 liters/mole + P * Vm / RT: 0.64648 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.34 2.198e+02 0.487 1.381e+01 1.478e+01 9.679e-01 -H2O(g) 0.43 2.704e+00 0.158 1.639e-01 1.818e-01 1.784e-02 +CO2(g) 2.46 2.905e+02 0.525 1.372e+01 1.467e+01 9.547e-01 +H2O(g) 0.81 6.466e+00 0.179 2.989e-01 3.266e-01 2.770e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.226e+00 1.221e+00 + C 1.334e+00 1.327e+00 ----------------------------Description of solution---------------------------- - pH = 3.100 Charge balance - pe = 2.157 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 444 - Density (g/cm³) = 0.99369 - Volume (L) = 1.05716 - Viscosity (mPa s) = 0.39545 - Activity of water = 0.980 - Ionic strength (mol/kgw) = 8.210e-04 - Mass of water (kg) = 9.967e-01 - Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 1.226e+00 - Temperature (°C) = 75.00 - Pressure (atm) = 222.54 - Electrical balance (eq) = -1.212e-09 + pH = 3.130 Charge balance + pe = 1.795 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 495 + Density (g/cm³) = 0.98059 + Volume (L) = 1.07333 + Viscosity (mPa s) = 0.29682 + Activity of water = 0.979 + Ionic strength (mol/kgw) = 7.676e-04 + Mass of water (kg) = 9.941e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 1.334e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 296.94 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 52 - Total H = 1.106489e+02 - Total O = 5.776739e+01 + Iterations = 63 + Total H = 1.103592e+02 + Total O = 5.783264e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.210e-04 7.937e-04 -3.086 -3.100 -0.015 0.00 - OH- 3.151e-10 3.041e-10 -9.502 -9.517 -0.015 -5.17 - H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.30 -C(-4) 1.149e-24 - CH4 1.149e-24 1.149e-24 -23.940 -23.940 0.000 39.04 -C(4) 1.226e+00 - CO2 1.077e+00 1.077e+00 0.032 0.032 0.000 36.68 - (CO2)2 7.382e-02 7.383e-02 -1.132 -1.132 0.000 73.37 - HCO3- 8.210e-04 7.928e-04 -3.086 -3.101 -0.015 26.14 - CO3-2 1.077e-10 9.367e-11 -9.968 -10.028 -0.061 -2.76 -H(0) 2.269e-14 - H2 1.134e-14 1.135e-14 -13.945 -13.945 0.000 28.48 + H+ 7.676e-04 7.415e-04 -3.115 -3.130 -0.015 0.00 + OH- 1.013e-09 9.773e-10 -8.994 -9.010 -0.016 -7.10 + H2O 5.551e+01 9.792e-01 1.744 -0.009 0.000 18.54 +C(-4) 9.754e-25 + CH4 9.754e-25 9.756e-25 -24.011 -24.011 0.000 40.72 +C(4) 1.334e+00 + CO2 1.106e+00 1.107e+00 0.044 0.044 0.000 38.10 + (CO2)2 1.136e-01 1.136e-01 -0.945 -0.944 0.000 76.19 + HCO3- 7.676e-04 7.407e-04 -3.115 -3.130 -0.015 25.29 + CO3-2 1.084e-10 9.394e-11 -9.965 -10.027 -0.062 -5.34 +H(0) 8.350e-14 + H2 4.175e-14 4.176e-14 -13.379 -13.379 0.000 28.44 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.866 -50.866 0.000 32.40 + O2 0.000e+00 0.000e+00 -46.522 -46.522 0.000 33.00 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(348 K, 223 atm) + Phase SI** log IAP log K(373 K, 297 atm) - CH4(g) -20.80 -23.94 -3.14 CH4 - CO2(g) 2.03 0.03 -2.00 CO2 Pressure 219.8 atm, phi 0.487 - H2(g) -10.72 -13.95 -3.23 H2 - H2O(g) -0.37 -0.01 0.36 H2O Pressure 2.7 atm, phi 0.158 - O2(g) -47.66 -50.87 -3.21 O2 + CH4(g) -20.84 -24.01 -3.18 CH4 + CO2(g) 2.18 0.04 -2.14 CO2 Pressure 290.5 atm, phi 0.525 + H2(g) -10.16 -13.38 -3.22 H2 + H2O(g) 0.06 -0.01 -0.07 H2O Pressure 6.5 atm, phi 0.179 + O2(g) -43.27 -46.52 -3.25 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7126,7 +10461,7 @@ Reaction step 18. Using solution 1. Using gas phase 1. -Using temperature 3. +Using temperature 4. Using reaction 1. Reaction 1. @@ -7145,74 +10480,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 247.32 atmospheres (Peng-Robinson calculation) +Total pressure: 329.97 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 6.27e-02 liters/mole - P * Vm / RT: 0.54296 (Compressibility Factor Z) + Molar volume: 6.26e-02 liters/mole + P * Vm / RT: 0.67434 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.39 2.442e+02 0.464 1.478e+01 1.574e+01 9.655e-01 -H2O(g) 0.49 3.103e+00 0.140 1.818e-01 2.001e-01 1.830e-02 +CO2(g) 2.51 3.227e+02 0.507 1.467e+01 1.563e+01 9.524e-01 +H2O(g) 0.86 7.319e+00 0.161 3.266e-01 3.544e-01 2.783e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.261e+00 1.256e+00 + C 1.383e+00 1.374e+00 ----------------------------Description of solution---------------------------- - pH = 3.090 Charge balance - pe = 2.124 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 454 - Density (g/cm³) = 0.99500 - Volume (L) = 1.05696 - Viscosity (mPa s) = 0.39647 - Activity of water = 0.980 - Ionic strength (mol/kgw) = 8.413e-04 - Mass of water (kg) = 9.964e-01 - Total alkalinity (eq/kg) = 1.217e-09 - Total CO2 (mol/kg) = 1.261e+00 - Temperature (°C) = 75.00 - Pressure (atm) = 247.32 - Electrical balance (eq) = -1.212e-09 + pH = 3.117 Charge balance + pe = 1.787 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 509 + Density (g/cm³) = 0.98238 + Volume (L) = 1.07300 + Viscosity (mPa s) = 0.29797 + Activity of water = 0.979 + Ionic strength (mol/kgw) = 7.916e-04 + Mass of water (kg) = 9.936e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 1.383e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 329.97 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 60 - Total H = 1.106123e+02 - Total O = 5.781815e+01 + Iterations = 70 + Total H = 1.103035e+02 + Total O = 5.790005e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.413e-04 8.131e-04 -3.075 -3.090 -0.015 0.00 - OH- 3.140e-10 3.030e-10 -9.503 -9.519 -0.016 -5.24 - H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.28 -C(-4) 2.508e-24 - CH4 2.508e-24 2.509e-24 -23.601 -23.601 0.000 39.03 -C(4) 1.261e+00 - CO2 1.104e+00 1.105e+00 0.043 0.043 0.000 36.64 - (CO2)2 7.762e-02 7.764e-02 -1.110 -1.110 0.000 73.28 - HCO3- 8.413e-04 8.122e-04 -3.075 -3.090 -0.015 26.24 - CO3-2 1.105e-10 9.594e-11 -9.957 -10.018 -0.061 -2.53 -H(0) 2.696e-14 - H2 1.348e-14 1.348e-14 -13.870 -13.870 0.000 28.47 + H+ 7.916e-04 7.644e-04 -3.101 -3.117 -0.015 0.00 + OH- 1.011e-09 9.749e-10 -8.995 -9.011 -0.016 -7.21 + H2O 5.551e+01 9.785e-01 1.744 -0.009 0.000 18.51 +C(-4) 1.444e-24 + CH4 1.444e-24 1.444e-24 -23.840 -23.840 0.000 40.69 +C(4) 1.383e+00 + CO2 1.141e+00 1.141e+00 0.057 0.057 0.000 38.02 + (CO2)2 1.208e-01 1.208e-01 -0.918 -0.918 0.000 76.03 + HCO3- 7.916e-04 7.635e-04 -3.101 -3.117 -0.016 25.46 + CO3-2 1.120e-10 9.689e-11 -9.951 -10.014 -0.063 -4.98 +H(0) 8.958e-14 + H2 4.479e-14 4.480e-14 -13.349 -13.349 0.000 28.43 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.036 -51.036 0.000 32.34 + O2 0.000e+00 0.000e+00 -46.608 -46.608 0.000 32.91 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(348 K, 247 atm) + Phase SI** log IAP log K(373 K, 330 atm) - CH4(g) -20.44 -23.60 -3.16 CH4 - CO2(g) 2.05 0.04 -2.01 CO2 Pressure 244.2 atm, phi 0.464 - H2(g) -10.63 -13.87 -3.24 H2 - H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.1 atm, phi 0.140 - O2(g) -47.82 -51.04 -3.22 O2 + CH4(g) -20.65 -23.84 -3.19 CH4 + CO2(g) 2.21 0.06 -2.16 CO2 Pressure 322.7 atm, phi 0.507 + H2(g) -10.12 -13.35 -3.23 H2 + H2O(g) 0.07 -0.01 -0.08 H2O Pressure 7.3 atm, phi 0.161 + O2(g) -43.34 -46.61 -3.27 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7221,7 +10556,7 @@ Reaction step 19. Using solution 1. Using gas phase 1. -Using temperature 3. +Using temperature 4. Using reaction 1. Reaction 1. @@ -7240,74 +10575,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 277.14 atmospheres (Peng-Robinson calculation) +Total pressure: 368.63 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 5.91e-02 liters/mole - P * Vm / RT: 0.57315 (Compressibility Factor Z) + Molar volume: 5.90e-02 liters/mole + P * Vm / RT: 0.70992 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.44 2.736e+02 0.441 1.574e+01 1.671e+01 9.628e-01 -H2O(g) 0.55 3.579e+00 0.123 2.001e-01 2.186e-01 1.854e-02 +CO2(g) 2.56 3.603e+02 0.491 1.563e+01 1.658e+01 9.497e-01 +H2O(g) 0.92 8.305e+00 0.145 3.544e-01 3.820e-01 2.758e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.298e+00 1.293e+00 + C 1.434e+00 1.424e+00 ----------------------------Description of solution---------------------------- - pH = 3.078 Charge balance - pe = 2.151 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 464 - Density (g/cm³) = 0.99654 - Volume (L) = 1.05664 - Viscosity (mPa s) = 0.39765 - Activity of water = 0.979 - Ionic strength (mol/kgw) = 8.646e-04 - Mass of water (kg) = 9.960e-01 - Total alkalinity (eq/kg) = 1.217e-09 - Total CO2 (mol/kg) = 1.298e+00 - Temperature (°C) = 75.00 - Pressure (atm) = 277.14 - Electrical balance (eq) = -1.212e-09 + pH = 3.102 Charge balance + pe = 1.799 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 524 + Density (g/cm³) = 0.98441 + Volume (L) = 1.07253 + Viscosity (mPa s) = 0.29929 + Activity of water = 0.978 + Ionic strength (mol/kgw) = 8.184e-04 + Mass of water (kg) = 9.931e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 1.434e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 368.63 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 67 - Total H = 1.105752e+02 - Total O = 5.787410e+01 + Iterations = 77 + Total H = 1.102484e+02 + Total O = 5.797304e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.646e-04 8.353e-04 -3.063 -3.078 -0.015 0.00 - OH- 3.134e-10 3.023e-10 -9.504 -9.520 -0.016 -5.33 - H2O 5.551e+01 9.793e-01 1.744 -0.009 0.000 18.26 -C(-4) 1.866e-24 - CH4 1.866e-24 1.866e-24 -23.729 -23.729 0.000 39.03 -C(4) 1.298e+00 - CO2 1.134e+00 1.134e+00 0.055 0.055 0.000 36.59 - (CO2)2 8.181e-02 8.183e-02 -1.087 -1.087 0.000 73.19 - HCO3- 8.646e-04 8.343e-04 -3.063 -3.079 -0.015 26.36 - CO3-2 1.139e-10 9.872e-11 -9.944 -10.006 -0.062 -2.26 -H(0) 2.439e-14 - H2 1.219e-14 1.220e-14 -13.914 -13.914 0.000 28.45 + H+ 8.184e-04 7.899e-04 -3.087 -3.102 -0.015 0.00 + OH- 1.012e-09 9.749e-10 -8.995 -9.011 -0.016 -7.34 + H2O 5.551e+01 9.778e-01 1.744 -0.010 0.000 18.48 +C(-4) 1.481e-24 + CH4 1.481e-24 1.481e-24 -23.830 -23.830 0.000 40.65 +C(4) 1.434e+00 + CO2 1.177e+00 1.177e+00 0.071 0.071 0.000 37.92 + (CO2)2 1.285e-01 1.285e-01 -0.891 -0.891 0.000 75.85 + HCO3- 8.184e-04 7.890e-04 -3.087 -3.103 -0.016 25.64 + CO3-2 1.163e-10 1.004e-10 -9.935 -9.998 -0.064 -4.58 +H(0) 8.736e-14 + H2 4.368e-14 4.369e-14 -13.360 -13.360 0.000 28.41 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.973 -50.973 0.000 32.27 + O2 0.000e+00 0.000e+00 -46.615 -46.615 0.000 32.81 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(348 K, 277 atm) + Phase SI** log IAP log K(373 K, 369 atm) - CH4(g) -20.55 -23.73 -3.18 CH4 - CO2(g) 2.08 0.05 -2.03 CO2 Pressure 273.6 atm, phi 0.441 - H2(g) -10.66 -13.91 -3.25 H2 - H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.6 atm, phi 0.123 - O2(g) -47.74 -50.97 -3.23 O2 + CH4(g) -20.61 -23.83 -3.22 CH4 + CO2(g) 2.25 0.07 -2.18 CO2 Pressure 360.3 atm, phi 0.491 + H2(g) -10.11 -13.36 -3.25 H2 + H2O(g) 0.08 -0.01 -0.09 H2O Pressure 8.3 atm, phi 0.145 + O2(g) -43.33 -46.62 -3.29 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7316,7 +10651,7 @@ Reaction step 20. Using solution 1. Using gas phase 1. -Using temperature 3. +Using temperature 4. Using reaction 1. Reaction 1. @@ -7335,74 +10670,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 313.08 atmospheres (Peng-Robinson calculation) +Total pressure: 414.00 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 5.59e-02 liters/mole - P * Vm / RT: 0.61208 (Compressibility Factor Z) + Molar volume: 5.58e-02 liters/mole + P * Vm / RT: 0.75401 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.49 3.089e+02 0.420 1.671e+01 1.767e+01 9.598e-01 -H2O(g) 0.62 4.146e+00 0.109 2.186e-01 2.371e-01 1.851e-02 +CO2(g) 2.61 4.046e+02 0.477 1.658e+01 1.752e+01 9.467e-01 +H2O(g) 0.98 9.442e+00 0.131 3.820e-01 4.089e-01 2.690e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.339e+00 1.333e+00 + C 1.489e+00 1.478e+00 ----------------------------Description of solution---------------------------- - pH = 3.065 Charge balance - pe = 2.230 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 477 - Density (g/cm³) = 0.99835 - Volume (L) = 1.05616 - Viscosity (mPa s) = 0.39904 - Activity of water = 0.979 - Ionic strength (mol/kgw) = 8.914e-04 - Mass of water (kg) = 9.957e-01 - Total alkalinity (eq/kg) = 1.217e-09 - Total CO2 (mol/kg) = 1.339e+00 - Temperature (°C) = 75.00 - Pressure (atm) = 313.08 - Electrical balance (eq) = -1.212e-09 + pH = 3.087 Charge balance + pe = 1.822 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 541 + Density (g/cm³) = 0.98675 + Volume (L) = 1.07187 + Viscosity (mPa s) = 0.30082 + Activity of water = 0.977 + Ionic strength (mol/kgw) = 8.487e-04 + Mass of water (kg) = 9.926e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 1.489e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 414.00 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 76 - Total H = 1.105382e+02 - Total O = 5.793600e+01 + Iterations = 85 + Total H = 1.101946e+02 + Total O = 5.805267e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.914e-04 8.608e-04 -3.050 -3.065 -0.015 0.00 - OH- 3.135e-10 3.022e-10 -9.504 -9.520 -0.016 -5.43 - H2O 5.551e+01 9.787e-01 1.744 -0.009 0.000 18.23 -C(-4) 5.452e-25 - CH4 5.452e-25 5.453e-25 -24.263 -24.263 0.000 39.02 -C(4) 1.339e+00 - CO2 1.165e+00 1.166e+00 0.066 0.067 0.000 36.53 - (CO2)2 8.643e-02 8.645e-02 -1.063 -1.063 0.000 73.07 - HCO3- 8.914e-04 8.598e-04 -3.050 -3.066 -0.016 26.50 - CO3-2 1.180e-10 1.021e-10 -9.928 -9.991 -0.063 -1.94 -H(0) 1.739e-14 - H2 8.695e-15 8.697e-15 -14.061 -14.061 0.000 28.44 + H+ 8.487e-04 8.187e-04 -3.071 -3.087 -0.016 0.00 + OH- 1.016e-09 9.781e-10 -8.993 -9.010 -0.016 -7.50 + H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.44 +C(-4) 1.248e-24 + CH4 1.248e-24 1.248e-24 -23.904 -23.904 0.000 40.60 +C(4) 1.489e+00 + CO2 1.214e+00 1.214e+00 0.084 0.084 0.000 37.82 + (CO2)2 1.368e-01 1.369e-01 -0.864 -0.864 0.000 75.64 + HCO3- 8.487e-04 8.177e-04 -3.071 -3.087 -0.016 25.85 + CO3-2 1.214e-10 1.047e-10 -9.916 -9.980 -0.065 -4.12 +H(0) 8.078e-14 + H2 4.039e-14 4.040e-14 -13.394 -13.394 0.000 28.40 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.708 -50.708 0.000 32.18 + O2 0.000e+00 0.000e+00 -46.582 -46.582 0.000 32.69 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(348 K, 313 atm) + Phase SI** log IAP log K(373 K, 414 atm) - CH4(g) -21.07 -24.26 -3.20 CH4 - CO2(g) 2.11 0.07 -2.05 CO2 Pressure 308.9 atm, phi 0.420 - H2(g) -10.79 -14.06 -3.27 H2 - H2O(g) -0.35 -0.01 0.34 H2O Pressure 4.1 atm, phi 0.109 - O2(g) -47.46 -50.71 -3.25 O2 + CH4(g) -20.66 -23.90 -3.24 CH4 + CO2(g) 2.29 0.08 -2.20 CO2 Pressure 404.6 atm, phi 0.477 + H2(g) -10.13 -13.39 -3.27 H2 + H2O(g) 0.09 -0.01 -0.10 H2O Pressure 9.4 atm, phi 0.131 + O2(g) -43.28 -46.58 -3.31 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7411,7 +10746,7 @@ Reaction step 21. Using solution 1. Using gas phase 1. -Using temperature 3. +Using temperature 4. Using reaction 1. Reaction 1. @@ -7430,74 +10765,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 356.38 atmospheres (Peng-Robinson calculation) +Total pressure: 467.40 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 5.30e-02 liters/mole - P * Vm / RT: 0.66077 (Compressibility Factor Z) + Molar volume: 5.29e-02 liters/mole + P * Vm / RT: 0.80760 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.55 3.516e+02 0.401 1.767e+01 1.862e+01 9.566e-01 -H2O(g) 0.68 4.819e+00 0.096 2.371e-01 2.553e-01 1.819e-02 +CO2(g) 2.66 4.566e+02 0.465 1.752e+01 1.847e+01 9.435e-01 +H2O(g) 1.03 1.075e+01 0.119 4.089e-01 4.347e-01 2.572e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.383e+00 1.377e+00 + C 1.546e+00 1.534e+00 ----------------------------Description of solution---------------------------- - pH = 3.050 Charge balance - pe = 2.295 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 491 - Density (g/cm³) = 1.00048 - Volume (L) = 1.05549 - Viscosity (mPa s) = 0.40068 - Activity of water = 0.978 - Ionic strength (mol/kgw) = 9.224e-04 - Mass of water (kg) = 9.954e-01 - Total alkalinity (eq/kg) = 1.217e-09 - Total CO2 (mol/kg) = 1.383e+00 - Temperature (°C) = 75.00 - Pressure (atm) = 356.38 - Electrical balance (eq) = -1.212e-09 + pH = 3.070 Charge balance + pe = 1.820 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 560 + Density (g/cm³) = 0.98942 + Volume (L) = 1.07102 + Viscosity (mPa s) = 0.30258 + Activity of water = 0.976 + Ionic strength (mol/kgw) = 8.829e-04 + Mass of water (kg) = 9.922e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 1.546e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 467.40 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 86 - Total H = 1.105018e+02 - Total O = 5.800454e+01 + Iterations = 95 + Total H = 1.101431e+02 + Total O = 5.813993e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.224e-04 8.903e-04 -3.035 -3.050 -0.015 0.00 - OH- 3.144e-10 3.029e-10 -9.502 -9.519 -0.016 -5.54 - H2O 5.551e+01 9.780e-01 1.744 -0.010 0.000 18.20 -C(-4) 2.089e-25 - CH4 2.089e-25 2.090e-25 -24.680 -24.680 0.000 39.01 -C(4) 1.383e+00 - CO2 1.199e+00 1.199e+00 0.079 0.079 0.000 36.47 - (CO2)2 9.152e-02 9.154e-02 -1.038 -1.038 0.000 72.93 - HCO3- 9.224e-04 8.892e-04 -3.035 -3.051 -0.016 26.67 - CO3-2 1.231e-10 1.064e-10 -9.910 -9.973 -0.064 -1.57 -H(0) 1.320e-14 - H2 6.602e-15 6.603e-15 -14.180 -14.180 0.000 28.42 + H+ 8.829e-04 8.513e-04 -3.054 -3.070 -0.016 0.00 + OH- 1.024e-09 9.852e-10 -8.990 -9.006 -0.017 -7.67 + H2O 5.551e+01 9.762e-01 1.744 -0.010 0.000 18.40 +C(-4) 1.728e-24 + CH4 1.728e-24 1.728e-24 -23.762 -23.762 0.000 40.55 +C(4) 1.546e+00 + CO2 1.254e+00 1.254e+00 0.098 0.098 0.000 37.70 + (CO2)2 1.459e-01 1.459e-01 -0.836 -0.836 0.000 75.40 + HCO3- 8.829e-04 8.503e-04 -3.054 -3.070 -0.016 26.09 + CO3-2 1.277e-10 1.098e-10 -9.894 -9.959 -0.066 -3.59 +H(0) 8.416e-14 + H2 4.208e-14 4.209e-14 -13.376 -13.376 0.000 28.38 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.504 -50.504 0.000 32.08 + O2 0.000e+00 0.000e+00 -46.657 -46.657 0.000 32.56 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(348 K, 356 atm) + Phase SI** log IAP log K(373 K, 467 atm) - CH4(g) -21.46 -24.68 -3.22 CH4 - CO2(g) 2.15 0.08 -2.07 CO2 Pressure 351.6 atm, phi 0.401 - H2(g) -10.89 -14.18 -3.29 H2 - H2O(g) -0.33 -0.01 0.32 H2O Pressure 4.8 atm, phi 0.096 - O2(g) -47.23 -50.50 -3.27 O2 + CH4(g) -20.49 -23.76 -3.27 CH4 + CO2(g) 2.33 0.10 -2.23 CO2 Pressure 456.6 atm, phi 0.465 + H2(g) -10.09 -13.38 -3.29 H2 + H2O(g) 0.11 -0.01 -0.12 H2O Pressure 10.7 atm, phi 0.119 + O2(g) -43.33 -46.66 -3.33 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7513,7 +10848,7 @@ WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. -Using temperature 3. +Using temperature 4. Using reaction 1. Reaction 1. @@ -7532,74 +10867,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 408.56 atmospheres (Peng-Robinson calculation) +Total pressure: 530.35 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 5.04e-02 liters/mole - P * Vm / RT: 0.72047 (Compressibility Factor Z) + Molar volume: 5.03e-02 liters/mole + P * Vm / RT: 0.87191 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.61 4.029e+02 0.385 1.862e+01 1.958e+01 9.533e-01 -H2O(g) 0.75 5.616e+00 0.085 2.553e-01 2.728e-01 1.752e-02 +CO2(g) 2.71 5.181e+02 0.456 1.847e+01 1.941e+01 9.401e-01 +H2O(g) 1.09 1.225e+01 0.108 4.347e-01 4.587e-01 2.401e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.431e+00 1.423e+00 + C 1.607e+00 1.594e+00 ----------------------------Description of solution---------------------------- - pH = 3.034 Charge balance - pe = 12.341 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 508 - Density (g/cm³) = 1.00298 - Volume (L) = 1.05459 - Viscosity (mPa s) = 0.40260 - Activity of water = 0.977 - Ionic strength (mol/kgw) = 9.585e-04 - Mass of water (kg) = 9.951e-01 - Total alkalinity (eq/kg) = 1.217e-09 - Total CO2 (mol/kg) = 1.431e+00 - Temperature (°C) = 75.00 - Pressure (atm) = 408.56 - Electrical balance (eq) = -1.211e-09 + pH = 3.051 Charge balance + pe = 1.790 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 582 + Density (g/cm³) = 0.99250 + Volume (L) = 1.06991 + Viscosity (mPa s) = 0.30463 + Activity of water = 0.975 + Ionic strength (mol/kgw) = 9.220e-04 + Mass of water (kg) = 9.917e-01 + Total alkalinity (eq/kg) = 1.220e-09 + Total CO2 (mol/kg) = 1.607e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 530.35 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 122 (223 overall) - Total H = 1.104668e+02 - Total O = 5.808036e+01 + Iterations = 38 (139 overall) + Total H = 1.100951e+02 + Total O = 5.823576e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.585e-04 9.247e-04 -3.018 -3.034 -0.016 0.00 - OH- 3.166e-10 3.048e-10 -9.500 -9.516 -0.016 -5.68 - H2O 5.551e+01 9.773e-01 1.744 -0.010 0.000 18.16 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -104.932 -104.932 0.000 39.00 -C(4) 1.431e+00 - CO2 1.235e+00 1.236e+00 0.092 0.092 0.000 36.39 - (CO2)2 9.711e-02 9.713e-02 -1.013 -1.013 0.000 72.77 - HCO3- 9.585e-04 9.235e-04 -3.018 -3.035 -0.016 26.86 - CO3-2 1.295e-10 1.116e-10 -9.888 -9.952 -0.065 -1.13 -H(0) 1.096e-34 - H2 5.478e-35 5.479e-35 -34.261 -34.261 0.000 28.40 -O(0) 8.268e-11 - O2 4.134e-11 4.135e-11 -10.384 -10.384 0.000 31.97 + H+ 9.220e-04 8.885e-04 -3.035 -3.051 -0.016 0.00 + OH- 1.037e-09 9.976e-10 -8.984 -9.001 -0.017 -7.86 + H2O 5.551e+01 9.753e-01 1.744 -0.011 0.000 18.35 +C(-4) 4.003e-24 + CH4 4.003e-24 4.004e-24 -23.398 -23.397 0.000 40.49 +C(4) 1.607e+00 + CO2 1.295e+00 1.295e+00 0.112 0.112 0.000 37.56 + (CO2)2 1.557e-01 1.557e-01 -0.808 -0.808 0.000 75.12 + HCO3- 9.220e-04 8.873e-04 -3.035 -3.052 -0.017 26.36 + CO3-2 1.353e-10 1.160e-10 -9.869 -9.935 -0.067 -2.99 +H(0) 9.914e-14 + H2 4.957e-14 4.958e-14 -13.305 -13.305 0.000 28.35 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -46.846 -46.846 0.000 32.41 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(348 K, 409 atm) + Phase SI** log IAP log K(373 K, 530 atm) - CH4(g) -101.68 -104.93 -3.25 CH4 - CO2(g) 2.19 0.09 -2.10 CO2 Pressure 402.9 atm, phi 0.385 - H2(g) -30.95 -34.26 -3.31 H2 - H2O(g) -0.32 -0.01 0.31 H2O Pressure 5.6 atm, phi 0.085 - O2(g) -7.09 -10.38 -3.30 O2 + CH4(g) -20.09 -23.40 -3.31 CH4 + CO2(g) 2.37 0.11 -2.26 CO2 Pressure 518.1 atm, phi 0.456 + H2(g) -9.99 -13.30 -3.31 H2 + H2O(g) 0.12 -0.01 -0.13 H2O Pressure 12.2 atm, phi 0.108 + O2(g) -43.49 -46.85 -3.36 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7615,7 +10950,7 @@ WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. -Using temperature 3. +Using temperature 4. Using reaction 1. Reaction 1. @@ -7634,74 +10969,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 471.44 atmospheres (Peng-Robinson calculation) +Total pressure: 604.71 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.80e-02 liters/mole - P * Vm / RT: 0.79276 (Compressibility Factor Z) + P * Vm / RT: 0.94841 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.67 4.649e+02 0.372 1.958e+01 2.053e+01 9.500e-01 -H2O(g) 0.82 6.552e+00 0.076 2.728e-01 2.893e-01 1.646e-02 +CO2(g) 2.77 5.908e+02 0.452 1.941e+01 2.034e+01 9.365e-01 +H2O(g) 1.14 1.395e+01 0.099 4.587e-01 4.804e-01 2.170e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.481e+00 1.474e+00 + C 1.672e+00 1.658e+00 ----------------------------Description of solution---------------------------- - pH = 3.016 Charge balance - pe = 12.359 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 527 - Density (g/cm³) = 1.00591 - Volume (L) = 1.05341 - Viscosity (mPa s) = 0.40487 - Activity of water = 0.977 - Ionic strength (mol/kgw) = 1.001e-03 - Mass of water (kg) = 9.948e-01 - Total alkalinity (eq/kg) = 1.218e-09 - Total CO2 (mol/kg) = 1.481e+00 - Temperature (°C) = 75.00 - Pressure (atm) = 471.44 - Electrical balance (eq) = -1.211e-09 + pH = 3.031 Charge balance + pe = 1.764 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 607 + Density (g/cm³) = 0.99605 + Volume (L) = 1.06852 + Viscosity (mPa s) = 0.30701 + Activity of water = 0.974 + Ionic strength (mol/kgw) = 9.668e-04 + Mass of water (kg) = 9.913e-01 + Total alkalinity (eq/kg) = 1.214e-09 + Total CO2 (mol/kg) = 1.672e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 604.71 + Electrical balance (eq) = -1.204e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 (136 overall) - Total H = 1.104339e+02 - Total O = 5.816398e+01 + Iterations = 139 (240 overall) + Total H = 1.100517e+02 + Total O = 5.834105e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.001e-03 9.647e-04 -3.000 -3.016 -0.016 0.00 - OH- 3.203e-10 3.082e-10 -9.494 -9.511 -0.017 -5.84 - H2O 5.551e+01 9.766e-01 1.744 -0.010 0.000 18.11 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -104.948 -104.948 0.000 38.98 -C(4) 1.481e+00 - CO2 1.274e+00 1.274e+00 0.105 0.105 0.000 36.29 - (CO2)2 1.032e-01 1.033e-01 -0.986 -0.986 0.000 72.58 - HCO3- 1.001e-03 9.634e-04 -3.000 -3.016 -0.016 27.09 - CO3-2 1.374e-10 1.181e-10 -9.862 -9.928 -0.066 -0.62 -H(0) 1.034e-34 - H2 5.169e-35 5.170e-35 -34.287 -34.286 0.000 28.38 -O(0) 8.270e-11 - O2 4.135e-11 4.136e-11 -10.384 -10.383 0.000 31.83 + H+ 9.668e-04 9.310e-04 -3.015 -3.031 -0.016 0.00 + OH- 1.058e-09 1.017e-09 -8.975 -8.993 -0.017 -8.07 + H2O 5.551e+01 9.744e-01 1.744 -0.011 0.000 18.29 +C(-4) 8.886e-24 + CH4 8.886e-24 8.888e-24 -23.051 -23.051 0.000 40.42 +C(4) 1.672e+00 + CO2 1.339e+00 1.339e+00 0.127 0.127 0.000 37.41 + (CO2)2 1.663e-01 1.663e-01 -0.779 -0.779 0.000 74.81 + HCO3- 9.668e-04 9.298e-04 -3.015 -3.032 -0.017 26.67 + CO3-2 1.446e-10 1.237e-10 -9.840 -9.908 -0.068 -2.30 +H(0) 1.147e-13 + H2 5.737e-14 5.738e-14 -13.241 -13.241 0.000 28.33 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -47.029 -47.029 0.000 32.23 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(348 K, 471 atm) + Phase SI** log IAP log K(373 K, 605 atm) - CH4(g) -101.66 -104.95 -3.29 CH4 - CO2(g) 2.24 0.11 -2.13 CO2 Pressure 464.9 atm, phi 0.372 - H2(g) -30.95 -34.29 -3.34 H2 - H2O(g) -0.30 -0.01 0.29 H2O Pressure 6.6 atm, phi 0.076 - O2(g) -7.06 -10.38 -3.33 O2 + CH4(g) -19.70 -23.05 -3.35 CH4 + CO2(g) 2.43 0.13 -2.30 CO2 Pressure 590.8 atm, phi 0.452 + H2(g) -9.90 -13.24 -3.34 H2 + H2O(g) 0.14 -0.01 -0.15 H2O Pressure 14.0 atm, phi 0.099 + O2(g) -43.64 -47.03 -3.39 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7717,7 +11052,7 @@ WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. -Using temperature 3. +Using temperature 4. Using reaction 1. Reaction 1. @@ -7736,74 +11071,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 547.25 atmospheres (Peng-Robinson calculation) +Total pressure: 692.70 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.59e-02 liters/mole - P * Vm / RT: 0.87960 (Compressibility Factor Z) + P * Vm / RT: 1.03894 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.73 5.396e+02 0.364 2.053e+01 2.147e+01 9.466e-01 -H2O(g) 0.88 7.646e+00 0.068 2.893e-01 3.042e-01 1.496e-02 +CO2(g) 2.83 6.768e+02 0.452 2.034e+01 2.128e+01 9.328e-01 +H2O(g) 1.20 1.588e+01 0.091 4.804e-01 4.991e-01 1.875e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.535e+00 1.527e+00 + C 1.740e+00 1.725e+00 ----------------------------Description of solution---------------------------- - pH = 2.995 Charge balance - pe = 12.378 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 550 - Density (g/cm³) = 1.00936 - Volume (L) = 1.05188 - Viscosity (mPa s) = 0.40755 - Activity of water = 0.976 - Ionic strength (mol/kgw) = 1.050e-03 - Mass of water (kg) = 9.945e-01 - Total alkalinity (eq/kg) = 1.218e-09 - Total CO2 (mol/kg) = 1.535e+00 - Temperature (°C) = 75.00 - Pressure (atm) = 547.25 - Electrical balance (eq) = -1.211e-09 + pH = 3.009 Charge balance + pe = 11.341 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 636 + Density (g/cm³) = 1.00012 + Volume (L) = 1.06679 + Viscosity (mPa s) = 0.30980 + Activity of water = 0.973 + Ionic strength (mol/kgw) = 1.018e-03 + Mass of water (kg) = 9.910e-01 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 1.740e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 692.70 + Electrical balance (eq) = -1.204e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 (137 overall) - Total H = 1.104039e+02 - Total O = 5.825586e+01 + Iterations = 65 (166 overall) + Total H = 1.100142e+02 + Total O = 5.845661e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.050e-03 1.012e-03 -2.979 -2.995 -0.016 0.00 - OH- 3.262e-10 3.137e-10 -9.486 -9.504 -0.017 -6.01 - H2O 5.551e+01 9.757e-01 1.744 -0.011 0.000 18.05 + H+ 1.018e-03 9.800e-04 -2.992 -3.009 -0.017 0.00 + OH- 1.089e-09 1.045e-09 -8.963 -8.981 -0.018 -8.32 + H2O 5.551e+01 9.734e-01 1.744 -0.012 0.000 18.23 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -104.969 -104.969 0.000 38.96 -C(4) 1.535e+00 - CO2 1.314e+00 1.315e+00 0.119 0.119 0.000 36.18 - (CO2)2 1.099e-01 1.100e-01 -0.959 -0.959 0.000 72.36 - HCO3- 1.050e-03 1.010e-03 -2.979 -2.996 -0.017 27.35 - CO3-2 1.474e-10 1.263e-10 -9.832 -9.899 -0.067 -0.02 -H(0) 9.645e-35 - H2 4.822e-35 4.824e-35 -34.317 -34.317 0.000 28.36 -O(0) 8.270e-11 - O2 4.135e-11 4.136e-11 -10.383 -10.383 0.000 31.68 + CH4 0.000e+00 0.000e+00 -99.529 -99.529 0.000 40.34 +C(4) 1.740e+00 + CO2 1.384e+00 1.384e+00 0.141 0.141 0.000 37.23 + (CO2)2 1.778e-01 1.778e-01 -0.750 -0.750 0.000 74.46 + HCO3- 1.018e-03 9.786e-04 -2.992 -3.009 -0.017 27.02 + CO3-2 1.561e-10 1.331e-10 -9.807 -9.876 -0.069 -1.53 +H(0) 8.197e-33 + H2 4.099e-33 4.100e-33 -32.387 -32.387 0.000 28.30 +O(0) 3.158e-09 + O2 1.579e-09 1.580e-09 -8.802 -8.801 0.000 32.04 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(348 K, 547 atm) + Phase SI** log IAP log K(373 K, 693 atm) - CH4(g) -101.63 -104.97 -3.34 CH4 - CO2(g) 2.29 0.12 -2.17 CO2 Pressure 539.6 atm, phi 0.364 - H2(g) -30.95 -34.32 -3.37 H2 - H2O(g) -0.28 -0.01 0.27 H2O Pressure 7.6 atm, phi 0.068 - O2(g) -7.02 -10.38 -3.36 O2 + CH4(g) -96.13 -99.53 -3.40 CH4 + CO2(g) 2.49 0.14 -2.34 CO2 Pressure 676.8 atm, phi 0.452 + H2(g) -29.01 -32.39 -3.38 H2 + H2O(g) 0.16 -0.01 -0.17 H2O Pressure 15.9 atm, phi 0.091 + O2(g) -5.37 -8.80 -3.43 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7819,7 +11154,7 @@ WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. -Using temperature 3. +Using temperature 4. Using reaction 1. Reaction 1. @@ -7838,74 +11173,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 638.75 atmospheres (Peng-Robinson calculation) +Total pressure: 797.06 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.40e-02 liters/mole - P * Vm / RT: 0.98348 (Compressibility Factor Z) + P * Vm / RT: 1.14576 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.80 6.298e+02 0.360 2.147e+01 2.242e+01 9.433e-01 -H2O(g) 0.95 8.913e+00 0.062 3.042e-01 3.172e-01 1.297e-02 +CO2(g) 2.89 7.790e+02 0.459 2.128e+01 2.220e+01 9.292e-01 +H2O(g) 1.26 1.804e+01 0.085 4.991e-01 5.142e-01 1.511e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.593e+00 1.584e+00 + C 1.812e+00 1.796e+00 ----------------------------Description of solution---------------------------- - pH = 2.972 Charge balance - pe = 12.400 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 577 - Density (g/cm³) = 1.01339 - Volume (L) = 1.04992 - Viscosity (mPa s) = 0.41074 - Activity of water = 0.975 - Ionic strength (mol/kgw) = 1.108e-03 - Mass of water (kg) = 9.943e-01 - Total alkalinity (eq/kg) = 1.218e-09 - Total CO2 (mol/kg) = 1.593e+00 - Temperature (°C) = 75.00 - Pressure (atm) = 638.75 - Electrical balance (eq) = -1.211e-09 + pH = 2.984 Charge balance + pe = 11.364 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 669 + Density (g/cm³) = 1.00480 + Volume (L) = 1.06465 + Viscosity (mPa s) = 0.31306 + Activity of water = 0.972 + Ionic strength (mol/kgw) = 1.078e-03 + Mass of water (kg) = 9.907e-01 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 1.812e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 797.06 + Electrical balance (eq) = -1.204e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) - Total H = 1.103780e+02 - Total O = 5.835630e+01 + Total H = 1.099840e+02 + Total O = 5.858319e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.108e-03 1.067e-03 -2.955 -2.972 -0.016 0.00 - OH- 3.351e-10 3.220e-10 -9.475 -9.492 -0.017 -6.22 - H2O 5.551e+01 9.749e-01 1.744 -0.011 0.000 17.99 + H+ 1.078e-03 1.036e-03 -2.967 -2.984 -0.017 0.00 + OH- 1.132e-09 1.086e-09 -8.946 -8.964 -0.018 -8.59 + H2O 5.551e+01 9.724e-01 1.744 -0.012 0.000 18.15 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -104.996 -104.996 0.000 38.94 -C(4) 1.593e+00 - CO2 1.357e+00 1.357e+00 0.133 0.133 0.000 36.05 - (CO2)2 1.172e-01 1.173e-01 -0.931 -0.931 0.000 72.11 - HCO3- 1.108e-03 1.065e-03 -2.955 -2.973 -0.017 27.65 - CO3-2 1.600e-10 1.367e-10 -9.796 -9.864 -0.068 0.66 -H(0) 8.872e-35 - H2 4.436e-35 4.437e-35 -34.353 -34.353 0.000 28.33 -O(0) 8.272e-11 - O2 4.136e-11 4.137e-11 -10.383 -10.383 0.000 31.50 + CH4 0.000e+00 0.000e+00 -99.559 -99.559 0.000 40.25 +C(4) 1.812e+00 + CO2 1.431e+00 1.431e+00 0.156 0.156 0.000 37.03 + (CO2)2 1.901e-01 1.902e-01 -0.721 -0.721 0.000 74.06 + HCO3- 1.078e-03 1.035e-03 -2.967 -2.985 -0.018 27.42 + CO3-2 1.706e-10 1.450e-10 -9.768 -9.839 -0.071 -0.67 +H(0) 7.503e-33 + H2 3.751e-33 3.752e-33 -32.426 -32.426 0.000 28.27 +O(0) 3.159e-09 + O2 1.580e-09 1.580e-09 -8.801 -8.801 0.000 31.83 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(348 K, 639 atm) + Phase SI** log IAP log K(373 K, 797 atm) - CH4(g) -101.61 -105.00 -3.39 CH4 - CO2(g) 2.36 0.13 -2.22 CO2 Pressure 629.8 atm, phi 0.360 - H2(g) -30.95 -34.35 -3.41 H2 - H2O(g) -0.26 -0.01 0.25 H2O Pressure 8.9 atm, phi 0.062 - O2(g) -6.98 -10.38 -3.40 O2 + CH4(g) -96.10 -99.56 -3.46 CH4 + CO2(g) 2.55 0.16 -2.40 CO2 Pressure 779.0 atm, phi 0.459 + H2(g) -29.01 -32.43 -3.42 H2 + H2O(g) 0.19 -0.01 -0.20 H2O Pressure 18.0 atm, phi 0.085 + O2(g) -5.33 -8.80 -3.47 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7921,7 +11256,7 @@ WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. -Using temperature 3. +Using temperature 4. Using reaction 1. Reaction 1. @@ -7940,74 +11275,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 749.41 atmospheres (Peng-Robinson calculation) +Total pressure: 921.15 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 4.22e-02 liters/mole - P * Vm / RT: 1.10755 (Compressibility Factor Z) + Molar volume: 4.23e-02 liters/mole + P * Vm / RT: 1.27174 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.87 7.390e+02 0.363 2.242e+01 2.336e+01 9.402e-01 -H2O(g) 1.02 1.037e+01 0.057 3.172e-01 3.276e-01 1.043e-02 +CO2(g) 2.95 9.007e+02 0.474 2.220e+01 2.313e+01 9.255e-01 +H2O(g) 1.31 2.044e+01 0.081 5.142e-01 5.250e-01 1.075e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.653e+00 1.643e+00 + C 1.888e+00 1.870e+00 ----------------------------Description of solution---------------------------- - pH = 2.946 Charge balance - pe = 12.424 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 609 - Density (g/cm³) = 1.01812 - Volume (L) = 1.04745 - Viscosity (mPa s) = 0.41455 - Activity of water = 0.974 - Ionic strength (mol/kgw) = 1.177e-03 - Mass of water (kg) = 9.941e-01 - Total alkalinity (eq/kg) = 1.217e-09 - Total CO2 (mol/kg) = 1.653e+00 - Temperature (°C) = 75.00 - Pressure (atm) = 749.41 - Electrical balance (eq) = -1.210e-09 + pH = 2.958 Charge balance + pe = 11.389 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 708 + Density (g/cm³) = 1.01017 + Volume (L) = 1.06205 + Viscosity (mPa s) = 0.31689 + Activity of water = 0.971 + Ionic strength (mol/kgw) = 1.147e-03 + Mass of water (kg) = 9.905e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.888e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 921.15 + Electrical balance (eq) = -1.204e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 33 (134 overall) - Total H = 1.103572e+02 - Total O = 5.846543e+01 + Iterations = 44 (145 overall) + Total H = 1.099625e+02 + Total O = 5.872141e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.177e-03 1.132e-03 -2.929 -2.946 -0.017 0.00 - OH- 3.482e-10 3.342e-10 -9.458 -9.476 -0.018 -6.45 - H2O 5.551e+01 9.740e-01 1.744 -0.011 0.000 17.91 + H+ 1.147e-03 1.102e-03 -2.940 -2.958 -0.017 0.00 + OH- 1.194e-09 1.144e-09 -8.923 -8.941 -0.018 -8.89 + H2O 5.551e+01 9.713e-01 1.744 -0.013 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -105.032 -105.032 0.000 38.91 -C(4) 1.653e+00 - CO2 1.402e+00 1.402e+00 0.147 0.147 0.000 35.91 - (CO2)2 1.251e-01 1.251e-01 -0.903 -0.903 0.000 71.82 - HCO3- 1.177e-03 1.131e-03 -2.929 -2.947 -0.017 27.99 - CO3-2 1.762e-10 1.500e-10 -9.754 -9.824 -0.070 1.44 -H(0) 8.024e-35 - H2 4.012e-35 4.013e-35 -34.397 -34.397 0.000 28.29 -O(0) 8.272e-11 - O2 4.136e-11 4.137e-11 -10.383 -10.383 0.000 31.30 + CH4 0.000e+00 0.000e+00 -99.597 -99.597 0.000 40.15 +C(4) 1.888e+00 + CO2 1.480e+00 1.480e+00 0.170 0.170 0.000 36.81 + (CO2)2 2.033e-01 2.034e-01 -0.692 -0.692 0.000 73.62 + HCO3- 1.147e-03 1.100e-03 -2.940 -2.958 -0.018 27.86 + CO3-2 1.888e-10 1.599e-10 -9.724 -9.796 -0.072 0.29 +H(0) 6.757e-33 + H2 3.379e-33 3.379e-33 -32.471 -32.471 0.000 28.24 +O(0) 3.160e-09 + O2 1.580e-09 1.580e-09 -8.801 -8.801 0.000 31.59 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(348 K, 749 atm) + Phase SI** log IAP log K(373 K, 921 atm) - CH4(g) -101.58 -105.03 -3.46 CH4 - CO2(g) 2.43 0.15 -2.28 CO2 Pressure 739.0 atm, phi 0.363 - H2(g) -30.94 -34.40 -3.45 H2 - H2O(g) -0.23 -0.01 0.22 H2O Pressure 10.4 atm, phi 0.057 - O2(g) -6.93 -10.38 -3.45 O2 + CH4(g) -96.07 -99.60 -3.53 CH4 + CO2(g) 2.63 0.17 -2.46 CO2 Pressure 900.7 atm, phi 0.474 + H2(g) -29.00 -32.47 -3.47 H2 + H2O(g) 0.22 -0.01 -0.23 H2O Pressure 20.4 atm, phi 0.081 + O2(g) -5.27 -8.80 -3.53 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8023,7 +11358,7 @@ WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. -Using temperature 3. +Using temperature 4. Using reaction 1. Reaction 1. @@ -8042,74 +11377,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 883.67 atmospheres (Peng-Robinson calculation) +Total pressure: 1069.23 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 4.06e-02 liters/mole - P * Vm / RT: 1.25587 (Compressibility Factor Z) + Molar volume: 4.07e-02 liters/mole + P * Vm / RT: 1.42047 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.94 8.717e+02 0.375 2.336e+01 2.429e+01 9.375e-01 -H2O(g) 1.08 1.202e+01 0.053 3.276e-01 3.349e-01 7.291e-03 +CO2(g) 3.02 1.046e+03 0.500 2.313e+01 2.405e+01 9.220e-01 +H2O(g) 1.36 2.308e+01 0.078 5.250e-01 5.306e-01 5.633e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.716e+00 1.706e+00 + C 1.967e+00 1.948e+00 ----------------------------Description of solution---------------------------- - pH = 2.917 Charge balance - pe = 12.450 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 646 - Density (g/cm³) = 1.02365 - Volume (L) = 1.04435 - Viscosity (mPa s) = 0.41911 - Activity of water = 0.973 - Ionic strength (mol/kgw) = 1.259e-03 - Mass of water (kg) = 9.939e-01 - Total alkalinity (eq/kg) = 1.217e-09 - Total CO2 (mol/kg) = 1.716e+00 - Temperature (°C) = 75.00 - Pressure (atm) = 883.67 - Electrical balance (eq) = -1.210e-09 + pH = 2.929 Charge balance + pe = 11.416 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 752 + Density (g/cm³) = 1.01630 + Volume (L) = 1.05892 + Viscosity (mPa s) = 0.32138 + Activity of water = 0.970 + Ionic strength (mol/kgw) = 1.228e-03 + Mass of water (kg) = 9.904e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.967e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 1069.23 + Electrical balance (eq) = -1.205e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 (137 overall) - Total H = 1.103426e+02 - Total O = 5.858312e+01 + Iterations = 37 (138 overall) + Total H = 1.099512e+02 + Total O = 5.887174e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.259e-03 1.210e-03 -2.900 -2.917 -0.017 0.00 - OH- 3.673e-10 3.521e-10 -9.435 -9.453 -0.018 -6.70 - H2O 5.551e+01 9.731e-01 1.744 -0.012 0.000 17.82 + H+ 1.228e-03 1.179e-03 -2.911 -2.929 -0.018 0.00 + OH- 1.282e-09 1.227e-09 -8.892 -8.911 -0.019 -9.21 + H2O 5.551e+01 9.702e-01 1.744 -0.013 0.000 17.97 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -105.078 -105.077 0.000 38.88 -C(4) 1.716e+00 - CO2 1.448e+00 1.448e+00 0.161 0.161 0.000 35.74 - (CO2)2 1.335e-01 1.335e-01 -0.875 -0.875 0.000 71.48 - HCO3- 1.259e-03 1.208e-03 -2.900 -2.918 -0.018 28.38 - CO3-2 1.974e-10 1.673e-10 -9.705 -9.776 -0.072 2.33 -H(0) 7.106e-35 - H2 3.553e-35 3.554e-35 -34.449 -34.449 0.000 28.26 -O(0) 8.273e-11 - O2 4.137e-11 4.138e-11 -10.383 -10.383 0.000 31.07 + CH4 0.000e+00 0.000e+00 -99.644 -99.644 0.000 40.04 +C(4) 1.967e+00 + CO2 1.531e+00 1.531e+00 0.185 0.185 0.000 36.56 + (CO2)2 2.175e-01 2.175e-01 -0.663 -0.662 0.000 73.13 + HCO3- 1.228e-03 1.177e-03 -2.911 -2.929 -0.018 28.34 + CO3-2 2.122e-10 1.790e-10 -9.673 -9.747 -0.074 1.36 +H(0) 5.967e-33 + H2 2.984e-33 2.985e-33 -32.525 -32.525 0.000 28.20 +O(0) 3.160e-09 + O2 1.580e-09 1.581e-09 -8.801 -8.801 0.000 31.32 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(348 K, 884 atm) + Phase SI** log IAP log K(373 K, 1069 atm) - CH4(g) -101.54 -105.08 -3.53 CH4 - CO2(g) 2.51 0.16 -2.35 CO2 Pressure 871.7 atm, phi 0.375 - H2(g) -30.94 -34.45 -3.51 H2 - H2O(g) -0.20 -0.01 0.18 H2O Pressure 12.0 atm, phi 0.053 - O2(g) -6.87 -10.38 -3.52 O2 + CH4(g) -96.03 -99.64 -3.61 CH4 + CO2(g) 2.72 0.18 -2.53 CO2 Pressure 1046.2 atm, phi 0.500 + H2(g) -29.00 -32.53 -3.53 H2 + H2O(g) 0.25 -0.01 -0.27 H2O Pressure 23.1 atm, phi 0.078 + O2(g) -5.21 -8.80 -3.59 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8125,7 +11460,7 @@ WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. -Using temperature 3. +Using temperature 4. Using reaction 1. Reaction 1. @@ -8144,102 +11479,87 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 1047.32 atmospheres (Peng-Robinson calculation) +Total pressure: 1246.74 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 3.91e-02 liters/mole - P * Vm / RT: 1.43380 (Compressibility Factor Z) + Molar volume: 3.92e-02 liters/mole + P * Vm / RT: 1.59663 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 3.01 1.033e+03 0.398 2.429e+01 2.523e+01 9.354e-01 -H2O(g) 1.14 1.386e+01 0.051 3.349e-01 3.384e-01 3.493e-03 +CO2(g) 3.09 1.221e+03 0.541 2.405e+01 2.497e+01 9.188e-01 +H2O(g) 1.41 2.593e+01 0.076 5.306e-01 5.304e-01 -2.391e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.781e+00 1.771e+00 + C 2.049e+00 2.029e+00 ----------------------------Description of solution---------------------------- - pH = 2.885 Charge balance - pe = 12.480 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 692 - Density (g/cm³) = 1.03011 - Volume (L) = 1.04050 - Viscosity (mPa s) = 0.42463 - Activity of water = 0.972 - Ionic strength (mol/kgw) = 1.357e-03 - Mass of water (kg) = 9.939e-01 - Total alkalinity (eq/kg) = 1.218e-09 - Total CO2 (mol/kg) = 1.781e+00 - Temperature (°C) = 75.00 - Pressure (atm) = 1047.32 - Electrical balance (eq) = -1.211e-09 + pH = 2.897 Charge balance + pe = 11.445 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 803 + Density (g/cm³) = 1.02323 + Volume (L) = 1.05524 + Viscosity (mPa s) = 0.32664 + Activity of water = 0.969 + Ionic strength (mol/kgw) = 1.323e-03 + Mass of water (kg) = 9.904e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 2.049e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 1246.74 + Electrical balance (eq) = -1.205e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 34 (135 overall) - Total H = 1.103356e+02 - Total O = 5.870889e+01 + Iterations = 42 (143 overall) + Total H = 1.099517e+02 + Total O = 5.903436e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.357e-03 1.303e-03 -2.867 -2.885 -0.018 0.00 - OH- 3.950e-10 3.783e-10 -9.403 -9.422 -0.019 -6.98 - H2O 5.551e+01 9.721e-01 1.744 -0.012 0.000 17.72 + H+ 1.323e-03 1.268e-03 -2.879 -2.897 -0.018 0.00 + OH- 1.409e-09 1.347e-09 -8.851 -8.871 -0.019 -9.57 + H2O 5.551e+01 9.691e-01 1.744 -0.014 0.000 17.86 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -105.136 -105.136 0.000 38.84 -C(4) 1.781e+00 - CO2 1.495e+00 1.496e+00 0.175 0.175 0.000 35.55 - (CO2)2 1.423e-01 1.424e-01 -0.847 -0.847 0.000 71.10 - HCO3- 1.357e-03 1.301e-03 -2.867 -2.886 -0.018 28.83 - CO3-2 2.254e-10 1.903e-10 -9.647 -9.721 -0.074 3.34 -H(0) 6.132e-35 - H2 3.066e-35 3.067e-35 -34.513 -34.513 0.000 28.21 -O(0) 8.274e-11 - O2 4.137e-11 4.138e-11 -10.383 -10.383 0.000 30.82 + CH4 0.000e+00 0.000e+00 -99.703 -99.703 0.000 39.91 +C(4) 2.049e+00 + CO2 1.583e+00 1.583e+00 0.199 0.199 0.000 36.29 + (CO2)2 2.325e-01 2.326e-01 -0.634 -0.633 0.000 72.59 + HCO3- 1.323e-03 1.266e-03 -2.879 -2.898 -0.019 28.88 + CO3-2 2.428e-10 2.039e-10 -9.615 -9.691 -0.076 2.54 +H(0) 5.145e-33 + H2 2.573e-33 2.573e-33 -32.590 -32.589 0.000 28.16 +O(0) 3.160e-09 + O2 1.580e-09 1.581e-09 -8.801 -8.801 0.000 31.03 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(348 K, 1047 atm) + Phase SI** log IAP log K(373 K, 1247 atm) - CH4(g) -101.50 -105.14 -3.63 CH4 - CO2(g) 2.61 0.17 -2.44 CO2 Pressure 1033.5 atm, phi 0.398 - H2(g) -30.93 -34.51 -3.58 H2 - H2O(g) -0.15 -0.01 0.14 H2O Pressure 13.9 atm, phi 0.051 - O2(g) -6.79 -10.38 -3.59 O2 + CH4(g) -95.99 -99.70 -3.71 CH4 + CO2(g) 2.82 0.20 -2.62 CO2 Pressure 1220.8 atm, phi 0.541 + H2(g) -28.99 -32.59 -3.60 H2 + H2O(g) 0.30 -0.01 -0.31 H2O Pressure 25.9 atm, phi 0.076 + O2(g) -5.14 -8.80 -3.66 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------- -End of simulation. ------------------- +Reaction step 29. ------------------------------------- -Reading input data for simulation 4. ------------------------------------- +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 - USE solution 1 - USE gas_phase 1 - USE reaction 1 - REACTION_TEMPERATURE 4 - 100 - USER_GRAPH 2 - -headings 100C - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ +WARNING: Numerical method failed with this set of convergence parameters. -Reaction step 1. +WARNING: Trying smaller step size, pe step size 10, 5 ... -WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass), -but is not in solution or other phases. Using solution 1. Using gas phase 1. Using temperature 4. @@ -8247,7 +11567,7 @@ Using reaction 1. Reaction 1. - 0.000e+00 moles of the following reaction have been added: + 1.000e+00 moles of the following reaction have been added: Relative Reactant moles @@ -8261,78 +11581,114 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 1.00 atmospheres (Peng-Robinson calculation) +Total pressure: 1460.80 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 3.04e+01 liters/mole - P * Vm / RT: 0.99132 (Compressibility Factor Z) + Molar volume: 3.79e-02 liters/mole + P * Vm / RT: 1.80635 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) -99.99 0.000e+00 0.398 0.000e+00 0.000e+00 0.000e+00 -H2O(g) -0.00 9.971e-01 0.991 0.000e+00 3.285e-02 3.285e-02 +CO2(g) 3.16 1.432e+03 0.606 2.497e+01 2.589e+01 9.161e-01 +H2O(g) 1.46 2.896e+01 0.077 5.304e-01 5.236e-01 -6.811e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - Pure water + C 2.133e+00 2.113e+00 ----------------------------Description of solution---------------------------- - pH = 6.120 Charge balance - pe = 6.720 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 0 - Density (g/cm³) = 0.95835 - Volume (L) = 1.04285 - Viscosity (mPa s) = 0.28158 - Activity of water = 1.000 - Ionic strength (mol/kgw) = 7.610e-07 - Mass of water (kg) = 9.994e-01 - Total alkalinity (eq/kg) = 1.217e-09 + pH = 2.862 Charge balance + pe = 11.476 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 864 + Density (g/cm³) = 1.03092 + Volume (L) = 1.05107 + Viscosity (mPa s) = 0.33268 + Activity of water = 0.968 + Ionic strength (mol/kgw) = 1.435e-03 + Mass of water (kg) = 9.905e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 2.133e+00 Temperature (°C) = 100.00 - Pressure (atm) = 1.00 - Electrical balance (eq) = -1.217e-09 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.08 - Iterations = 23 - Total H = 1.109467e+02 - Total O = 5.547337e+01 + Pressure (atm) = 1460.80 + Electrical balance (eq) = -1.205e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 57 (158 overall) + Total H = 1.099653e+02 + Total O = 5.920895e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 7.616e-07 7.607e-07 -6.118 -6.119 -0.001 -5.96 - H+ 7.604e-07 7.594e-07 -6.119 -6.120 -0.001 0.00 - H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.80 -H(0) 1.629e-29 - H2 8.146e-30 8.146e-30 -29.089 -29.089 0.000 28.57 -O(0) 2.746e-15 - O2 1.373e-15 1.373e-15 -14.862 -14.862 0.000 33.90 + H+ 1.435e-03 1.374e-03 -2.843 -2.862 -0.019 0.00 + OH- 1.595e-09 1.523e-09 -8.797 -8.817 -0.020 -9.96 + H2O 5.551e+01 9.679e-01 1.744 -0.014 0.000 17.73 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -99.776 -99.776 0.000 39.77 +C(4) 2.133e+00 + CO2 1.635e+00 1.636e+00 0.214 0.214 0.000 36.00 + (CO2)2 2.483e-01 2.483e-01 -0.605 -0.605 0.000 71.99 + HCO3- 1.435e-03 1.372e-03 -2.843 -2.863 -0.019 29.47 + CO3-2 2.835e-10 2.370e-10 -9.547 -9.625 -0.078 3.83 +H(0) 4.307e-33 + H2 2.154e-33 2.154e-33 -32.667 -32.667 0.000 28.11 +O(0) 3.160e-09 + O2 1.580e-09 1.580e-09 -8.801 -8.801 0.000 30.71 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(373 K, 1 atm) + Phase SI** log IAP log K(373 K, 1461 atm) - H2(g) -25.99 -29.09 -3.10 H2 - H2O(g) -0.00 -0.00 0.00 H2O Pressure 1.0 atm, phi 0.991 - O2(g) -11.75 -14.86 -3.11 O2 + CH4(g) -95.95 -99.78 -3.83 CH4 + CO2(g) 2.94 0.21 -2.72 CO2 Pressure 1431.8 atm, phi 0.606 + H2(g) -28.98 -32.67 -3.68 H2 + H2O(g) 0.35 -0.01 -0.36 H2O Pressure 29.0 atm, phi 0.077 + O2(g) -5.05 -8.80 -3.75 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Reaction step 2. +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 5. +------------------------------------ + + USE solution 1 + USE gas_phase 1 + REACTION + CO2 1 + 0 26*1 + REACTION_TEMPERATURE 5 + 150 + USER_GRAPH 1 + -active false + USER_GRAPH 2 + -active true + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. +WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass), +but is not in solution or other phases. Using solution 1. Using gas phase 1. -Using temperature 4. +Using temperature 5. Using reaction 1. Reaction 1. - 1.000e+00 moles of the following reaction have been added: + 0.000e+00 moles of the following reaction have been added: Relative Reactant moles @@ -8346,83 +11702,73 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 23.39 atmospheres (Peng-Robinson calculation) +Total pressure: 4.70 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 1.22e+00 liters/mole - P * Vm / RT: 0.93368 (Compressibility Factor Z) + Molar volume: 7.17e+00 liters/mole + P * Vm / RT: 0.97037 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.35 2.225e+01 0.939 0.000e+00 7.783e-01 7.783e-01 -H2O(g) 0.06 1.139e+00 0.877 3.285e-02 3.984e-02 6.990e-03 +CO2(g) -99.99 0.000e+00 0.606 0.000e+00 0.000e+00 0.000e+00 +H2O(g) 0.67 4.702e+00 0.971 0.000e+00 1.395e-01 1.395e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 2.218e-01 2.217e-01 + Pure water ----------------------------Description of solution---------------------------- - pH = 3.544 Charge balance - pe = 9.305 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 203 - Density (g/cm³) = 0.96086 - Volume (L) = 1.05014 - Viscosity (mPa s) = 0.28374 - Activity of water = 0.996 - Ionic strength (mol/kgw) = 2.920e-04 - Mass of water (kg) = 9.993e-01 - Total alkalinity (eq/kg) = 1.217e-09 - Total CO2 (mol/kg) = 2.218e-01 - Temperature (°C) = 100.00 - Pressure (atm) = 23.39 - Electrical balance (eq) = -1.216e-09 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + pH = 5.813 Charge balance + pe = 4.695 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 1 + Density (g/cm³) = 0.91701 + Volume (L) = 1.08776 + Viscosity (mPa s) = 0.18261 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.541e-06 + Mass of water (kg) = 9.975e-01 + Total alkalinity (eq/kg) = 1.220e-09 + Temperature (°C) = 150.00 + Pressure (atm) = 4.70 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 Iterations = 31 - Total H = 1.109328e+02 - Total O = 5.590969e+01 + Total H = 1.107333e+02 + Total O = 5.536667e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 2.920e-04 2.855e-04 -3.535 -3.544 -0.010 0.00 - OH- 2.101e-09 2.053e-09 -8.678 -8.688 -0.010 -6.03 - H2O 5.551e+01 9.963e-01 1.744 -0.002 0.000 18.78 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -87.982 -87.982 0.000 41.03 -C(4) 2.218e-01 - CO2 2.131e-01 2.131e-01 -0.671 -0.671 0.000 38.83 - (CO2)2 4.215e-03 4.215e-03 -2.375 -2.375 0.000 77.65 - HCO3- 2.920e-04 2.854e-04 -3.535 -3.545 -0.010 23.81 - CO3-2 7.845e-11 7.159e-11 -10.105 -10.145 -0.040 -8.64 -H(0) 1.525e-29 - H2 7.627e-30 7.628e-30 -29.118 -29.118 0.000 28.56 -O(0) 2.989e-15 - O2 1.494e-15 1.494e-15 -14.826 -14.826 0.000 33.82 + OH- 1.542e-06 1.539e-06 -5.812 -5.813 -0.001 -12.11 + H+ 1.540e-06 1.537e-06 -5.812 -5.813 -0.001 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 19.65 +H(0) 5.655e-25 + H2 2.828e-25 2.828e-25 -24.549 -24.549 0.000 28.56 +O(0) 2.751e-15 + O2 1.376e-15 1.376e-15 -14.862 -14.862 0.000 35.91 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(373 K, 23 atm) + Phase SI** log IAP log K(423 K, 5 atm) - CH4(g) -84.96 -87.98 -3.02 CH4 - CO2(g) 1.32 -0.67 -1.99 CO2 Pressure 22.3 atm, phi 0.939 - H2(g) -26.01 -29.12 -3.11 H2 - H2O(g) -0.00 -0.00 -0.00 H2O Pressure 1.1 atm, phi 0.877 - O2(g) -11.70 -14.83 -3.13 O2 + H2(g) -21.57 -24.55 -2.98 H2 + H2O(g) 0.66 -0.00 -0.66 H2O Pressure 4.7 atm, phi 0.971 + O2(g) -11.82 -14.86 -3.04 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Reaction step 3. +Reaction step 2. Using solution 1. Using gas phase 1. -Using temperature 4. +Using temperature 5. Using reaction 1. Reaction 1. @@ -8441,83 +11787,83 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 44.15 atmospheres (Peng-Robinson calculation) +Total pressure: 30.98 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 6.08e-01 liters/mole - P * Vm / RT: 0.87719 (Compressibility Factor Z) + Molar volume: 1.05e+00 liters/mole + P * Vm / RT: 0.93531 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.63 4.285e+01 0.888 7.783e-01 1.595e+00 8.171e-01 -H2O(g) 0.11 1.294e+00 0.779 3.984e-02 4.816e-02 8.320e-03 +CO2(g) 1.41 2.567e+01 0.952 0.000e+00 7.904e-01 7.904e-01 +H2O(g) 0.73 5.310e+00 0.870 1.395e-01 1.635e-01 2.395e-02 -----------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 4.049e-01 4.046e-01 - -----------------------------Description of solution---------------------------- - - pH = 3.416 Charge balance - pe = 2.060 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 269 - Density (g/cm³) = 0.96303 - Volume (L) = 1.05598 - Viscosity (mPa s) = 0.28529 - Activity of water = 0.993 - Ionic strength (mol/kgw) = 3.941e-04 - Mass of water (kg) = 9.991e-01 - Total alkalinity (eq/kg) = 1.217e-09 - Total CO2 (mol/kg) = 4.049e-01 - Temperature (°C) = 100.00 - Pressure (atm) = 44.15 + + Elements Molality Moles + + C 2.102e-01 2.096e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.727 Charge balance + pe = 1.888 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 157 + Density (g/cm³) = 0.91912 + Volume (L) = 1.09483 + Viscosity (mPa s) = 0.18399 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.914e-04 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 2.102e-01 + Temperature (°C) = 150.00 + Pressure (atm) = 30.98 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 33 - Total H = 1.109161e+02 - Total O = 5.626718e+01 + Iterations = 32 + Total H = 1.106854e+02 + Total O = 5.576192e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 3.941e-04 3.841e-04 -3.404 -3.416 -0.011 0.00 - OH- 1.589e-09 1.547e-09 -8.799 -8.810 -0.012 -6.11 - H2O 5.551e+01 9.933e-01 1.744 -0.003 0.000 18.76 -C(-4) 1.776e-29 - CH4 1.776e-29 1.776e-29 -28.751 -28.751 0.000 41.01 -C(4) 4.049e-01 - CO2 3.780e-01 3.780e-01 -0.423 -0.422 0.000 38.77 - (CO2)2 1.326e-02 1.326e-02 -1.877 -1.877 0.000 77.53 - HCO3- 3.941e-04 3.838e-04 -3.404 -3.416 -0.011 23.93 - CO3-2 8.130e-11 7.316e-11 -10.090 -10.136 -0.046 -8.35 -H(0) 8.372e-15 - H2 4.186e-15 4.186e-15 -14.378 -14.378 0.000 28.55 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -44.323 -44.323 0.000 33.76 + H+ 1.914e-04 1.874e-04 -3.718 -3.727 -0.009 0.00 + OH- 1.316e-08 1.288e-08 -7.881 -7.890 -0.009 -12.11 + H2O 5.551e+01 9.965e-01 1.744 -0.002 0.000 19.61 +C(-4) 1.161e-35 + CH4 1.161e-35 1.161e-35 -34.935 -34.935 0.000 46.77 +C(4) 2.102e-01 + CO2 1.989e-01 1.990e-01 -0.701 -0.701 0.000 44.58 + (CO2)2 5.541e-03 5.541e-03 -2.256 -2.256 0.000 89.15 + HCO3- 1.914e-04 1.873e-04 -3.718 -3.727 -0.009 17.09 + CO3-2 4.629e-11 4.250e-11 -10.335 -10.372 -0.037 -24.46 +H(0) 3.385e-15 + H2 1.693e-15 1.693e-15 -14.771 -14.771 0.000 28.55 +O(0) 7.320e-35 + O2 3.660e-35 3.660e-35 -34.436 -34.436 0.000 35.79 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(373 K, 44 atm) + Phase SI** log IAP log K(423 K, 31 atm) - CH4(g) -25.72 -28.75 -3.03 CH4 - CO2(g) 1.58 -0.42 -2.00 CO2 Pressure 42.9 atm, phi 0.888 - H2(g) -11.26 -14.38 -3.12 H2 - H2O(g) 0.00 -0.00 -0.01 H2O Pressure 1.3 atm, phi 0.779 - O2(g) -41.19 -44.32 -3.14 O2 + CH4(g) -32.02 -34.94 -2.91 CH4 + CO2(g) 1.39 -0.70 -2.09 CO2 Pressure 25.7 atm, phi 0.952 + H2(g) -11.78 -14.77 -2.99 H2 + H2O(g) 0.66 -0.00 -0.67 H2O Pressure 5.3 atm, phi 0.870 + O2(g) -31.38 -34.44 -3.05 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Reaction step 4. +Reaction step 3. Using solution 1. Using gas phase 1. -Using temperature 4. +Using temperature 5. Using reaction 1. Reaction 1. @@ -8536,83 +11882,83 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 63.31 atmospheres (Peng-Robinson calculation) +Total pressure: 55.85 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 3.99e-01 liters/mole - P * Vm / RT: 0.82548 (Compressibility Factor Z) + Molar volume: 5.57e-01 liters/mole + P * Vm / RT: 0.89570 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.79 6.185e+01 0.844 1.595e+00 2.447e+00 8.514e-01 -H2O(g) 0.17 1.465e+00 0.695 4.816e-02 5.795e-02 9.787e-03 +CO2(g) 1.70 4.992e+01 0.913 7.904e-01 1.605e+00 8.147e-01 +H2O(g) 0.77 5.925e+00 0.788 1.635e-01 1.905e-01 2.700e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.538e-01 5.532e-01 + C 3.962e-01 3.949e-01 ----------------------------Description of solution---------------------------- - pH = 3.348 Charge balance - pe = 9.623 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 310 - Density (g/cm³) = 0.96489 - Volume (L) = 1.06054 - Viscosity (mPa s) = 0.28658 - Activity of water = 0.991 - Ionic strength (mol/kgw) = 4.610e-04 - Mass of water (kg) = 9.989e-01 - Total alkalinity (eq/kg) = 1.218e-09 - Total CO2 (mol/kg) = 5.538e-01 - Temperature (°C) = 100.00 - Pressure (atm) = 63.31 - Electrical balance (eq) = -1.216e-09 + pH = 3.592 Charge balance + pe = 1.691 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 211 + Density (g/cm³) = 0.92109 + Volume (L) = 1.10082 + Viscosity (mPa s) = 0.18503 + Activity of water = 0.994 + Ionic strength (mol/kgw) = 2.622e-04 + Mass of water (kg) = 9.966e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 3.962e-01 + Temperature (°C) = 150.00 + Pressure (atm) = 55.85 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 - Total H = 1.108965e+02 - Total O = 5.655464e+01 + Iterations = 30 + Total H = 1.106314e+02 + Total O = 5.610546e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 4.610e-04 4.484e-04 -3.336 -3.348 -0.012 0.00 - OH- 1.382e-09 1.343e-09 -8.859 -8.872 -0.013 -6.19 - H2O 5.551e+01 9.910e-01 1.744 -0.004 0.000 18.74 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -88.598 -88.598 0.000 40.98 -C(4) 5.538e-01 - CO2 5.058e-01 5.059e-01 -0.296 -0.296 0.000 38.71 - (CO2)2 2.375e-02 2.375e-02 -1.624 -1.624 0.000 77.42 - HCO3- 4.610e-04 4.481e-04 -3.336 -3.349 -0.012 24.05 - CO3-2 8.360e-11 7.462e-11 -10.078 -10.127 -0.049 -8.10 -H(0) 8.388e-30 - H2 4.194e-30 4.195e-30 -29.377 -29.377 0.000 28.54 -O(0) 9.122e-15 - O2 4.561e-15 4.562e-15 -14.341 -14.341 0.000 33.69 + H+ 2.622e-04 2.559e-04 -3.581 -3.592 -0.011 0.00 + OH- 9.869e-09 9.625e-09 -8.006 -8.017 -0.011 -12.16 + H2O 5.551e+01 9.936e-01 1.744 -0.003 0.000 19.58 +C(-4) 9.231e-33 + CH4 9.231e-33 9.231e-33 -32.035 -32.035 0.000 46.64 +C(4) 3.962e-01 + CO2 3.597e-01 3.598e-01 -0.444 -0.444 0.000 44.40 + (CO2)2 1.812e-02 1.812e-02 -1.742 -1.742 0.000 88.80 + HCO3- 2.621e-04 2.557e-04 -3.581 -3.592 -0.011 17.38 + CO3-2 4.832e-11 4.375e-11 -10.316 -10.359 -0.043 -23.81 +H(0) 1.528e-14 + H2 7.639e-15 7.640e-15 -14.117 -14.117 0.000 28.53 +O(0) 3.438e-36 + O2 1.719e-36 1.719e-36 -35.765 -35.765 0.000 35.67 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(373 K, 63 atm) + Phase SI** log IAP log K(423 K, 56 atm) - CH4(g) -85.56 -88.60 -3.04 CH4 - CO2(g) 1.72 -0.30 -2.01 CO2 Pressure 61.8 atm, phi 0.844 - H2(g) -26.25 -29.38 -3.13 H2 - H2O(g) 0.01 -0.00 -0.01 H2O Pressure 1.5 atm, phi 0.695 - O2(g) -11.20 -14.34 -3.14 O2 + CH4(g) -29.11 -32.03 -2.93 CH4 + CO2(g) 1.66 -0.44 -2.10 CO2 Pressure 49.9 atm, phi 0.913 + H2(g) -11.12 -14.12 -3.00 H2 + H2O(g) 0.67 -0.00 -0.67 H2O Pressure 5.9 atm, phi 0.788 + O2(g) -32.70 -35.76 -3.06 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Reaction step 5. +Reaction step 4. Using solution 1. Using gas phase 1. -Using temperature 4. +Using temperature 5. Using reaction 1. Reaction 1. @@ -8631,83 +11977,83 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 81.00 atmospheres (Peng-Robinson calculation) +Total pressure: 79.56 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 2.94e-01 liters/mole - P * Vm / RT: 0.77892 (Compressibility Factor Z) + Molar volume: 3.75e-01 liters/mole + P * Vm / RT: 0.86026 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.90 7.935e+01 0.805 2.447e+00 3.327e+00 8.800e-01 -H2O(g) 0.22 1.653e+00 0.621 5.795e-02 6.931e-02 1.136e-02 +CO2(g) 1.86 7.297e+01 0.880 1.605e+00 2.443e+00 8.376e-01 +H2O(g) 0.82 6.593e+00 0.716 1.905e-01 2.207e-01 3.020e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 6.740e-01 6.732e-01 + C 5.595e-01 5.572e-01 ----------------------------Description of solution---------------------------- - pH = 3.306 Charge balance - pe = 9.528 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 338 - Density (g/cm³) = 0.96649 - Volume (L) = 1.06404 - Viscosity (mPa s) = 0.28766 - Activity of water = 0.989 - Ionic strength (mol/kgw) = 5.093e-04 - Mass of water (kg) = 9.987e-01 - Total alkalinity (eq/kg) = 1.218e-09 - Total CO2 (mol/kg) = 6.740e-01 - Temperature (°C) = 100.00 - Pressure (atm) = 81.00 - Electrical balance (eq) = -1.216e-09 + pH = 3.518 Charge balance + pe = 1.836 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 248 + Density (g/cm³) = 0.92293 + Volume (L) = 1.10577 + Viscosity (mPa s) = 0.18596 + Activity of water = 0.991 + Ionic strength (mol/kgw) = 3.114e-04 + Mass of water (kg) = 9.960e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 5.595e-01 + Temperature (°C) = 150.00 + Pressure (atm) = 79.56 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 - Total H = 1.108738e+02 - Total O = 5.678324e+01 + Iterations = 30 + Total H = 1.105710e+02 + Total O = 5.640001e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 5.093e-04 4.948e-04 -3.293 -3.306 -0.013 0.00 - OH- 1.271e-09 1.233e-09 -8.896 -8.909 -0.013 -6.27 - H2O 5.551e+01 9.891e-01 1.744 -0.005 0.000 18.72 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -87.422 -87.422 0.000 40.96 -C(4) 6.740e-01 - CO2 6.055e-01 6.055e-01 -0.218 -0.218 0.000 38.66 - (CO2)2 3.402e-02 3.403e-02 -1.468 -1.468 0.000 77.32 - HCO3- 5.093e-04 4.944e-04 -3.293 -3.306 -0.013 24.15 - CO3-2 8.560e-11 7.599e-11 -10.068 -10.119 -0.052 -7.87 -H(0) 1.560e-29 - H2 7.802e-30 7.803e-30 -29.108 -29.108 0.000 28.53 -O(0) 2.547e-15 - O2 1.274e-15 1.274e-15 -14.895 -14.895 0.000 33.64 + H+ 3.114e-04 3.033e-04 -3.507 -3.518 -0.011 0.00 + OH- 8.504e-09 8.275e-09 -8.070 -8.082 -0.012 -12.20 + H2O 5.551e+01 9.911e-01 1.744 -0.004 0.000 19.56 +C(-4) 3.349e-33 + CH4 3.349e-33 3.349e-33 -32.475 -32.475 0.000 46.52 +C(4) 5.595e-01 + CO2 4.915e-01 4.915e-01 -0.308 -0.308 0.000 44.24 + (CO2)2 3.382e-02 3.382e-02 -1.471 -1.471 0.000 88.47 + HCO3- 3.114e-04 3.032e-04 -3.507 -3.518 -0.012 17.65 + CO3-2 5.008e-11 4.496e-11 -10.300 -10.347 -0.047 -23.21 +H(0) 1.082e-14 + H2 5.409e-15 5.410e-15 -14.267 -14.267 0.000 28.52 +O(0) 6.578e-36 + O2 3.289e-36 3.289e-36 -35.483 -35.483 0.000 35.57 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(373 K, 81 atm) + Phase SI** log IAP log K(423 K, 80 atm) - CH4(g) -84.37 -87.42 -3.05 CH4 - CO2(g) 1.81 -0.22 -2.02 CO2 Pressure 79.3 atm, phi 0.805 - H2(g) -25.97 -29.11 -3.13 H2 - H2O(g) 0.01 -0.00 -0.02 H2O Pressure 1.7 atm, phi 0.621 - O2(g) -11.74 -14.89 -3.15 O2 + CH4(g) -29.53 -32.48 -2.94 CH4 + CO2(g) 1.81 -0.31 -2.12 CO2 Pressure 73.0 atm, phi 0.880 + H2(g) -11.26 -14.27 -3.01 H2 + H2O(g) 0.67 -0.00 -0.68 H2O Pressure 6.6 atm, phi 0.716 + O2(g) -32.41 -35.48 -3.07 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Reaction step 6. +Reaction step 5. Using solution 1. Using gas phase 1. -Using temperature 4. +Using temperature 5. Using reaction 1. Reaction 1. @@ -8726,83 +12072,83 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 97.41 atmospheres (Peng-Robinson calculation) +Total pressure: 102.37 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 2.32e-01 liters/mole - P * Vm / RT: 0.73772 (Compressibility Factor Z) + Molar volume: 2.81e-01 liters/mole + P * Vm / RT: 0.82934 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.98 9.555e+01 0.771 3.327e+00 4.230e+00 9.029e-01 -H2O(g) 0.27 1.859e+00 0.557 6.931e-02 8.231e-02 1.301e-02 +CO2(g) 1.98 9.505e+01 0.850 2.443e+00 3.301e+00 8.578e-01 +H2O(g) 0.86 7.320e+00 0.652 2.207e-01 2.542e-01 3.349e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 7.714e-01 7.703e-01 + C 7.026e-01 6.994e-01 ----------------------------Description of solution---------------------------- - pH = 3.276 Charge balance - pe = 2.016 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 359 - Density (g/cm³) = 0.96788 - Volume (L) = 1.06668 - Viscosity (mPa s) = 0.28859 - Activity of water = 0.988 - Ionic strength (mol/kgw) = 5.462e-04 - Mass of water (kg) = 9.985e-01 - Total alkalinity (eq/kg) = 1.218e-09 - Total CO2 (mol/kg) = 7.714e-01 - Temperature (°C) = 100.00 - Pressure (atm) = 97.41 - Electrical balance (eq) = -1.216e-09 + pH = 3.469 Charge balance + pe = 6.992 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 275 + Density (g/cm³) = 0.92467 + Volume (L) = 1.10980 + Viscosity (mPa s) = 0.18681 + Activity of water = 0.989 + Ionic strength (mol/kgw) = 3.496e-04 + Mass of water (kg) = 9.954e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 7.026e-01 + Temperature (°C) = 150.00 + Pressure (atm) = 102.37 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 - Total H = 1.108478e+02 - Total O = 5.696443e+01 + Iterations = 34 + Total H = 1.105041e+02 + Total O = 5.665087e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 5.462e-04 5.301e-04 -3.263 -3.276 -0.013 0.00 - OH- 1.202e-09 1.165e-09 -8.920 -8.934 -0.014 -6.33 - H2O 5.551e+01 9.876e-01 1.744 -0.005 0.000 18.71 -C(-4) 8.959e-28 - CH4 8.959e-28 8.960e-28 -27.048 -27.048 0.000 40.94 -C(4) 7.714e-01 - CO2 6.840e-01 6.841e-01 -0.165 -0.165 0.000 38.62 - (CO2)2 4.343e-02 4.343e-02 -1.362 -1.362 0.000 77.23 - HCO3- 5.462e-04 5.296e-04 -3.263 -3.276 -0.013 24.24 - CO3-2 8.739e-11 7.727e-11 -10.059 -10.112 -0.053 -7.66 -H(0) 1.857e-14 - H2 9.286e-15 9.287e-15 -14.032 -14.032 0.000 28.52 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.060 -45.060 0.000 33.58 + H+ 3.496e-04 3.400e-04 -3.456 -3.469 -0.012 0.00 + OH- 7.742e-09 7.522e-09 -8.111 -8.124 -0.012 -12.24 + H2O 5.551e+01 9.889e-01 1.744 -0.005 0.000 19.53 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -73.252 -73.252 0.000 46.41 +C(4) 7.026e-01 + CO2 6.011e-01 6.012e-01 -0.221 -0.221 0.000 44.08 + (CO2)2 5.059e-02 5.059e-02 -1.296 -1.296 0.000 88.16 + HCO3- 3.496e-04 3.398e-04 -3.456 -3.469 -0.012 17.90 + CO3-2 5.169e-11 4.614e-11 -10.287 -10.336 -0.049 -22.66 +H(0) 6.493e-25 + H2 3.247e-25 3.247e-25 -24.489 -24.489 0.000 28.51 +O(0) 1.756e-15 + O2 8.778e-16 8.778e-16 -15.057 -15.057 0.000 35.47 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(373 K, 97 atm) + Phase SI** log IAP log K(423 K, 102 atm) - CH4(g) -23.99 -27.05 -3.06 CH4 - CO2(g) 1.87 -0.16 -2.03 CO2 Pressure 95.5 atm, phi 0.771 - H2(g) -10.89 -14.03 -3.14 H2 - H2O(g) 0.02 -0.01 -0.02 H2O Pressure 1.9 atm, phi 0.557 - O2(g) -41.90 -45.06 -3.16 O2 + CH4(g) -70.30 -73.25 -2.95 CH4 + CO2(g) 1.91 -0.22 -2.13 CO2 Pressure 95.0 atm, phi 0.850 + H2(g) -21.47 -24.49 -3.02 H2 + H2O(g) 0.68 -0.00 -0.68 H2O Pressure 7.3 atm, phi 0.652 + O2(g) -11.97 -15.06 -3.08 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Reaction step 7. +Reaction step 6. Using solution 1. Using gas phase 1. -Using temperature 4. +Using temperature 5. Using reaction 1. Reaction 1. @@ -8821,83 +12167,83 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 112.79 atmospheres (Peng-Robinson calculation) +Total pressure: 124.54 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 1.91e-01 liters/mole - P * Vm / RT: 0.70196 (Compressibility Factor Z) + Molar volume: 2.24e-01 liters/mole + P * Vm / RT: 0.80302 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.04 1.107e+02 0.741 4.230e+00 5.150e+00 9.205e-01 -H2O(g) 0.32 2.085e+00 0.501 8.231e-02 9.701e-02 1.470e-02 +CO2(g) 2.07 1.164e+02 0.823 3.301e+00 4.175e+00 8.749e-01 +H2O(g) 0.91 8.113e+00 0.594 2.542e-01 2.910e-01 3.678e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 8.512e-01 8.497e-01 + C 8.289e-01 8.246e-01 ----------------------------Description of solution---------------------------- - pH = 3.253 Charge balance - pe = 1.941 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 375 - Density (g/cm³) = 0.96910 - Volume (L) = 1.06867 - Viscosity (mPa s) = 0.28940 - Activity of water = 0.986 - Ionic strength (mol/kgw) = 5.755e-04 - Mass of water (kg) = 9.982e-01 - Total alkalinity (eq/kg) = 1.218e-09 - Total CO2 (mol/kg) = 8.512e-01 - Temperature (°C) = 100.00 - Pressure (atm) = 112.79 - Electrical balance (eq) = -1.216e-09 + pH = 3.432 Charge balance + pe = 7.038 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 296 + Density (g/cm³) = 0.92633 + Volume (L) = 1.11305 + Viscosity (mPa s) = 0.18760 + Activity of water = 0.987 + Ionic strength (mol/kgw) = 3.809e-04 + Mass of water (kg) = 9.948e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 8.289e-01 + Temperature (°C) = 150.00 + Pressure (atm) = 124.54 + Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.108184e+02 - Total O = 5.710870e+01 + Iterations = 31 + Total H = 1.104305e+02 + Total O = 5.686437e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 5.755e-04 5.581e-04 -3.240 -3.253 -0.013 0.00 - OH- 1.155e-09 1.119e-09 -8.937 -8.951 -0.014 -6.40 - H2O 5.551e+01 9.864e-01 1.744 -0.006 0.000 18.70 -C(-4) 5.827e-27 - CH4 5.827e-27 5.827e-27 -26.235 -26.235 0.000 40.93 -C(4) 8.512e-01 - CO2 7.471e-01 7.471e-01 -0.127 -0.127 0.000 38.57 - (CO2)2 5.180e-02 5.181e-02 -1.286 -1.286 0.000 77.15 - HCO3- 5.755e-04 5.576e-04 -3.240 -3.254 -0.014 24.33 - CO3-2 8.902e-11 7.849e-11 -10.050 -10.105 -0.055 -7.47 -H(0) 2.872e-14 - H2 1.436e-14 1.436e-14 -13.843 -13.843 0.000 28.52 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.451 -45.451 0.000 33.54 + H+ 3.809e-04 3.700e-04 -3.419 -3.432 -0.013 0.00 + OH- 7.255e-09 7.041e-09 -8.139 -8.152 -0.013 -12.28 + H2O 5.551e+01 9.870e-01 1.744 -0.006 0.000 19.50 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -73.270 -73.270 0.000 46.30 +C(4) 8.289e-01 + CO2 6.938e-01 6.938e-01 -0.159 -0.159 0.000 43.93 + (CO2)2 6.738e-02 6.739e-02 -1.171 -1.171 0.000 87.87 + HCO3- 3.808e-04 3.698e-04 -3.419 -3.432 -0.013 18.14 + CO3-2 5.323e-11 4.730e-11 -10.274 -10.325 -0.051 -22.13 +H(0) 6.122e-25 + H2 3.061e-25 3.061e-25 -24.514 -24.514 0.000 28.50 +O(0) 1.902e-15 + O2 9.509e-16 9.510e-16 -15.022 -15.022 0.000 35.37 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(373 K, 113 atm) + Phase SI** log IAP log K(423 K, 125 atm) - CH4(g) -23.17 -26.23 -3.07 CH4 - CO2(g) 1.91 -0.13 -2.04 CO2 Pressure 110.7 atm, phi 0.741 - H2(g) -10.70 -13.84 -3.15 H2 - H2O(g) 0.02 -0.01 -0.02 H2O Pressure 2.1 atm, phi 0.501 - O2(g) -42.28 -45.45 -3.17 O2 + CH4(g) -70.30 -73.27 -2.97 CH4 + CO2(g) 1.98 -0.16 -2.14 CO2 Pressure 116.4 atm, phi 0.823 + H2(g) -21.49 -24.51 -3.02 H2 + H2O(g) 0.68 -0.01 -0.69 H2O Pressure 8.1 atm, phi 0.594 + O2(g) -11.93 -15.02 -3.09 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Reaction step 8. +Reaction step 7. Using solution 1. Using gas phase 1. -Using temperature 4. +Using temperature 5. Using reaction 1. Reaction 1. @@ -8916,83 +12262,83 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 127.46 atmospheres (Peng-Robinson calculation) +Total pressure: 146.37 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 1.61e-01 liters/mole - P * Vm / RT: 0.67165 (Compressibility Factor Z) + Molar volume: 1.85e-01 liters/mole + P * Vm / RT: 0.78132 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.10 1.251e+02 0.714 5.150e+00 6.084e+00 9.337e-01 -H2O(g) 0.37 2.333e+00 0.451 9.701e-02 1.134e-01 1.641e-02 +CO2(g) 2.14 1.374e+02 0.799 4.175e+00 5.064e+00 8.887e-01 +H2O(g) 0.95 8.979e+00 0.543 2.910e-01 3.310e-01 4.000e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 9.180e-01 9.161e-01 + C 9.415e-01 9.358e-01 ----------------------------Description of solution---------------------------- - - pH = 3.236 Charge balance - pe = 1.889 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 388 - Density (g/cm³) = 0.97021 - Volume (L) = 1.07015 - Viscosity (mPa s) = 0.29013 - Activity of water = 0.985 - Ionic strength (mol/kgw) = 5.997e-04 - Mass of water (kg) = 9.979e-01 - Total alkalinity (eq/kg) = 1.219e-09 - Total CO2 (mol/kg) = 9.180e-01 - Temperature (°C) = 100.00 - Pressure (atm) = 127.46 - Electrical balance (eq) = -1.216e-09 + + pH = 3.403 Charge balance + pe = 7.221 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 314 + Density (g/cm³) = 0.92793 + Volume (L) = 1.11563 + Viscosity (mPa s) = 0.18836 + Activity of water = 0.985 + Ionic strength (mol/kgw) = 4.076e-04 + Mass of water (kg) = 9.940e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 9.415e-01 + Temperature (°C) = 150.00 + Pressure (atm) = 146.37 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.107856e+02 - Total O = 5.722497e+01 + Iterations = 31 + Total H = 1.103505e+02 + Total O = 5.704694e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 5.997e-04 5.813e-04 -3.222 -3.236 -0.014 0.00 - OH- 1.122e-09 1.086e-09 -8.950 -8.964 -0.014 -6.46 - H2O 5.551e+01 9.854e-01 1.744 -0.006 0.000 18.68 -C(-4) 2.189e-26 - CH4 2.189e-26 2.190e-26 -25.660 -25.660 0.000 40.91 -C(4) 9.180e-01 - CO2 7.989e-01 7.990e-01 -0.098 -0.097 0.000 38.53 - (CO2)2 5.924e-02 5.925e-02 -1.227 -1.227 0.000 77.07 - HCO3- 5.997e-04 5.807e-04 -3.222 -3.236 -0.014 24.41 - CO3-2 9.057e-11 7.966e-11 -10.043 -10.099 -0.056 -7.29 -H(0) 3.896e-14 - H2 1.948e-14 1.948e-14 -13.710 -13.710 0.000 28.51 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.728 -45.728 0.000 33.49 + H+ 4.076e-04 3.957e-04 -3.390 -3.403 -0.013 0.00 + OH- 6.917e-09 6.707e-09 -8.160 -8.173 -0.013 -12.33 + H2O 5.551e+01 9.854e-01 1.744 -0.006 0.000 19.48 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -74.466 -74.466 0.000 46.20 +C(4) 9.415e-01 + CO2 7.735e-01 7.736e-01 -0.112 -0.111 0.000 43.79 + (CO2)2 8.376e-02 8.377e-02 -1.077 -1.077 0.000 87.58 + HCO3- 4.076e-04 3.954e-04 -3.390 -3.403 -0.013 18.38 + CO3-2 5.474e-11 4.846e-11 -10.262 -10.315 -0.053 -21.62 +H(0) 2.957e-25 + H2 1.478e-25 1.478e-25 -24.830 -24.830 0.000 28.49 +O(0) 7.861e-15 + O2 3.931e-15 3.931e-15 -14.406 -14.405 0.000 35.28 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(373 K, 127 atm) + Phase SI** log IAP log K(423 K, 146 atm) - CH4(g) -22.58 -25.66 -3.08 CH4 - CO2(g) 1.95 -0.10 -2.05 CO2 Pressure 125.1 atm, phi 0.714 - H2(g) -10.56 -13.71 -3.15 H2 - H2O(g) 0.02 -0.01 -0.03 H2O Pressure 2.3 atm, phi 0.451 - O2(g) -42.55 -45.73 -3.17 O2 + CH4(g) -71.49 -74.47 -2.98 CH4 + CO2(g) 2.04 -0.11 -2.15 CO2 Pressure 137.4 atm, phi 0.799 + H2(g) -21.80 -24.83 -3.03 H2 + H2O(g) 0.69 -0.01 -0.69 H2O Pressure 9.0 atm, phi 0.543 + O2(g) -11.30 -14.41 -3.10 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Reaction step 9. +Reaction step 8. Using solution 1. Using gas phase 1. -Using temperature 4. +Using temperature 5. Using reaction 1. Reaction 1. @@ -9011,83 +12357,83 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 141.77 atmospheres (Peng-Robinson calculation) +Total pressure: 168.19 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 1.40e-01 liters/mole - P * Vm / RT: 0.64676 (Compressibility Factor Z) + Molar volume: 1.58e-01 liters/mole + P * Vm / RT: 0.76424 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.14 1.392e+02 0.689 6.084e+00 7.027e+00 9.432e-01 -H2O(g) 0.42 2.605e+00 0.407 1.134e-01 1.315e-01 1.811e-02 +CO2(g) 2.20 1.583e+02 0.777 5.064e+00 5.964e+00 8.996e-01 +H2O(g) 1.00 9.926e+00 0.496 3.310e-01 3.740e-01 4.308e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 9.752e-01 9.729e-01 + C 1.043e+00 1.036e+00 ----------------------------Description of solution---------------------------- - pH = 3.221 Charge balance - pe = 1.824 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 399 - Density (g/cm³) = 0.97124 - Volume (L) = 1.07126 - Viscosity (mPa s) = 0.29080 - Activity of water = 0.985 - Ionic strength (mol/kgw) = 6.205e-04 - Mass of water (kg) = 9.976e-01 - Total alkalinity (eq/kg) = 1.219e-09 - Total CO2 (mol/kg) = 9.752e-01 - Temperature (°C) = 100.00 - Pressure (atm) = 141.77 - Electrical balance (eq) = -1.216e-09 + pH = 3.378 Charge balance + pe = 7.289 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 329 + Density (g/cm³) = 0.92950 + Volume (L) = 1.11766 + Viscosity (mPa s) = 0.18910 + Activity of water = 0.984 + Ionic strength (mol/kgw) = 4.313e-04 + Mass of water (kg) = 9.933e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.043e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 168.19 + Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.107494e+02 - Total O = 5.732053e+01 + Iterations = 31 + Total H = 1.102643e+02 + Total O = 5.720459e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.205e-04 6.012e-04 -3.207 -3.221 -0.014 0.00 - OH- 1.098e-09 1.062e-09 -8.959 -8.974 -0.014 -6.51 - H2O 5.551e+01 9.845e-01 1.744 -0.007 0.000 18.67 -C(-4) 9.904e-26 - CH4 9.904e-26 9.905e-26 -25.004 -25.004 0.000 40.89 -C(4) 9.752e-01 - CO2 8.428e-01 8.429e-01 -0.074 -0.074 0.000 38.49 - (CO2)2 6.592e-02 6.593e-02 -1.181 -1.181 0.000 76.99 - HCO3- 6.205e-04 6.006e-04 -3.207 -3.221 -0.014 24.49 - CO3-2 9.206e-11 8.081e-11 -10.036 -10.093 -0.057 -7.11 -H(0) 5.556e-14 - H2 2.778e-14 2.778e-14 -13.556 -13.556 0.000 28.50 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.048 -46.048 0.000 33.45 + H+ 4.313e-04 4.184e-04 -3.365 -3.378 -0.013 0.00 + OH- 6.670e-09 6.462e-09 -8.176 -8.190 -0.014 -12.37 + H2O 5.551e+01 9.840e-01 1.744 -0.007 0.000 19.45 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -74.791 -74.791 0.000 46.09 +C(4) 1.043e+00 + CO2 8.436e-01 8.436e-01 -0.074 -0.074 0.000 43.65 + (CO2)2 9.962e-02 9.963e-02 -1.002 -1.002 0.000 87.31 + HCO3- 4.313e-04 4.180e-04 -3.365 -3.379 -0.014 18.60 + CO3-2 5.623e-11 4.962e-11 -10.250 -10.304 -0.054 -21.12 +H(0) 2.370e-25 + H2 1.185e-25 1.185e-25 -24.926 -24.926 0.000 28.48 +O(0) 1.180e-14 + O2 5.899e-15 5.900e-15 -14.229 -14.229 0.000 35.18 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(373 K, 142 atm) + Phase SI** log IAP log K(423 K, 168 atm) - CH4(g) -21.92 -25.00 -3.09 CH4 - CO2(g) 1.98 -0.07 -2.06 CO2 Pressure 139.2 atm, phi 0.689 - H2(g) -10.40 -13.56 -3.16 H2 - H2O(g) 0.03 -0.01 -0.03 H2O Pressure 2.6 atm, phi 0.407 - O2(g) -42.87 -46.05 -3.18 O2 + CH4(g) -71.80 -74.79 -2.99 CH4 + CO2(g) 2.09 -0.07 -2.16 CO2 Pressure 158.3 atm, phi 0.777 + H2(g) -21.89 -24.93 -3.04 H2 + H2O(g) 0.69 -0.01 -0.70 H2O Pressure 9.9 atm, phi 0.496 + O2(g) -11.12 -14.23 -3.11 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Reaction step 10. +Reaction step 9. Using solution 1. Using gas phase 1. -Using temperature 4. +Using temperature 5. Using reaction 1. Reaction 1. @@ -9106,83 +12452,83 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 156.12 atmospheres (Peng-Robinson calculation) +Total pressure: 190.35 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 1.23e-01 liters/mole - P * Vm / RT: 0.62725 (Compressibility Factor Z) + Molar volume: 1.37e-01 liters/mole + P * Vm / RT: 0.75179 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.19 1.532e+02 0.666 7.027e+00 7.977e+00 9.498e-01 -H2O(g) 0.46 2.906e+00 0.368 1.315e-01 1.513e-01 1.977e-02 +CO2(g) 2.25 1.794e+02 0.757 5.964e+00 6.872e+00 9.080e-01 +H2O(g) 1.04 1.096e+01 0.454 3.740e-01 4.200e-01 4.597e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.026e+00 1.023e+00 + C 1.137e+00 1.128e+00 ----------------------------Description of solution---------------------------- - pH = 3.208 Charge balance - pe = 1.845 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 409 - Density (g/cm³) = 0.97222 - Volume (L) = 1.07208 - Viscosity (mPa s) = 0.29143 - Activity of water = 0.984 - Ionic strength (mol/kgw) = 6.392e-04 - Mass of water (kg) = 9.973e-01 - Total alkalinity (eq/kg) = 1.219e-09 - Total CO2 (mol/kg) = 1.026e+00 - Temperature (°C) = 100.00 - Pressure (atm) = 156.12 - Electrical balance (eq) = -1.216e-09 + pH = 3.357 Charge balance + pe = 7.298 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 343 + Density (g/cm³) = 0.93106 + Volume (L) = 1.11925 + Viscosity (mPa s) = 0.18984 + Activity of water = 0.983 + Ionic strength (mol/kgw) = 4.530e-04 + Mass of water (kg) = 9.924e-01 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 1.137e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 190.35 + Electrical balance (eq) = -1.206e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.107098e+02 - Total O = 5.740115e+01 + Iterations = 32 + Total H = 1.101724e+02 + Total O = 5.734268e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.392e-04 6.190e-04 -3.194 -3.208 -0.014 0.00 - OH- 1.079e-09 1.043e-09 -8.967 -8.982 -0.015 -6.57 - H2O 5.551e+01 9.838e-01 1.744 -0.007 0.000 18.66 -C(-4) 8.725e-26 - CH4 8.725e-26 8.726e-26 -25.059 -25.059 0.000 40.88 -C(4) 1.026e+00 - CO2 8.812e-01 8.812e-01 -0.055 -0.055 0.000 38.46 - (CO2)2 7.207e-02 7.208e-02 -1.142 -1.142 0.000 76.91 - HCO3- 6.392e-04 6.184e-04 -3.194 -3.209 -0.014 24.57 - CO3-2 9.355e-11 8.197e-11 -10.029 -10.086 -0.057 -6.94 -H(0) 5.275e-14 - H2 2.637e-14 2.638e-14 -13.579 -13.579 0.000 28.50 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.014 -46.014 0.000 33.40 + H+ 4.530e-04 4.391e-04 -3.344 -3.357 -0.014 0.00 + OH- 6.481e-09 6.275e-09 -8.188 -8.202 -0.014 -12.41 + H2O 5.551e+01 9.826e-01 1.744 -0.008 0.000 19.43 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -74.675 -74.675 0.000 45.99 +C(4) 1.137e+00 + CO2 9.064e-01 9.064e-01 -0.043 -0.043 0.000 43.51 + (CO2)2 1.150e-01 1.150e-01 -0.939 -0.939 0.000 87.03 + HCO3- 4.530e-04 4.387e-04 -3.344 -3.358 -0.014 18.83 + CO3-2 5.774e-11 5.082e-11 -10.239 -10.294 -0.055 -20.63 +H(0) 2.459e-25 + H2 1.230e-25 1.230e-25 -24.910 -24.910 0.000 28.47 +O(0) 1.057e-14 + O2 5.283e-15 5.284e-15 -14.277 -14.277 0.000 35.09 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(373 K, 156 atm) + Phase SI** log IAP log K(423 K, 190 atm) - CH4(g) -21.96 -25.06 -3.09 CH4 - CO2(g) 2.01 -0.05 -2.06 CO2 Pressure 153.2 atm, phi 0.666 - H2(g) -10.42 -13.58 -3.16 H2 - H2O(g) 0.03 -0.01 -0.04 H2O Pressure 2.9 atm, phi 0.368 - O2(g) -42.83 -46.01 -3.19 O2 + CH4(g) -71.67 -74.67 -3.00 CH4 + CO2(g) 2.13 -0.04 -2.18 CO2 Pressure 179.4 atm, phi 0.757 + H2(g) -21.86 -24.91 -3.05 H2 + H2O(g) 0.70 -0.01 -0.70 H2O Pressure 11.0 atm, phi 0.454 + O2(g) -11.15 -14.28 -3.12 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Reaction step 11. +Reaction step 10. Using solution 1. Using gas phase 1. -Using temperature 4. +Using temperature 5. Using reaction 1. Reaction 1. @@ -9201,83 +12547,83 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 170.91 atmospheres (Peng-Robinson calculation) +Total pressure: 213.25 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 1.10e-01 liters/mole - P * Vm / RT: 0.61310 (Compressibility Factor Z) + Molar volume: 1.21e-01 liters/mole + P * Vm / RT: 0.74399 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.22 1.677e+02 0.645 7.977e+00 8.931e+00 9.542e-01 -H2O(g) 0.51 3.242e+00 0.332 1.513e-01 1.727e-01 2.137e-02 +CO2(g) 2.30 2.011e+02 0.738 6.872e+00 7.786e+00 9.141e-01 +H2O(g) 1.08 1.211e+01 0.416 4.200e-01 4.686e-01 4.860e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.072e+00 1.069e+00 + C 1.225e+00 1.214e+00 ----------------------------Description of solution---------------------------- - pH = 3.197 Charge balance - pe = 1.796 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 418 - Density (g/cm³) = 0.97320 - Volume (L) = 1.07268 - Viscosity (mPa s) = 0.29207 - Activity of water = 0.983 - Ionic strength (mol/kgw) = 6.566e-04 - Mass of water (kg) = 9.969e-01 - Total alkalinity (eq/kg) = 1.219e-09 - Total CO2 (mol/kg) = 1.072e+00 - Temperature (°C) = 100.00 - Pressure (atm) = 170.91 - Electrical balance (eq) = -1.215e-09 + pH = 3.339 Charge balance + pe = 7.321 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 356 + Density (g/cm³) = 0.93265 + Volume (L) = 1.12046 + Viscosity (mPa s) = 0.19058 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 4.734e-04 + Mass of water (kg) = 9.915e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.225e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 213.25 + Electrical balance (eq) = -1.205e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.106671e+02 - Total O = 5.747138e+01 + Iterations = 36 + Total H = 1.100752e+02 + Total O = 5.746592e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.566e-04 6.356e-04 -3.183 -3.197 -0.014 0.00 - OH- 1.063e-09 1.028e-09 -8.973 -8.988 -0.015 -6.63 - H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.64 -C(-4) 2.742e-25 - CH4 2.742e-25 2.743e-25 -24.562 -24.562 0.000 40.86 -C(4) 1.072e+00 - CO2 9.159e-01 9.160e-01 -0.038 -0.038 0.000 38.42 - (CO2)2 7.786e-02 7.787e-02 -1.109 -1.109 0.000 76.83 - HCO3- 6.566e-04 6.350e-04 -3.183 -3.197 -0.015 24.65 - CO3-2 9.508e-11 8.318e-11 -10.022 -10.080 -0.058 -6.76 -H(0) 6.891e-14 - H2 3.446e-14 3.446e-14 -13.463 -13.463 0.000 28.49 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.258 -46.258 0.000 33.36 + H+ 4.734e-04 4.586e-04 -3.325 -3.339 -0.014 0.00 + OH- 6.334e-09 6.128e-09 -8.198 -8.213 -0.014 -12.45 + H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 19.40 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -74.686 -74.686 0.000 45.89 +C(4) 1.225e+00 + CO2 9.639e-01 9.640e-01 -0.016 -0.016 0.000 43.37 + (CO2)2 1.301e-01 1.301e-01 -0.886 -0.886 0.000 86.75 + HCO3- 4.734e-04 4.582e-04 -3.325 -3.339 -0.014 19.06 + CO3-2 5.931e-11 5.207e-11 -10.227 -10.283 -0.056 -20.12 +H(0) 2.376e-25 + H2 1.188e-25 1.188e-25 -24.925 -24.925 0.000 28.46 +O(0) 1.091e-14 + O2 5.454e-15 5.454e-15 -14.263 -14.263 0.000 35.00 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(373 K, 171 atm) + Phase SI** log IAP log K(423 K, 213 atm) - CH4(g) -21.46 -24.56 -3.10 CH4 - CO2(g) 2.03 -0.04 -2.07 CO2 Pressure 167.7 atm, phi 0.645 - H2(g) -10.29 -13.46 -3.17 H2 - H2O(g) 0.03 -0.01 -0.04 H2O Pressure 3.2 atm, phi 0.332 - O2(g) -43.06 -46.26 -3.20 O2 + CH4(g) -71.67 -74.69 -3.02 CH4 + CO2(g) 2.17 -0.02 -2.19 CO2 Pressure 201.1 atm, phi 0.738 + H2(g) -21.87 -24.93 -3.05 H2 + H2O(g) 0.70 -0.01 -0.71 H2O Pressure 12.1 atm, phi 0.416 + O2(g) -11.13 -14.26 -3.13 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Reaction step 12. +Reaction step 11. Using solution 1. Using gas phase 1. -Using temperature 4. +Using temperature 5. Using reaction 1. Reaction 1. @@ -9296,83 +12642,83 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 186.59 atmospheres (Peng-Robinson calculation) +Total pressure: 237.29 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 9.92e-02 liters/mole - P * Vm / RT: 0.60432 (Compressibility Factor Z) + Molar volume: 1.08e-01 liters/mole + P * Vm / RT: 0.74089 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.26 1.830e+02 0.624 8.931e+00 9.888e+00 9.569e-01 -H2O(g) 0.56 3.618e+00 0.300 1.727e-01 1.955e-01 2.287e-02 +CO2(g) 2.35 2.239e+02 0.721 7.786e+00 8.704e+00 9.183e-01 +H2O(g) 1.13 1.337e+01 0.381 4.686e-01 5.195e-01 5.091e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.116e+00 1.112e+00 + C 1.308e+00 1.296e+00 ----------------------------Description of solution---------------------------- - pH = 3.186 Charge balance - pe = 1.849 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 426 - Density (g/cm³) = 0.97420 - Volume (L) = 1.07311 - Viscosity (mPa s) = 0.29271 - Activity of water = 0.982 - Ionic strength (mol/kgw) = 6.734e-04 - Mass of water (kg) = 9.965e-01 - Total alkalinity (eq/kg) = 1.219e-09 - Total CO2 (mol/kg) = 1.116e+00 - Temperature (°C) = 100.00 - Pressure (atm) = 186.59 - Electrical balance (eq) = -1.215e-09 + pH = 3.321 Charge balance + pe = 7.422 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 368 + Density (g/cm³) = 0.93428 + Volume (L) = 1.12137 + Viscosity (mPa s) = 0.19135 + Activity of water = 0.980 + Ionic strength (mol/kgw) = 4.931e-04 + Mass of water (kg) = 9.906e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.308e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 237.29 + Electrical balance (eq) = -1.205e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 - Total H = 1.106214e+02 - Total O = 5.753479e+01 + Iterations = 39 + Total H = 1.099734e+02 + Total O = 5.757837e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.734e-04 6.517e-04 -3.172 -3.186 -0.014 0.00 - OH- 1.051e-09 1.015e-09 -8.979 -8.993 -0.015 -6.69 - H2O 5.551e+01 9.824e-01 1.744 -0.008 0.000 18.63 -C(-4) 1.283e-25 - CH4 1.283e-25 1.283e-25 -24.892 -24.892 0.000 40.84 -C(4) 1.116e+00 - CO2 9.484e-01 9.485e-01 -0.023 -0.023 0.000 38.38 - (CO2)2 8.348e-02 8.349e-02 -1.078 -1.078 0.000 76.75 - HCO3- 6.734e-04 6.511e-04 -3.172 -3.186 -0.015 24.73 - CO3-2 9.670e-11 8.448e-11 -10.015 -10.073 -0.059 -6.58 -H(0) 5.594e-14 - H2 2.797e-14 2.798e-14 -13.553 -13.553 0.000 28.48 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.089 -46.089 0.000 33.31 + H+ 4.931e-04 4.775e-04 -3.307 -3.321 -0.014 0.00 + OH- 6.217e-09 6.011e-09 -8.206 -8.221 -0.015 -12.50 + H2O 5.551e+01 9.802e-01 1.744 -0.009 0.000 19.38 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -75.344 -75.344 0.000 45.78 +C(4) 1.308e+00 + CO2 1.018e+00 1.018e+00 0.008 0.008 0.000 43.23 + (CO2)2 1.450e-01 1.450e-01 -0.839 -0.839 0.000 86.46 + HCO3- 4.931e-04 4.771e-04 -3.307 -3.321 -0.014 19.30 + CO3-2 6.096e-11 5.340e-11 -10.215 -10.272 -0.057 -19.61 +H(0) 1.584e-25 + H2 7.922e-26 7.923e-26 -25.101 -25.101 0.000 28.45 +O(0) 2.359e-14 + O2 1.180e-14 1.180e-14 -13.928 -13.928 0.000 34.90 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(373 K, 187 atm) + Phase SI** log IAP log K(423 K, 237 atm) - CH4(g) -21.78 -24.89 -3.11 CH4 - CO2(g) 2.06 -0.02 -2.08 CO2 Pressure 183.0 atm, phi 0.624 - H2(g) -10.38 -13.55 -3.18 H2 - H2O(g) 0.04 -0.01 -0.04 H2O Pressure 3.6 atm, phi 0.300 - O2(g) -42.89 -46.09 -3.20 O2 + CH4(g) -72.31 -75.34 -3.03 CH4 + CO2(g) 2.21 0.01 -2.20 CO2 Pressure 223.9 atm, phi 0.721 + H2(g) -22.04 -25.10 -3.06 H2 + H2O(g) 0.71 -0.01 -0.72 H2O Pressure 13.4 atm, phi 0.381 + O2(g) -10.79 -13.93 -3.14 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Reaction step 13. +Reaction step 12. Using solution 1. Using gas phase 1. -Using temperature 4. +Using temperature 5. Using reaction 1. Reaction 1. @@ -9391,83 +12737,83 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 203.65 atmospheres (Peng-Robinson calculation) +Total pressure: 262.95 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 9.04e-02 liters/mole - P * Vm / RT: 0.60101 (Compressibility Factor Z) + Molar volume: 9.81e-02 liters/mole + P * Vm / RT: 0.74259 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.30 1.996e+02 0.603 9.888e+00 1.085e+01 9.582e-01 -H2O(g) 0.61 4.045e+00 0.271 1.955e-01 2.198e-01 2.424e-02 +CO2(g) 2.39 2.482e+02 0.704 8.704e+00 9.625e+00 9.210e-01 +H2O(g) 1.17 1.476e+01 0.350 5.195e-01 5.723e-01 5.282e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - - C 1.158e+00 1.154e+00 - -----------------------------Description of solution---------------------------- - - pH = 3.175 Charge balance - pe = 1.832 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 435 - Density (g/cm³) = 0.97525 - Volume (L) = 1.07339 - Viscosity (mPa s) = 0.29339 - Activity of water = 0.982 - Ionic strength (mol/kgw) = 6.903e-04 - Mass of water (kg) = 9.960e-01 - Total alkalinity (eq/kg) = 1.219e-09 - Total CO2 (mol/kg) = 1.158e+00 - Temperature (°C) = 100.00 - Pressure (atm) = 203.65 - Electrical balance (eq) = -1.214e-09 + + C 1.389e+00 1.375e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.304 Charge balance + pe = 7.469 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 380 + Density (g/cm³) = 0.93600 + Volume (L) = 1.12201 + Viscosity (mPa s) = 0.19216 + Activity of water = 0.979 + Ionic strength (mol/kgw) = 5.127e-04 + Mass of water (kg) = 9.897e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.389e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 262.95 + Electrical balance (eq) = -1.205e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.105729e+02 - Total O = 5.759422e+01 + Iterations = 43 + Total H = 1.098677e+02 + Total O = 5.768358e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.903e-04 6.678e-04 -3.161 -3.175 -0.014 0.00 - OH- 1.040e-09 1.005e-09 -8.983 -8.998 -0.015 -6.75 - H2O 5.551e+01 9.818e-01 1.744 -0.008 0.000 18.62 -C(-4) 2.155e-25 - CH4 2.155e-25 2.156e-25 -24.666 -24.666 0.000 40.82 -C(4) 1.158e+00 - CO2 9.797e-01 9.798e-01 -0.009 -0.009 0.000 38.33 - (CO2)2 8.908e-02 8.909e-02 -1.050 -1.050 0.000 76.66 - HCO3- 6.903e-04 6.671e-04 -3.161 -3.176 -0.015 24.82 - CO3-2 9.847e-11 8.590e-11 -10.007 -10.066 -0.059 -6.38 -H(0) 6.252e-14 - H2 3.126e-14 3.126e-14 -13.505 -13.505 0.000 28.48 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.199 -46.199 0.000 33.26 + H+ 5.127e-04 4.962e-04 -3.290 -3.304 -0.014 0.00 + OH- 6.123e-09 5.917e-09 -8.213 -8.228 -0.015 -12.55 + H2O 5.551e+01 9.791e-01 1.744 -0.009 0.000 19.35 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -75.579 -75.579 0.000 45.67 +C(4) 1.389e+00 + CO2 1.069e+00 1.069e+00 0.029 0.029 0.000 43.08 + (CO2)2 1.599e-01 1.599e-01 -0.796 -0.796 0.000 86.15 + HCO3- 5.127e-04 4.957e-04 -3.290 -3.305 -0.015 19.54 + CO3-2 6.273e-11 5.484e-11 -10.202 -10.261 -0.058 -19.07 +H(0) 1.348e-25 + H2 6.741e-26 6.741e-26 -25.171 -25.171 0.000 28.44 +O(0) 3.128e-14 + O2 1.564e-14 1.564e-14 -13.806 -13.806 0.000 34.80 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(373 K, 204 atm) + Phase SI** log IAP log K(423 K, 263 atm) - CH4(g) -21.54 -24.67 -3.12 CH4 - CO2(g) 2.08 -0.01 -2.09 CO2 Pressure 199.6 atm, phi 0.603 - H2(g) -10.32 -13.50 -3.18 H2 - H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.0 atm, phi 0.271 - O2(g) -42.99 -46.20 -3.21 O2 + CH4(g) -72.53 -75.58 -3.04 CH4 + CO2(g) 2.24 0.03 -2.21 CO2 Pressure 248.2 atm, phi 0.704 + H2(g) -22.10 -25.17 -3.07 H2 + H2O(g) 0.71 -0.01 -0.72 H2O Pressure 14.8 atm, phi 0.350 + O2(g) -10.65 -13.81 -3.15 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Reaction step 14. +Reaction step 13. Using solution 1. Using gas phase 1. -Using temperature 4. +Using temperature 5. Using reaction 1. Reaction 1. @@ -9486,83 +12832,83 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 222.60 atmospheres (Peng-Robinson calculation) +Total pressure: 290.70 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 8.30e-02 liters/mole - P * Vm / RT: 0.60330 (Compressibility Factor Z) + Molar volume: 8.95e-02 liters/mole + P * Vm / RT: 0.74922 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.34 2.181e+02 0.583 1.085e+01 1.180e+01 9.584e-01 -H2O(g) 0.66 4.530e+00 0.245 2.198e-01 2.452e-01 2.545e-02 +CO2(g) 2.44 2.744e+02 0.689 9.625e+00 1.055e+01 9.223e-01 +H2O(g) 1.21 1.630e+01 0.321 5.723e-01 6.266e-01 5.427e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.201e+00 1.195e+00 + C 1.469e+00 1.453e+00 ----------------------------Description of solution---------------------------- - pH = 3.165 Charge balance - pe = 1.850 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 444 - Density (g/cm³) = 0.97639 - Volume (L) = 1.07355 - Viscosity (mPa s) = 0.29411 - Activity of water = 0.981 - Ionic strength (mol/kgw) = 7.077e-04 - Mass of water (kg) = 9.956e-01 - Total alkalinity (eq/kg) = 1.217e-09 - Total CO2 (mol/kg) = 1.201e+00 - Temperature (°C) = 100.00 - Pressure (atm) = 222.60 - Electrical balance (eq) = -1.211e-09 + pH = 3.288 Charge balance + pe = 7.460 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 392 + Density (g/cm³) = 0.93782 + Volume (L) = 1.12243 + Viscosity (mPa s) = 0.19301 + Activity of water = 0.978 + Ionic strength (mol/kgw) = 5.324e-04 + Mass of water (kg) = 9.887e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 1.469e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 290.70 + Electrical balance (eq) = -1.204e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 - Total H = 1.105220e+02 - Total O = 5.765197e+01 + Iterations = 46 + Total H = 1.097592e+02 + Total O = 5.778462e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.077e-04 6.844e-04 -3.150 -3.165 -0.015 0.00 - OH- 1.031e-09 9.955e-10 -8.987 -9.002 -0.015 -6.83 - H2O 5.551e+01 9.812e-01 1.744 -0.008 0.000 18.60 -C(-4) 1.890e-25 - CH4 1.890e-25 1.890e-25 -24.724 -24.724 0.000 40.80 -C(4) 1.201e+00 - CO2 1.011e+00 1.011e+00 0.005 0.005 0.000 38.28 - (CO2)2 9.478e-02 9.480e-02 -1.023 -1.023 0.000 76.56 - HCO3- 7.077e-04 6.837e-04 -3.150 -3.165 -0.015 24.92 - CO3-2 1.004e-10 8.750e-11 -9.998 -10.058 -0.060 -6.16 -H(0) 5.932e-14 - H2 2.966e-14 2.967e-14 -13.528 -13.528 0.000 28.47 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.168 -46.168 0.000 33.21 + H+ 5.324e-04 5.150e-04 -3.274 -3.288 -0.014 0.00 + OH- 6.048e-09 5.842e-09 -8.218 -8.233 -0.015 -12.60 + H2O 5.551e+01 9.780e-01 1.744 -0.010 0.000 19.32 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -75.370 -75.370 0.000 45.55 +C(4) 1.469e+00 + CO2 1.118e+00 1.118e+00 0.049 0.049 0.000 42.92 + (CO2)2 1.751e-01 1.751e-01 -0.757 -0.757 0.000 85.83 + HCO3- 5.324e-04 5.146e-04 -3.274 -3.289 -0.015 19.80 + CO3-2 6.467e-11 5.641e-11 -10.189 -10.249 -0.059 -18.50 +H(0) 1.481e-25 + H2 7.404e-26 7.405e-26 -25.131 -25.130 0.000 28.43 +O(0) 2.481e-14 + O2 1.241e-14 1.241e-14 -13.906 -13.906 0.000 34.70 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(373 K, 223 atm) + Phase SI** log IAP log K(423 K, 291 atm) - CH4(g) -21.59 -24.72 -3.13 CH4 - CO2(g) 2.10 0.00 -2.10 CO2 Pressure 218.1 atm, phi 0.583 - H2(g) -10.34 -13.53 -3.19 H2 - H2O(g) 0.05 -0.01 -0.05 H2O Pressure 4.5 atm, phi 0.245 - O2(g) -42.95 -46.17 -3.22 O2 + CH4(g) -72.31 -75.37 -3.06 CH4 + CO2(g) 2.28 0.05 -2.23 CO2 Pressure 274.4 atm, phi 0.689 + H2(g) -22.05 -25.13 -3.08 H2 + H2O(g) 0.72 -0.01 -0.73 H2O Pressure 16.3 atm, phi 0.321 + O2(g) -10.74 -13.91 -3.17 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Reaction step 15. +Reaction step 14. Using solution 1. Using gas phase 1. -Using temperature 4. +Using temperature 5. Using reaction 1. Reaction 1. @@ -9581,83 +12927,83 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 244.02 atmospheres (Peng-Robinson calculation) +Total pressure: 321.10 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 7.67e-02 liters/mole - P * Vm / RT: 0.61142 (Compressibility Factor Z) + Molar volume: 8.23e-02 liters/mole + P * Vm / RT: 0.76099 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.38 2.389e+02 0.563 1.180e+01 1.276e+01 9.578e-01 -H2O(g) 0.71 5.087e+00 0.221 2.452e-01 2.717e-01 2.646e-02 +CO2(g) 2.48 3.031e+02 0.675 1.055e+01 1.147e+01 9.226e-01 +H2O(g) 1.26 1.802e+01 0.295 6.266e-01 6.818e-01 5.518e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.244e+00 1.238e+00 + C 1.549e+00 1.530e+00 ----------------------------Description of solution---------------------------- - pH = 3.154 Charge balance - pe = 1.840 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 454 - Density (g/cm³) = 0.97763 - Volume (L) = 1.07359 - Viscosity (mPa s) = 0.29491 - Activity of water = 0.981 - Ionic strength (mol/kgw) = 7.261e-04 - Mass of water (kg) = 9.951e-01 - Total alkalinity (eq/kg) = 1.217e-09 - Total CO2 (mol/kg) = 1.244e+00 - Temperature (°C) = 100.00 - Pressure (atm) = 244.02 - Electrical balance (eq) = -1.211e-09 + pH = 3.272 Charge balance + pe = 7.400 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 405 + Density (g/cm³) = 0.93978 + Volume (L) = 1.12265 + Viscosity (mPa s) = 0.19394 + Activity of water = 0.977 + Ionic strength (mol/kgw) = 5.529e-04 + Mass of water (kg) = 9.877e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 1.549e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 321.10 + Electrical balance (eq) = -1.204e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 37 - Total H = 1.104690e+02 - Total O = 5.770992e+01 + Iterations = 50 + Total H = 1.096489e+02 + Total O = 5.788425e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.261e-04 7.020e-04 -3.139 -3.154 -0.015 0.00 - OH- 1.024e-09 9.879e-10 -8.990 -9.005 -0.015 -6.91 - H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.58 -C(-4) 2.769e-25 - CH4 2.769e-25 2.769e-25 -24.558 -24.558 0.000 40.78 -C(4) 1.244e+00 - CO2 1.042e+00 1.042e+00 0.018 0.018 0.000 38.23 - (CO2)2 1.007e-01 1.007e-01 -0.997 -0.997 0.000 76.46 - HCO3- 7.261e-04 7.012e-04 -3.139 -3.154 -0.015 25.03 - CO3-2 1.027e-10 8.933e-11 -9.988 -10.049 -0.061 -5.92 -H(0) 6.392e-14 - H2 3.196e-14 3.197e-14 -13.495 -13.495 0.000 28.46 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.249 -46.249 0.000 33.15 + H+ 5.529e-04 5.345e-04 -3.257 -3.272 -0.015 0.00 + OH- 5.991e-09 5.783e-09 -8.223 -8.238 -0.015 -12.66 + H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 19.28 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -74.754 -74.754 0.000 45.43 +C(4) 1.549e+00 + CO2 1.167e+00 1.167e+00 0.067 0.067 0.000 42.75 + (CO2)2 1.907e-01 1.907e-01 -0.720 -0.720 0.000 85.49 + HCO3- 5.528e-04 5.340e-04 -3.257 -3.272 -0.015 20.08 + CO3-2 6.681e-11 5.815e-11 -10.175 -10.235 -0.060 -17.89 +H(0) 2.054e-25 + H2 1.027e-25 1.027e-25 -24.988 -24.988 0.000 28.42 +O(0) 1.229e-14 + O2 6.145e-15 6.145e-15 -14.211 -14.211 0.000 34.58 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(373 K, 244 atm) + Phase SI** log IAP log K(423 K, 321 atm) - CH4(g) -21.41 -24.56 -3.14 CH4 - CO2(g) 2.13 0.02 -2.11 CO2 Pressure 238.9 atm, phi 0.563 - H2(g) -10.30 -13.50 -3.20 H2 - H2O(g) 0.05 -0.01 -0.06 H2O Pressure 5.1 atm, phi 0.221 - O2(g) -43.02 -46.25 -3.23 O2 + CH4(g) -71.68 -74.75 -3.08 CH4 + CO2(g) 2.31 0.07 -2.24 CO2 Pressure 303.1 atm, phi 0.675 + H2(g) -21.90 -24.99 -3.09 H2 + H2O(g) 0.73 -0.01 -0.74 H2O Pressure 18.0 atm, phi 0.295 + O2(g) -11.03 -14.21 -3.18 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Reaction step 16. +Reaction step 15. Using solution 1. Using gas phase 1. -Using temperature 4. +Using temperature 5. Using reaction 1. Reaction 1. @@ -9676,83 +13022,83 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 268.56 atmospheres (Peng-Robinson calculation) +Total pressure: 354.75 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 7.13e-02 liters/mole - P * Vm / RT: 0.62568 (Compressibility Factor Z) + Molar volume: 7.62e-02 liters/mole + P * Vm / RT: 0.77814 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.42 2.628e+02 0.544 1.276e+01 1.372e+01 9.565e-01 -H2O(g) 0.76 5.727e+00 0.199 2.717e-01 2.989e-01 2.722e-02 +CO2(g) 2.52 3.348e+02 0.662 1.147e+01 1.239e+01 9.219e-01 +H2O(g) 1.30 1.992e+01 0.272 6.818e-01 7.373e-01 5.548e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.288e+00 1.281e+00 + C 1.630e+00 1.608e+00 ----------------------------Description of solution---------------------------- - pH = 3.142 Charge balance - pe = 1.755 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 464 - Density (g/cm³) = 0.97902 - Volume (L) = 1.07352 - Viscosity (mPa s) = 0.29581 - Activity of water = 0.980 - Ionic strength (mol/kgw) = 7.459e-04 - Mass of water (kg) = 9.946e-01 - Total alkalinity (eq/kg) = 1.217e-09 - Total CO2 (mol/kg) = 1.288e+00 - Temperature (°C) = 100.00 - Pressure (atm) = 268.56 - Electrical balance (eq) = -1.211e-09 + pH = 3.256 Charge balance + pe = 7.402 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 417 + Density (g/cm³) = 0.94192 + Volume (L) = 1.12269 + Viscosity (mPa s) = 0.19496 + Activity of water = 0.976 + Ionic strength (mol/kgw) = 5.742e-04 + Mass of water (kg) = 9.867e-01 + Total alkalinity (eq/kg) = 1.220e-09 + Total CO2 (mol/kg) = 1.630e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 354.75 + Electrical balance (eq) = -1.204e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 43 - Total H = 1.104146e+02 - Total O = 5.776968e+01 + Iterations = 55 + Total H = 1.095379e+02 + Total O = 5.798496e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.459e-04 7.209e-04 -3.127 -3.142 -0.015 0.00 - OH- 1.018e-09 9.817e-10 -8.992 -9.008 -0.016 -7.00 - H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.56 -C(-4) 1.641e-24 - CH4 1.641e-24 1.641e-24 -23.785 -23.785 0.000 40.75 -C(4) 1.288e+00 - CO2 1.073e+00 1.074e+00 0.031 0.031 0.000 38.17 - (CO2)2 1.070e-01 1.070e-01 -0.971 -0.971 0.000 76.33 - HCO3- 7.459e-04 7.201e-04 -3.127 -3.143 -0.015 25.15 - CO3-2 1.053e-10 9.145e-11 -9.978 -10.039 -0.061 -5.65 -H(0) 9.751e-14 - H2 4.875e-14 4.876e-14 -13.312 -13.312 0.000 28.45 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.635 -46.635 0.000 33.08 + H+ 5.742e-04 5.549e-04 -3.241 -3.256 -0.015 0.00 + OH- 5.950e-09 5.741e-09 -8.225 -8.241 -0.016 -12.72 + H2O 5.551e+01 9.758e-01 1.744 -0.011 0.000 19.25 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -74.637 -74.637 0.000 45.29 +C(4) 1.630e+00 + CO2 1.215e+00 1.216e+00 0.085 0.085 0.000 42.56 + (CO2)2 2.068e-01 2.068e-01 -0.684 -0.684 0.000 85.12 + HCO3- 5.742e-04 5.543e-04 -3.241 -3.256 -0.015 20.39 + CO3-2 6.921e-11 6.011e-11 -10.160 -10.221 -0.061 -17.24 +H(0) 2.137e-25 + H2 1.068e-25 1.069e-25 -24.971 -24.971 0.000 28.41 +O(0) 1.077e-14 + O2 5.387e-15 5.387e-15 -14.269 -14.269 0.000 34.46 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(373 K, 269 atm) + Phase SI** log IAP log K(423 K, 355 atm) - CH4(g) -20.63 -23.78 -3.16 CH4 - CO2(g) 2.15 0.03 -2.12 CO2 Pressure 262.8 atm, phi 0.544 - H2(g) -10.10 -13.31 -3.21 H2 - H2O(g) 0.06 -0.01 -0.07 H2O Pressure 5.7 atm, phi 0.199 - O2(g) -43.39 -46.63 -3.24 O2 + CH4(g) -71.54 -74.64 -3.09 CH4 + CO2(g) 2.35 0.08 -2.26 CO2 Pressure 334.8 atm, phi 0.662 + H2(g) -21.87 -24.97 -3.10 H2 + H2O(g) 0.73 -0.01 -0.74 H2O Pressure 19.9 atm, phi 0.272 + O2(g) -11.08 -14.27 -3.19 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Reaction step 17. +Reaction step 16. Using solution 1. Using gas phase 1. -Using temperature 4. +Using temperature 5. Using reaction 1. Reaction 1. @@ -9771,83 +13117,83 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 296.94 atmospheres (Peng-Robinson calculation) +Total pressure: 392.31 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 6.67e-02 liters/mole - P * Vm / RT: 0.64648 (Compressibility Factor Z) + Molar volume: 7.09e-02 liters/mole + P * Vm / RT: 0.80101 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.46 2.905e+02 0.525 1.372e+01 1.467e+01 9.547e-01 -H2O(g) 0.81 6.466e+00 0.179 2.989e-01 3.266e-01 2.770e-02 +CO2(g) 2.57 3.703e+02 0.650 1.239e+01 1.331e+01 9.204e-01 +H2O(g) 1.34 2.204e+01 0.250 7.373e-01 7.924e-01 5.509e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.334e+00 1.327e+00 + C 1.712e+00 1.688e+00 ----------------------------Description of solution---------------------------- - pH = 3.130 Charge balance - pe = 1.795 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 475 - Density (g/cm³) = 0.98059 - Volume (L) = 1.07333 - Viscosity (mPa s) = 0.29682 - Activity of water = 0.979 - Ionic strength (mol/kgw) = 7.676e-04 - Mass of water (kg) = 9.941e-01 - Total alkalinity (eq/kg) = 1.218e-09 - Total CO2 (mol/kg) = 1.334e+00 - Temperature (°C) = 100.00 - Pressure (atm) = 296.94 - Electrical balance (eq) = -1.210e-09 + pH = 3.239 Charge balance + pe = 7.377 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 431 + Density (g/cm³) = 0.94427 + Volume (L) = 1.12256 + Viscosity (mPa s) = 0.19607 + Activity of water = 0.975 + Ionic strength (mol/kgw) = 5.969e-04 + Mass of water (kg) = 9.857e-01 + Total alkalinity (eq/kg) = 1.221e-09 + Total CO2 (mol/kg) = 1.712e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 392.31 + Electrical balance (eq) = -1.204e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 63 - Total H = 1.103592e+02 - Total O = 5.783264e+01 + Iterations = 61 + Total H = 1.094277e+02 + Total O = 5.808901e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.676e-04 7.415e-04 -3.115 -3.130 -0.015 0.00 - OH- 1.013e-09 9.773e-10 -8.994 -9.010 -0.016 -7.10 - H2O 5.551e+01 9.792e-01 1.744 -0.009 0.000 18.54 -C(-4) 9.754e-25 - CH4 9.754e-25 9.756e-25 -24.011 -24.011 0.000 40.72 -C(4) 1.334e+00 - CO2 1.106e+00 1.107e+00 0.044 0.044 0.000 38.10 - (CO2)2 1.136e-01 1.136e-01 -0.945 -0.944 0.000 76.19 - HCO3- 7.676e-04 7.407e-04 -3.115 -3.130 -0.015 25.29 - CO3-2 1.084e-10 9.394e-11 -9.965 -10.027 -0.062 -5.34 -H(0) 8.350e-14 - H2 4.175e-14 4.176e-14 -13.379 -13.379 0.000 28.44 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.522 -46.522 0.000 33.00 + H+ 5.969e-04 5.766e-04 -3.224 -3.239 -0.015 0.00 + OH- 5.927e-09 5.716e-09 -8.227 -8.243 -0.016 -12.79 + H2O 5.551e+01 9.747e-01 1.744 -0.011 0.000 19.21 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -74.309 -74.309 0.000 45.15 +C(4) 1.712e+00 + CO2 1.264e+00 1.264e+00 0.102 0.102 0.000 42.36 + (CO2)2 2.237e-01 2.237e-01 -0.650 -0.650 0.000 84.72 + HCO3- 5.969e-04 5.760e-04 -3.224 -3.240 -0.016 20.71 + CO3-2 7.193e-11 6.234e-11 -10.143 -10.205 -0.062 -16.53 +H(0) 2.505e-25 + H2 1.252e-25 1.253e-25 -24.902 -24.902 0.000 28.39 +O(0) 7.396e-15 + O2 3.698e-15 3.698e-15 -14.432 -14.432 0.000 34.32 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(373 K, 297 atm) + Phase SI** log IAP log K(423 K, 392 atm) - CH4(g) -20.84 -24.01 -3.18 CH4 - CO2(g) 2.18 0.04 -2.14 CO2 Pressure 290.5 atm, phi 0.525 - H2(g) -10.16 -13.38 -3.22 H2 - H2O(g) 0.06 -0.01 -0.07 H2O Pressure 6.5 atm, phi 0.179 - O2(g) -43.27 -46.52 -3.25 O2 + CH4(g) -71.19 -74.31 -3.12 CH4 + CO2(g) 2.38 0.10 -2.28 CO2 Pressure 370.3 atm, phi 0.650 + H2(g) -21.78 -24.90 -3.12 H2 + H2O(g) 0.74 -0.01 -0.75 H2O Pressure 22.0 atm, phi 0.250 + O2(g) -11.22 -14.43 -3.21 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Reaction step 18. +Reaction step 17. Using solution 1. Using gas phase 1. -Using temperature 4. +Using temperature 5. Using reaction 1. Reaction 1. @@ -9866,83 +13212,83 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 329.97 atmospheres (Peng-Robinson calculation) +Total pressure: 434.51 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 6.26e-02 liters/mole - P * Vm / RT: 0.67434 (Compressibility Factor Z) + Molar volume: 6.63e-02 liters/mole + P * Vm / RT: 0.82997 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.51 3.227e+02 0.507 1.467e+01 1.563e+01 9.524e-01 -H2O(g) 0.86 7.319e+00 0.161 3.266e-01 3.544e-01 2.783e-02 +CO2(g) 2.61 4.101e+02 0.640 1.331e+01 1.423e+01 9.182e-01 +H2O(g) 1.39 2.439e+01 0.231 7.924e-01 8.463e-01 5.394e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - - C 1.383e+00 1.374e+00 - -----------------------------Description of solution---------------------------- - - pH = 3.117 Charge balance - pe = 1.787 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 487 - Density (g/cm³) = 0.98238 - Volume (L) = 1.07300 - Viscosity (mPa s) = 0.29797 - Activity of water = 0.979 - Ionic strength (mol/kgw) = 7.916e-04 - Mass of water (kg) = 9.936e-01 - Total alkalinity (eq/kg) = 1.218e-09 - Total CO2 (mol/kg) = 1.383e+00 - Temperature (°C) = 100.00 - Pressure (atm) = 329.97 - Electrical balance (eq) = -1.210e-09 + + C 1.797e+00 1.769e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.222 Charge balance + pe = 7.495 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 445 + Density (g/cm³) = 0.94686 + Volume (L) = 1.12226 + Viscosity (mPa s) = 0.19732 + Activity of water = 0.974 + Ionic strength (mol/kgw) = 6.213e-04 + Mass of water (kg) = 9.847e-01 + Total alkalinity (eq/kg) = 1.223e-09 + Total CO2 (mol/kg) = 1.797e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 434.51 + Electrical balance (eq) = -1.204e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 70 - Total H = 1.103035e+02 - Total O = 5.790005e+01 + Iterations = 83 + Total H = 1.093198e+02 + Total O = 5.819857e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.916e-04 7.644e-04 -3.101 -3.117 -0.015 0.00 - OH- 1.011e-09 9.749e-10 -8.995 -9.011 -0.016 -7.21 - H2O 5.551e+01 9.785e-01 1.744 -0.009 0.000 18.51 -C(-4) 1.444e-24 - CH4 1.444e-24 1.444e-24 -23.840 -23.840 0.000 40.69 -C(4) 1.383e+00 - CO2 1.141e+00 1.141e+00 0.057 0.057 0.000 38.02 - (CO2)2 1.208e-01 1.208e-01 -0.918 -0.918 0.000 76.03 - HCO3- 7.916e-04 7.635e-04 -3.101 -3.117 -0.016 25.46 - CO3-2 1.120e-10 9.689e-11 -9.951 -10.014 -0.063 -4.98 -H(0) 8.958e-14 - H2 4.479e-14 4.480e-14 -13.349 -13.349 0.000 28.43 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.608 -46.608 0.000 32.91 + H+ 6.213e-04 5.998e-04 -3.207 -3.222 -0.015 0.00 + OH- 5.923e-09 5.708e-09 -8.227 -8.244 -0.016 -12.87 + H2O 5.551e+01 9.735e-01 1.744 -0.012 0.000 19.17 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -75.118 -75.118 0.000 44.99 +C(4) 1.797e+00 + CO2 1.313e+00 1.313e+00 0.118 0.118 0.000 42.14 + (CO2)2 2.414e-01 2.415e-01 -0.617 -0.617 0.000 84.28 + HCO3- 6.213e-04 5.991e-04 -3.207 -3.222 -0.016 21.07 + CO3-2 7.503e-11 6.488e-11 -10.125 -10.188 -0.063 -15.75 +H(0) 1.523e-25 + H2 7.614e-26 7.616e-26 -25.118 -25.118 0.000 28.38 +O(0) 1.875e-14 + O2 9.373e-15 9.374e-15 -14.028 -14.028 0.000 34.18 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(373 K, 330 atm) + Phase SI** log IAP log K(423 K, 435 atm) - CH4(g) -20.65 -23.84 -3.19 CH4 - CO2(g) 2.21 0.06 -2.16 CO2 Pressure 322.7 atm, phi 0.507 - H2(g) -10.12 -13.35 -3.23 H2 - H2O(g) 0.07 -0.01 -0.08 H2O Pressure 7.3 atm, phi 0.161 - O2(g) -43.34 -46.61 -3.27 O2 + CH4(g) -71.98 -75.12 -3.14 CH4 + CO2(g) 2.42 0.12 -2.30 CO2 Pressure 410.1 atm, phi 0.640 + H2(g) -21.99 -25.12 -3.13 H2 + H2O(g) 0.75 -0.01 -0.76 H2O Pressure 24.4 atm, phi 0.231 + O2(g) -10.80 -14.03 -3.22 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Reaction step 19. +Reaction step 18. Using solution 1. Using gas phase 1. -Using temperature 4. +Using temperature 5. Using reaction 1. Reaction 1. @@ -9961,83 +13307,83 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 368.63 atmospheres (Peng-Robinson calculation) +Total pressure: 482.20 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 5.90e-02 liters/mole - P * Vm / RT: 0.70992 (Compressibility Factor Z) + Molar volume: 6.23e-02 liters/mole + P * Vm / RT: 0.86552 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.56 3.603e+02 0.491 1.563e+01 1.658e+01 9.497e-01 -H2O(g) 0.92 8.305e+00 0.145 3.544e-01 3.820e-01 2.758e-02 +CO2(g) 2.66 4.552e+02 0.633 1.423e+01 1.515e+01 9.155e-01 +H2O(g) 1.43 2.700e+01 0.214 8.463e-01 8.983e-01 5.197e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.434e+00 1.424e+00 + C 1.884e+00 1.854e+00 ----------------------------Description of solution---------------------------- - pH = 3.102 Charge balance - pe = 1.799 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 501 - Density (g/cm³) = 0.98441 - Volume (L) = 1.07253 - Viscosity (mPa s) = 0.29929 - Activity of water = 0.978 - Ionic strength (mol/kgw) = 8.184e-04 - Mass of water (kg) = 9.931e-01 - Total alkalinity (eq/kg) = 1.218e-09 - Total CO2 (mol/kg) = 1.434e+00 - Temperature (°C) = 100.00 - Pressure (atm) = 368.63 - Electrical balance (eq) = -1.210e-09 + pH = 3.204 Charge balance + pe = 7.495 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 461 + Density (g/cm³) = 0.94973 + Volume (L) = 1.12180 + Viscosity (mPa s) = 0.19870 + Activity of water = 0.972 + Ionic strength (mol/kgw) = 6.477e-04 + Mass of water (kg) = 9.838e-01 + Total alkalinity (eq/kg) = 1.224e-09 + Total CO2 (mol/kg) = 1.884e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 482.20 + Electrical balance (eq) = -1.204e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 77 - Total H = 1.102484e+02 - Total O = 5.797304e+01 + Iterations = 89 + Total H = 1.092159e+02 + Total O = 5.831568e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.184e-04 7.899e-04 -3.087 -3.102 -0.015 0.00 - OH- 1.012e-09 9.749e-10 -8.995 -9.011 -0.016 -7.34 - H2O 5.551e+01 9.778e-01 1.744 -0.010 0.000 18.48 -C(-4) 1.481e-24 - CH4 1.481e-24 1.481e-24 -23.830 -23.830 0.000 40.65 -C(4) 1.434e+00 - CO2 1.177e+00 1.177e+00 0.071 0.071 0.000 37.92 - (CO2)2 1.285e-01 1.285e-01 -0.891 -0.891 0.000 75.85 - HCO3- 8.184e-04 7.890e-04 -3.087 -3.103 -0.016 25.64 - CO3-2 1.163e-10 1.004e-10 -9.935 -9.998 -0.064 -4.58 -H(0) 8.736e-14 - H2 4.368e-14 4.369e-14 -13.360 -13.360 0.000 28.41 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.615 -46.615 0.000 32.81 + H+ 6.477e-04 6.249e-04 -3.189 -3.204 -0.016 0.00 + OH- 5.940e-09 5.721e-09 -8.226 -8.243 -0.016 -12.96 + H2O 5.551e+01 9.724e-01 1.744 -0.012 0.000 19.12 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -74.984 -74.984 0.000 44.82 +C(4) 1.884e+00 + CO2 1.363e+00 1.363e+00 0.135 0.135 0.000 41.90 + (CO2)2 2.602e-01 2.602e-01 -0.585 -0.585 0.000 83.81 + HCO3- 6.477e-04 6.243e-04 -3.189 -3.205 -0.016 21.46 + CO3-2 7.860e-11 6.782e-11 -10.105 -10.169 -0.064 -14.91 +H(0) 1.589e-25 + H2 7.944e-26 7.945e-26 -25.100 -25.100 0.000 28.36 +O(0) 1.600e-14 + O2 8.002e-15 8.004e-15 -14.097 -14.097 0.000 34.02 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(373 K, 369 atm) + Phase SI** log IAP log K(423 K, 482 atm) - CH4(g) -20.61 -23.83 -3.22 CH4 - CO2(g) 2.25 0.07 -2.18 CO2 Pressure 360.3 atm, phi 0.491 - H2(g) -10.11 -13.36 -3.25 H2 - H2O(g) 0.08 -0.01 -0.09 H2O Pressure 8.3 atm, phi 0.145 - O2(g) -43.33 -46.62 -3.29 O2 + CH4(g) -71.82 -74.98 -3.16 CH4 + CO2(g) 2.46 0.13 -2.32 CO2 Pressure 455.2 atm, phi 0.633 + H2(g) -21.95 -25.10 -3.15 H2 + H2O(g) 0.76 -0.01 -0.77 H2O Pressure 27.0 atm, phi 0.214 + O2(g) -10.85 -14.10 -3.24 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Reaction step 20. +Reaction step 19. Using solution 1. Using gas phase 1. -Using temperature 4. +Using temperature 5. Using reaction 1. Reaction 1. @@ -10056,83 +13402,90 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 414.00 atmospheres (Peng-Robinson calculation) +Total pressure: 536.30 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 5.58e-02 liters/mole - P * Vm / RT: 0.75401 (Compressibility Factor Z) + Molar volume: 5.88e-02 liters/mole + P * Vm / RT: 0.90821 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.61 4.046e+02 0.477 1.658e+01 1.752e+01 9.467e-01 -H2O(g) 0.98 9.442e+00 0.131 3.820e-01 4.089e-01 2.690e-02 +CO2(g) 2.70 5.064e+02 0.627 1.515e+01 1.606e+01 9.121e-01 +H2O(g) 1.48 2.988e+01 0.199 8.983e-01 9.474e-01 4.911e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.489e+00 1.478e+00 + C 1.975e+00 1.942e+00 ----------------------------Description of solution---------------------------- - pH = 3.087 Charge balance - pe = 1.822 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 517 - Density (g/cm³) = 0.98675 - Volume (L) = 1.07187 - Viscosity (mPa s) = 0.30082 - Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.487e-04 - Mass of water (kg) = 9.926e-01 - Total alkalinity (eq/kg) = 1.219e-09 - Total CO2 (mol/kg) = 1.489e+00 - Temperature (°C) = 100.00 - Pressure (atm) = 414.00 - Electrical balance (eq) = -1.210e-09 + pH = 3.185 Charge balance + pe = 7.542 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 478 + Density (g/cm³) = 0.95293 + Volume (L) = 1.12117 + Viscosity (mPa s) = 0.20026 + Activity of water = 0.971 + Ionic strength (mol/kgw) = 6.766e-04 + Mass of water (kg) = 9.829e-01 + Total alkalinity (eq/kg) = 1.225e-09 + Total CO2 (mol/kg) = 1.975e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 536.30 + Electrical balance (eq) = -1.204e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 85 - Total H = 1.101946e+02 - Total O = 5.805267e+01 + Iterations = 96 + Total H = 1.091177e+02 + Total O = 5.844233e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.487e-04 8.187e-04 -3.071 -3.087 -0.016 0.00 - OH- 1.016e-09 9.781e-10 -8.993 -9.010 -0.016 -7.50 - H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.44 -C(-4) 1.248e-24 - CH4 1.248e-24 1.248e-24 -23.904 -23.904 0.000 40.60 -C(4) 1.489e+00 - CO2 1.214e+00 1.214e+00 0.084 0.084 0.000 37.82 - (CO2)2 1.368e-01 1.369e-01 -0.864 -0.864 0.000 75.64 - HCO3- 8.487e-04 8.177e-04 -3.071 -3.087 -0.016 25.85 - CO3-2 1.214e-10 1.047e-10 -9.916 -9.980 -0.065 -4.12 -H(0) 8.078e-14 - H2 4.039e-14 4.040e-14 -13.394 -13.394 0.000 28.40 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.582 -46.582 0.000 32.69 + H+ 6.766e-04 6.524e-04 -3.170 -3.185 -0.016 0.00 + OH- 5.982e-09 5.758e-09 -8.223 -8.240 -0.017 -13.06 + H2O 5.551e+01 9.712e-01 1.744 -0.013 0.000 19.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -75.224 -75.224 0.000 44.63 +C(4) 1.975e+00 + CO2 1.415e+00 1.415e+00 0.151 0.151 0.000 41.65 + (CO2)2 2.801e-01 2.802e-01 -0.553 -0.553 0.000 83.29 + HCO3- 6.766e-04 6.517e-04 -3.170 -3.186 -0.016 21.88 + CO3-2 8.275e-11 7.122e-11 -10.082 -10.147 -0.065 -13.99 +H(0) 1.332e-25 + H2 6.660e-26 6.661e-26 -25.176 -25.176 0.000 28.34 +O(0) 2.096e-14 + O2 1.048e-14 1.048e-14 -13.980 -13.980 0.000 33.84 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(373 K, 414 atm) + Phase SI** log IAP log K(423 K, 536 atm) - CH4(g) -20.66 -23.90 -3.24 CH4 - CO2(g) 2.29 0.08 -2.20 CO2 Pressure 404.6 atm, phi 0.477 - H2(g) -10.13 -13.39 -3.27 H2 - H2O(g) 0.09 -0.01 -0.10 H2O Pressure 9.4 atm, phi 0.131 - O2(g) -43.28 -46.58 -3.31 O2 + CH4(g) -72.03 -75.22 -3.19 CH4 + CO2(g) 2.50 0.15 -2.35 CO2 Pressure 506.4 atm, phi 0.627 + H2(g) -22.01 -25.18 -3.17 H2 + H2O(g) 0.77 -0.01 -0.79 H2O Pressure 29.9 atm, phi 0.199 + O2(g) -10.71 -13.98 -3.27 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Reaction step 21. +Reaction step 20. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. -Using temperature 4. +Using temperature 5. Using reaction 1. Reaction 1. @@ -10151,79 +13504,79 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 467.40 atmospheres (Peng-Robinson calculation) +Total pressure: 597.87 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 5.29e-02 liters/mole - P * Vm / RT: 0.80760 (Compressibility Factor Z) + Molar volume: 5.57e-02 liters/mole + P * Vm / RT: 0.95873 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.66 4.566e+02 0.465 1.752e+01 1.847e+01 9.435e-01 -H2O(g) 1.03 1.075e+01 0.119 4.089e-01 4.347e-01 2.572e-02 +CO2(g) 2.75 5.648e+02 0.625 1.606e+01 1.697e+01 9.083e-01 +H2O(g) 1.52 3.305e+01 0.185 9.474e-01 9.927e-01 4.531e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.546e+00 1.534e+00 + C 2.071e+00 2.033e+00 ----------------------------Description of solution---------------------------- - pH = 3.070 Charge balance - pe = 1.820 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 534 - Density (g/cm³) = 0.98942 - Volume (L) = 1.07102 - Viscosity (mPa s) = 0.30258 - Activity of water = 0.976 - Ionic strength (mol/kgw) = 8.829e-04 - Mass of water (kg) = 9.922e-01 - Total alkalinity (eq/kg) = 1.219e-09 - Total CO2 (mol/kg) = 1.546e+00 - Temperature (°C) = 100.00 - Pressure (atm) = 467.40 - Electrical balance (eq) = -1.210e-09 + pH = 3.166 Charge balance + pe = 8.088 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 496 + Density (g/cm³) = 0.95649 + Volume (L) = 1.12036 + Viscosity (mPa s) = 0.20201 + Activity of water = 0.970 + Ionic strength (mol/kgw) = 7.082e-04 + Mass of water (kg) = 9.821e-01 + Total alkalinity (eq/kg) = 1.226e-09 + Total CO2 (mol/kg) = 2.071e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 597.87 + Electrical balance (eq) = -1.204e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 95 - Total H = 1.101431e+02 - Total O = 5.813993e+01 + Iterations = 38 (139 overall) + Total H = 1.090271e+02 + Total O = 5.858049e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.829e-04 8.513e-04 -3.054 -3.070 -0.016 0.00 - OH- 1.024e-09 9.852e-10 -8.990 -9.006 -0.017 -7.67 - H2O 5.551e+01 9.762e-01 1.744 -0.010 0.000 18.40 -C(-4) 1.728e-24 - CH4 1.728e-24 1.728e-24 -23.762 -23.762 0.000 40.55 -C(4) 1.546e+00 - CO2 1.254e+00 1.254e+00 0.098 0.098 0.000 37.70 - (CO2)2 1.459e-01 1.459e-01 -0.836 -0.836 0.000 75.40 - HCO3- 8.829e-04 8.503e-04 -3.054 -3.070 -0.016 26.09 - CO3-2 1.277e-10 1.098e-10 -9.894 -9.959 -0.066 -3.59 -H(0) 8.416e-14 - H2 4.208e-14 4.209e-14 -13.376 -13.376 0.000 28.38 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.657 -46.657 0.000 32.56 + H+ 7.082e-04 6.825e-04 -3.150 -3.166 -0.016 0.00 + OH- 6.054e-09 5.824e-09 -8.218 -8.235 -0.017 -13.17 + H2O 5.551e+01 9.699e-01 1.744 -0.013 0.000 19.01 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -79.450 -79.450 0.000 44.42 +C(4) 2.071e+00 + CO2 1.467e+00 1.467e+00 0.166 0.167 0.000 41.36 + (CO2)2 3.013e-01 3.014e-01 -0.521 -0.521 0.000 82.73 + HCO3- 7.082e-04 6.817e-04 -3.150 -3.166 -0.017 22.34 + CO3-2 8.758e-11 7.519e-11 -10.058 -10.124 -0.066 -12.98 +H(0) 1.122e-26 + H2 5.610e-27 5.611e-27 -26.251 -26.251 0.000 28.32 +O(0) 2.691e-12 + O2 1.345e-12 1.346e-12 -11.871 -11.871 0.000 33.65 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(373 K, 467 atm) + Phase SI** log IAP log K(423 K, 598 atm) - CH4(g) -20.49 -23.76 -3.27 CH4 - CO2(g) 2.33 0.10 -2.23 CO2 Pressure 456.6 atm, phi 0.465 - H2(g) -10.09 -13.38 -3.29 H2 - H2O(g) 0.11 -0.01 -0.12 H2O Pressure 10.7 atm, phi 0.119 - O2(g) -43.33 -46.66 -3.33 O2 + CH4(g) -76.22 -79.45 -3.23 CH4 + CO2(g) 2.55 0.17 -2.38 CO2 Pressure 564.8 atm, phi 0.625 + H2(g) -23.06 -26.25 -3.19 H2 + H2O(g) 0.79 -0.01 -0.80 H2O Pressure 33.0 atm, phi 0.185 + O2(g) -8.58 -11.87 -3.29 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Reaction step 22. +Reaction step 21. WARNING: Numerical method failed, switching to numerical derivatives. WARNING: Maximum iterations exceeded, 100 @@ -10234,7 +13587,7 @@ WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. -Using temperature 4. +Using temperature 5. Using reaction 1. Reaction 1. @@ -10253,79 +13606,79 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 530.35 atmospheres (Peng-Robinson calculation) +Total pressure: 668.12 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 5.03e-02 liters/mole - P * Vm / RT: 0.87191 (Compressibility Factor Z) + Molar volume: 5.29e-02 liters/mole + P * Vm / RT: 1.01785 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.71 5.181e+02 0.456 1.847e+01 1.941e+01 9.401e-01 -H2O(g) 1.09 1.225e+01 0.108 4.347e-01 4.587e-01 2.401e-02 +CO2(g) 2.80 6.316e+02 0.626 1.697e+01 1.787e+01 9.039e-01 +H2O(g) 1.56 3.652e+01 0.174 9.927e-01 1.033e+00 4.054e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.607e+00 1.594e+00 + C 2.170e+00 2.130e+00 ----------------------------Description of solution---------------------------- - pH = 3.051 Charge balance - pe = 1.790 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 554 - Density (g/cm³) = 0.99250 - Volume (L) = 1.06991 - Viscosity (mPa s) = 0.30463 - Activity of water = 0.975 - Ionic strength (mol/kgw) = 9.220e-04 - Mass of water (kg) = 9.917e-01 - Total alkalinity (eq/kg) = 1.220e-09 - Total CO2 (mol/kg) = 1.607e+00 - Temperature (°C) = 100.00 - Pressure (atm) = 530.35 - Electrical balance (eq) = -1.210e-09 + pH = 3.145 Charge balance + pe = 8.426 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 516 + Density (g/cm³) = 0.96046 + Volume (L) = 1.11937 + Viscosity (mPa s) = 0.20398 + Activity of water = 0.969 + Ionic strength (mol/kgw) = 7.432e-04 + Mass of water (kg) = 9.814e-01 + Total alkalinity (eq/kg) = 1.226e-09 + Total CO2 (mol/kg) = 2.170e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 668.12 + Electrical balance (eq) = -1.203e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 38 (139 overall) - Total H = 1.100951e+02 - Total O = 5.823576e+01 + Iterations = 36 (137 overall) + Total H = 1.089460e+02 + Total O = 5.873211e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.220e-04 8.885e-04 -3.035 -3.051 -0.016 0.00 - OH- 1.037e-09 9.976e-10 -8.984 -9.001 -0.017 -7.86 - H2O 5.551e+01 9.753e-01 1.744 -0.011 0.000 18.35 -C(-4) 4.003e-24 - CH4 4.003e-24 4.004e-24 -23.398 -23.397 0.000 40.49 -C(4) 1.607e+00 - CO2 1.295e+00 1.295e+00 0.112 0.112 0.000 37.56 - (CO2)2 1.557e-01 1.557e-01 -0.808 -0.808 0.000 75.12 - HCO3- 9.220e-04 8.873e-04 -3.035 -3.052 -0.017 26.36 - CO3-2 1.353e-10 1.160e-10 -9.869 -9.935 -0.067 -2.99 -H(0) 9.914e-14 - H2 4.957e-14 4.958e-14 -13.305 -13.305 0.000 28.35 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.846 -46.846 0.000 32.41 + H+ 7.432e-04 7.158e-04 -3.129 -3.145 -0.016 0.00 + OH- 6.164e-09 5.926e-09 -8.210 -8.227 -0.017 -13.29 + H2O 5.551e+01 9.686e-01 1.744 -0.014 0.000 18.94 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -82.004 -82.004 0.000 44.20 +C(4) 2.170e+00 + CO2 1.521e+00 1.521e+00 0.182 0.182 0.000 41.06 + (CO2)2 3.240e-01 3.240e-01 -0.489 -0.489 0.000 82.11 + HCO3- 7.432e-04 7.149e-04 -3.129 -3.146 -0.017 22.84 + CO3-2 9.326e-11 7.984e-11 -10.030 -10.098 -0.067 -11.89 +H(0) 2.464e-27 + H2 1.232e-27 1.232e-27 -26.909 -26.909 0.000 28.30 +O(0) 5.019e-11 + O2 2.509e-11 2.510e-11 -10.600 -10.600 0.000 33.44 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(373 K, 530 atm) + Phase SI** log IAP log K(423 K, 668 atm) - CH4(g) -20.09 -23.40 -3.31 CH4 - CO2(g) 2.37 0.11 -2.26 CO2 Pressure 518.1 atm, phi 0.456 - H2(g) -9.99 -13.30 -3.31 H2 - H2O(g) 0.12 -0.01 -0.13 H2O Pressure 12.2 atm, phi 0.108 - O2(g) -43.49 -46.85 -3.36 O2 + CH4(g) -78.74 -82.00 -3.26 CH4 + CO2(g) 2.60 0.18 -2.42 CO2 Pressure 631.6 atm, phi 0.626 + H2(g) -23.69 -26.91 -3.22 H2 + H2O(g) 0.80 -0.01 -0.82 H2O Pressure 36.5 atm, phi 0.174 + O2(g) -7.28 -10.60 -3.32 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Reaction step 23. +Reaction step 22. WARNING: Numerical method failed, switching to numerical derivatives. WARNING: Maximum iterations exceeded, 100 @@ -10336,7 +13689,7 @@ WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. -Using temperature 4. +Using temperature 5. Using reaction 1. Reaction 1. @@ -10355,79 +13708,79 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 604.71 atmospheres (Peng-Robinson calculation) +Total pressure: 748.42 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 4.80e-02 liters/mole - P * Vm / RT: 0.94841 (Compressibility Factor Z) + Molar volume: 5.04e-02 liters/mole + P * Vm / RT: 1.08651 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.77 5.908e+02 0.452 1.941e+01 2.034e+01 9.365e-01 -H2O(g) 1.14 1.395e+01 0.099 4.587e-01 4.804e-01 2.170e-02 +CO2(g) 2.85 7.081e+02 0.632 1.787e+01 1.877e+01 8.991e-01 +H2O(g) 1.61 4.029e+01 0.164 1.033e+00 1.068e+00 3.480e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.672e+00 1.658e+00 + C 2.274e+00 2.230e+00 ----------------------------Description of solution---------------------------- - pH = 3.031 Charge balance - pe = 1.764 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 577 - Density (g/cm³) = 0.99605 - Volume (L) = 1.06852 - Viscosity (mPa s) = 0.30701 - Activity of water = 0.974 - Ionic strength (mol/kgw) = 9.668e-04 - Mass of water (kg) = 9.913e-01 - Total alkalinity (eq/kg) = 1.214e-09 - Total CO2 (mol/kg) = 1.672e+00 - Temperature (°C) = 100.00 - Pressure (atm) = 604.71 - Electrical balance (eq) = -1.204e-09 + pH = 3.123 Charge balance + pe = 8.447 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 538 + Density (g/cm³) = 0.96488 + Volume (L) = 1.11819 + Viscosity (mPa s) = 0.20621 + Activity of water = 0.967 + Ionic strength (mol/kgw) = 7.819e-04 + Mass of water (kg) = 9.807e-01 + Total alkalinity (eq/kg) = 1.234e-09 + Total CO2 (mol/kg) = 2.274e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 748.42 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 139 (240 overall) - Total H = 1.100517e+02 - Total O = 5.834105e+01 + Iterations = 30 (131 overall) + Total H = 1.088764e+02 + Total O = 5.889912e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.668e-04 9.310e-04 -3.015 -3.031 -0.016 0.00 - OH- 1.058e-09 1.017e-09 -8.975 -8.993 -0.017 -8.07 - H2O 5.551e+01 9.744e-01 1.744 -0.011 0.000 18.29 -C(-4) 8.886e-24 - CH4 8.886e-24 8.888e-24 -23.051 -23.051 0.000 40.42 -C(4) 1.672e+00 - CO2 1.339e+00 1.339e+00 0.127 0.127 0.000 37.41 - (CO2)2 1.663e-01 1.663e-01 -0.779 -0.779 0.000 74.81 - HCO3- 9.668e-04 9.298e-04 -3.015 -3.032 -0.017 26.67 - CO3-2 1.446e-10 1.237e-10 -9.840 -9.908 -0.068 -2.30 -H(0) 1.147e-13 - H2 5.737e-14 5.738e-14 -13.241 -13.241 0.000 28.33 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -47.029 -47.029 0.000 32.23 + H+ 7.819e-04 7.526e-04 -3.107 -3.123 -0.017 0.00 + OH- 6.322e-09 6.072e-09 -8.199 -8.217 -0.017 -13.43 + H2O 5.551e+01 9.672e-01 1.744 -0.014 0.000 18.87 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -82.020 -82.020 0.000 43.96 +C(4) 2.274e+00 + CO2 1.577e+00 1.577e+00 0.198 0.198 0.000 40.72 + (CO2)2 3.482e-01 3.483e-01 -0.458 -0.458 0.000 81.45 + HCO3- 7.819e-04 7.516e-04 -3.107 -3.124 -0.017 23.39 + CO3-2 9.996e-11 8.534e-11 -10.000 -10.069 -0.069 -10.71 +H(0) 2.319e-27 + H2 1.160e-27 1.160e-27 -26.936 -26.936 0.000 28.28 +O(0) 5.021e-11 + O2 2.510e-11 2.511e-11 -10.600 -10.600 0.000 33.21 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(373 K, 605 atm) + Phase SI** log IAP log K(423 K, 748 atm) - CH4(g) -19.70 -23.05 -3.35 CH4 - CO2(g) 2.43 0.13 -2.30 CO2 Pressure 590.8 atm, phi 0.452 - H2(g) -9.90 -13.24 -3.34 H2 - H2O(g) 0.14 -0.01 -0.15 H2O Pressure 14.0 atm, phi 0.099 - O2(g) -43.64 -47.03 -3.39 O2 + CH4(g) -78.71 -82.02 -3.31 CH4 + CO2(g) 2.65 0.20 -2.45 CO2 Pressure 708.1 atm, phi 0.632 + H2(g) -23.69 -26.94 -3.24 H2 + H2O(g) 0.82 -0.01 -0.84 H2O Pressure 40.3 atm, phi 0.164 + O2(g) -7.25 -10.60 -3.35 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Reaction step 24. +Reaction step 23. WARNING: Numerical method failed, switching to numerical derivatives. WARNING: Maximum iterations exceeded, 100 @@ -10438,7 +13791,7 @@ WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. -Using temperature 4. +Using temperature 5. Using reaction 1. Reaction 1. @@ -10457,79 +13810,79 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 692.70 atmospheres (Peng-Robinson calculation) +Total pressure: 840.34 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 4.59e-02 liters/mole - P * Vm / RT: 1.03894 (Compressibility Factor Z) + Molar volume: 4.82e-02 liters/mole + P * Vm / RT: 1.16578 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.83 6.768e+02 0.452 2.034e+01 2.128e+01 9.328e-01 -H2O(g) 1.20 1.588e+01 0.091 4.804e-01 4.991e-01 1.875e-02 +CO2(g) 2.90 7.960e+02 0.644 1.877e+01 1.966e+01 8.938e-01 +H2O(g) 1.65 4.437e+01 0.156 1.068e+00 1.096e+00 2.810e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.740e+00 1.725e+00 + C 2.384e+00 2.337e+00 ----------------------------Description of solution---------------------------- - pH = 3.009 Charge balance - pe = 11.341 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 603 - Density (g/cm³) = 1.00012 - Volume (L) = 1.06679 - Viscosity (mPa s) = 0.30980 - Activity of water = 0.973 - Ionic strength (mol/kgw) = 1.018e-03 - Mass of water (kg) = 9.910e-01 - Total alkalinity (eq/kg) = 1.215e-09 - Total CO2 (mol/kg) = 1.740e+00 - Temperature (°C) = 100.00 - Pressure (atm) = 692.70 - Electrical balance (eq) = -1.204e-09 + pH = 3.101 Charge balance + pe = 8.469 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 562 + Density (g/cm³) = 0.96981 + Volume (L) = 1.11681 + Viscosity (mPa s) = 0.20874 + Activity of water = 0.966 + Ionic strength (mol/kgw) = 8.249e-04 + Mass of water (kg) = 9.802e-01 + Total alkalinity (eq/kg) = 1.235e-09 + Total CO2 (mol/kg) = 2.384e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 840.34 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 65 (166 overall) - Total H = 1.100142e+02 - Total O = 5.845661e+01 + Iterations = 35 (136 overall) + Total H = 1.088202e+02 + Total O = 5.908349e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.018e-03 9.800e-04 -2.992 -3.009 -0.017 0.00 - OH- 1.089e-09 1.045e-09 -8.963 -8.981 -0.018 -8.32 - H2O 5.551e+01 9.734e-01 1.744 -0.012 0.000 18.23 + H+ 8.249e-04 7.934e-04 -3.084 -3.101 -0.017 0.00 + OH- 6.539e-09 6.276e-09 -8.184 -8.202 -0.018 -13.58 + H2O 5.551e+01 9.658e-01 1.744 -0.015 0.000 18.79 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -99.529 -99.529 0.000 40.34 -C(4) 1.740e+00 - CO2 1.384e+00 1.384e+00 0.141 0.141 0.000 37.23 - (CO2)2 1.778e-01 1.778e-01 -0.750 -0.750 0.000 74.46 - HCO3- 1.018e-03 9.786e-04 -2.992 -3.009 -0.017 27.02 - CO3-2 1.561e-10 1.331e-10 -9.807 -9.876 -0.069 -1.53 -H(0) 8.197e-33 - H2 4.099e-33 4.100e-33 -32.387 -32.387 0.000 28.30 -O(0) 3.158e-09 - O2 1.579e-09 1.580e-09 -8.802 -8.801 0.000 32.04 + CH4 0.000e+00 0.000e+00 -82.040 -82.040 0.000 43.71 +C(4) 2.384e+00 + CO2 1.635e+00 1.635e+00 0.213 0.214 0.000 40.37 + (CO2)2 3.741e-01 3.742e-01 -0.427 -0.427 0.000 80.73 + HCO3- 8.249e-04 7.923e-04 -3.084 -3.101 -0.017 23.97 + CO3-2 1.079e-10 9.186e-11 -9.967 -10.037 -0.070 -9.44 +H(0) 2.165e-27 + H2 1.082e-27 1.083e-27 -26.966 -26.966 0.000 28.25 +O(0) 5.024e-11 + O2 2.512e-11 2.512e-11 -10.600 -10.600 0.000 32.97 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(373 K, 693 atm) + Phase SI** log IAP log K(423 K, 840 atm) - CH4(g) -96.13 -99.53 -3.40 CH4 - CO2(g) 2.49 0.14 -2.34 CO2 Pressure 676.8 atm, phi 0.452 - H2(g) -29.01 -32.39 -3.38 H2 - H2O(g) 0.16 -0.01 -0.17 H2O Pressure 15.9 atm, phi 0.091 - O2(g) -5.37 -8.80 -3.43 O2 + CH4(g) -78.69 -82.04 -3.35 CH4 + CO2(g) 2.71 0.21 -2.50 CO2 Pressure 796.0 atm, phi 0.644 + H2(g) -23.69 -26.97 -3.28 H2 + H2O(g) 0.84 -0.02 -0.86 H2O Pressure 44.4 atm, phi 0.156 + O2(g) -7.21 -10.60 -3.39 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Reaction step 25. +Reaction step 24. WARNING: Numerical method failed, switching to numerical derivatives. WARNING: Maximum iterations exceeded, 100 @@ -10540,7 +13893,7 @@ WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. -Using temperature 4. +Using temperature 5. Using reaction 1. Reaction 1. @@ -10559,79 +13912,79 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 797.06 atmospheres (Peng-Robinson calculation) +Total pressure: 945.69 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 4.40e-02 liters/mole - P * Vm / RT: 1.14576 (Compressibility Factor Z) + Molar volume: 4.62e-02 liters/mole + P * Vm / RT: 1.25693 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.89 7.790e+02 0.459 2.128e+01 2.220e+01 9.292e-01 -H2O(g) 1.26 1.804e+01 0.085 4.991e-01 5.142e-01 1.511e-02 +CO2(g) 2.95 8.970e+02 0.663 1.966e+01 2.055e+01 8.879e-01 +H2O(g) 1.69 4.873e+01 0.150 1.096e+00 1.117e+00 2.047e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.812e+00 1.796e+00 + C 2.499e+00 2.449e+00 ----------------------------Description of solution---------------------------- - pH = 2.984 Charge balance - pe = 11.364 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 633 - Density (g/cm³) = 1.00480 - Volume (L) = 1.06465 - Viscosity (mPa s) = 0.31306 - Activity of water = 0.972 - Ionic strength (mol/kgw) = 1.078e-03 - Mass of water (kg) = 9.907e-01 - Total alkalinity (eq/kg) = 1.215e-09 - Total CO2 (mol/kg) = 1.812e+00 - Temperature (°C) = 100.00 - Pressure (atm) = 797.06 - Electrical balance (eq) = -1.204e-09 + pH = 3.076 Charge balance + pe = 8.491 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 589 + Density (g/cm³) = 0.97529 + Volume (L) = 1.11521 + Viscosity (mPa s) = 0.21160 + Activity of water = 0.964 + Ionic strength (mol/kgw) = 8.727e-04 + Mass of water (kg) = 9.799e-01 + Total alkalinity (eq/kg) = 1.236e-09 + Total CO2 (mol/kg) = 2.499e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 945.69 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 (137 overall) - Total H = 1.099840e+02 - Total O = 5.858319e+01 + Iterations = 32 (133 overall) + Total H = 1.087793e+02 + Total O = 5.928720e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.078e-03 1.036e-03 -2.967 -2.984 -0.017 0.00 - OH- 1.132e-09 1.086e-09 -8.946 -8.964 -0.018 -8.59 - H2O 5.551e+01 9.724e-01 1.744 -0.012 0.000 18.15 + H+ 8.727e-04 8.387e-04 -3.059 -3.076 -0.017 0.00 + OH- 6.834e-09 6.554e-09 -8.165 -8.183 -0.018 -13.75 + H2O 5.551e+01 9.643e-01 1.744 -0.016 0.000 18.70 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -99.559 -99.559 0.000 40.25 -C(4) 1.812e+00 - CO2 1.431e+00 1.431e+00 0.156 0.156 0.000 37.03 - (CO2)2 1.901e-01 1.902e-01 -0.721 -0.721 0.000 74.06 - HCO3- 1.078e-03 1.035e-03 -2.967 -2.985 -0.018 27.42 - CO3-2 1.706e-10 1.450e-10 -9.768 -9.839 -0.071 -0.67 -H(0) 7.503e-33 - H2 3.751e-33 3.752e-33 -32.426 -32.426 0.000 28.27 -O(0) 3.159e-09 - O2 1.580e-09 1.580e-09 -8.801 -8.801 0.000 31.83 + CH4 0.000e+00 0.000e+00 -82.066 -82.065 0.000 43.43 +C(4) 2.499e+00 + CO2 1.694e+00 1.695e+00 0.229 0.229 0.000 39.98 + (CO2)2 4.019e-01 4.020e-01 -0.396 -0.396 0.000 79.97 + HCO3- 8.727e-04 8.376e-04 -3.059 -3.077 -0.018 24.60 + CO3-2 1.174e-10 9.965e-11 -9.930 -10.002 -0.071 -8.08 +H(0) 2.001e-27 + H2 1.001e-27 1.001e-27 -27.000 -27.000 0.000 28.22 +O(0) 5.026e-11 + O2 2.513e-11 2.514e-11 -10.600 -10.600 0.000 32.70 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(373 K, 797 atm) + Phase SI** log IAP log K(423 K, 946 atm) - CH4(g) -96.10 -99.56 -3.46 CH4 - CO2(g) 2.55 0.16 -2.40 CO2 Pressure 779.0 atm, phi 0.459 - H2(g) -29.01 -32.43 -3.42 H2 - H2O(g) 0.19 -0.01 -0.20 H2O Pressure 18.0 atm, phi 0.085 - O2(g) -5.33 -8.80 -3.47 O2 + CH4(g) -78.66 -82.07 -3.41 CH4 + CO2(g) 2.77 0.23 -2.54 CO2 Pressure 897.0 atm, phi 0.663 + H2(g) -23.69 -27.00 -3.31 H2 + H2O(g) 0.86 -0.02 -0.88 H2O Pressure 48.7 atm, phi 0.150 + O2(g) -7.17 -10.60 -3.43 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Reaction step 26. +Reaction step 25. WARNING: Numerical method failed, switching to numerical derivatives. WARNING: Maximum iterations exceeded, 100 @@ -10642,7 +13995,7 @@ WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. -Using temperature 4. +Using temperature 5. Using reaction 1. Reaction 1. @@ -10661,79 +14014,79 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 921.15 atmospheres (Peng-Robinson calculation) +Total pressure: 1066.57 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 4.23e-02 liters/mole - P * Vm / RT: 1.27174 (Compressibility Factor Z) + Molar volume: 4.43e-02 liters/mole + P * Vm / RT: 1.36145 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.95 9.007e+02 0.474 2.220e+01 2.313e+01 9.255e-01 -H2O(g) 1.31 2.044e+01 0.081 5.142e-01 5.250e-01 1.075e-02 +CO2(g) 3.01 1.013e+03 0.690 2.055e+01 2.143e+01 8.815e-01 +H2O(g) 1.73 5.335e+01 0.146 1.117e+00 1.129e+00 1.199e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.888e+00 1.870e+00 + C 2.621e+00 2.567e+00 ----------------------------Description of solution---------------------------- - pH = 2.958 Charge balance - pe = 11.389 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 667 - Density (g/cm³) = 1.01017 - Volume (L) = 1.06205 - Viscosity (mPa s) = 0.31689 - Activity of water = 0.971 - Ionic strength (mol/kgw) = 1.147e-03 - Mass of water (kg) = 9.905e-01 - Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 1.888e+00 - Temperature (°C) = 100.00 - Pressure (atm) = 921.15 - Electrical balance (eq) = -1.204e-09 + pH = 3.051 Charge balance + pe = 8.515 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 618 + Density (g/cm³) = 0.98137 + Volume (L) = 1.11340 + Viscosity (mPa s) = 0.21484 + Activity of water = 0.963 + Ionic strength (mol/kgw) = 9.259e-04 + Mass of water (kg) = 9.797e-01 + Total alkalinity (eq/kg) = 1.237e-09 + Total CO2 (mol/kg) = 2.621e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 1066.57 + Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 44 (145 overall) - Total H = 1.099625e+02 - Total O = 5.872141e+01 + Iterations = 38 (139 overall) + Total H = 1.087553e+02 + Total O = 5.951221e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.147e-03 1.102e-03 -2.940 -2.958 -0.017 0.00 - OH- 1.194e-09 1.144e-09 -8.923 -8.941 -0.018 -8.89 - H2O 5.551e+01 9.713e-01 1.744 -0.013 0.000 18.07 + H+ 9.259e-04 8.893e-04 -3.033 -3.051 -0.018 0.00 + OH- 7.232e-09 6.930e-09 -8.141 -8.159 -0.019 -13.95 + H2O 5.551e+01 9.628e-01 1.744 -0.016 0.000 18.61 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -99.597 -99.597 0.000 40.15 -C(4) 1.888e+00 - CO2 1.480e+00 1.480e+00 0.170 0.170 0.000 36.81 - (CO2)2 2.033e-01 2.034e-01 -0.692 -0.692 0.000 73.62 - HCO3- 1.147e-03 1.100e-03 -2.940 -2.958 -0.018 27.86 - CO3-2 1.888e-10 1.599e-10 -9.724 -9.796 -0.072 0.29 -H(0) 6.757e-33 - H2 3.379e-33 3.379e-33 -32.471 -32.471 0.000 28.24 -O(0) 3.160e-09 - O2 1.580e-09 1.580e-09 -8.801 -8.801 0.000 31.59 + CH4 0.000e+00 0.000e+00 -82.096 -82.096 0.000 43.14 +C(4) 2.621e+00 + CO2 1.756e+00 1.756e+00 0.245 0.245 0.000 39.58 + (CO2)2 4.318e-01 4.319e-01 -0.365 -0.365 0.000 79.16 + HCO3- 9.259e-04 8.880e-04 -3.033 -3.052 -0.018 25.27 + CO3-2 1.289e-10 1.090e-10 -9.890 -9.963 -0.073 -6.63 +H(0) 1.830e-27 + H2 9.149e-28 9.151e-28 -27.039 -27.039 0.000 28.19 +O(0) 5.028e-11 + O2 2.514e-11 2.514e-11 -10.600 -10.600 0.000 32.42 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(373 K, 921 atm) + Phase SI** log IAP log K(423 K, 1067 atm) - CH4(g) -96.07 -99.60 -3.53 CH4 - CO2(g) 2.63 0.17 -2.46 CO2 Pressure 900.7 atm, phi 0.474 - H2(g) -29.00 -32.47 -3.47 H2 - H2O(g) 0.22 -0.01 -0.23 H2O Pressure 20.4 atm, phi 0.081 - O2(g) -5.27 -8.80 -3.53 O2 + CH4(g) -78.63 -82.10 -3.47 CH4 + CO2(g) 2.84 0.24 -2.60 CO2 Pressure 1013.2 atm, phi 0.690 + H2(g) -23.68 -27.04 -3.35 H2 + H2O(g) 0.89 -0.02 -0.91 H2O Pressure 53.4 atm, phi 0.146 + O2(g) -7.13 -10.60 -3.47 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Reaction step 27. +Reaction step 26. WARNING: Numerical method failed, switching to numerical derivatives. WARNING: Maximum iterations exceeded, 100 @@ -10744,7 +14097,7 @@ WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. -Using temperature 4. +Using temperature 5. Using reaction 1. Reaction 1. @@ -10763,79 +14116,79 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 1069.23 atmospheres (Peng-Robinson calculation) +Total pressure: 1205.43 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 4.07e-02 liters/mole - P * Vm / RT: 1.42047 (Compressibility Factor Z) + Molar volume: 4.27e-02 liters/mole + P * Vm / RT: 1.48111 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 3.02 1.046e+03 0.500 2.313e+01 2.405e+01 9.220e-01 -H2O(g) 1.36 2.308e+01 0.078 5.250e-01 5.306e-01 5.633e-03 +CO2(g) 3.06 1.147e+03 0.729 2.143e+01 2.231e+01 8.745e-01 +H2O(g) 1.76 5.818e+01 0.143 1.129e+00 1.131e+00 2.758e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.967e+00 1.948e+00 + C 2.749e+00 2.693e+00 ----------------------------Description of solution---------------------------- - pH = 2.929 Charge balance - pe = 11.416 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 707 - Density (g/cm³) = 1.01630 - Volume (L) = 1.05892 - Viscosity (mPa s) = 0.32138 - Activity of water = 0.970 - Ionic strength (mol/kgw) = 1.228e-03 - Mass of water (kg) = 9.904e-01 - Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 1.967e+00 - Temperature (°C) = 100.00 - Pressure (atm) = 1069.23 - Electrical balance (eq) = -1.205e-09 + pH = 3.024 Charge balance + pe = 8.540 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 650 + Density (g/cm³) = 0.98809 + Volume (L) = 1.11136 + Viscosity (mPa s) = 0.21850 + Activity of water = 0.961 + Ionic strength (mol/kgw) = 9.853e-04 + Mass of water (kg) = 9.796e-01 + Total alkalinity (eq/kg) = 1.238e-09 + Total CO2 (mol/kg) = 2.749e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 1205.43 + Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 37 (138 overall) - Total H = 1.099512e+02 - Total O = 5.887174e+01 + Iterations = 42 (143 overall) + Total H = 1.087498e+02 + Total O = 5.976045e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.228e-03 1.179e-03 -2.911 -2.929 -0.018 0.00 - OH- 1.282e-09 1.227e-09 -8.892 -8.911 -0.019 -9.21 - H2O 5.551e+01 9.702e-01 1.744 -0.013 0.000 17.97 + H+ 9.853e-04 9.455e-04 -3.006 -3.024 -0.018 0.00 + OH- 7.769e-09 7.438e-09 -8.110 -8.129 -0.019 -14.16 + H2O 5.551e+01 9.611e-01 1.744 -0.017 0.000 18.50 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -99.644 -99.644 0.000 40.04 -C(4) 1.967e+00 - CO2 1.531e+00 1.531e+00 0.185 0.185 0.000 36.56 - (CO2)2 2.175e-01 2.175e-01 -0.663 -0.662 0.000 73.13 - HCO3- 1.228e-03 1.177e-03 -2.911 -2.929 -0.018 28.34 - CO3-2 2.122e-10 1.790e-10 -9.673 -9.747 -0.074 1.36 -H(0) 5.967e-33 - H2 2.984e-33 2.985e-33 -32.525 -32.525 0.000 28.20 -O(0) 3.160e-09 - O2 1.580e-09 1.581e-09 -8.801 -8.801 0.000 31.32 + CH4 0.000e+00 0.000e+00 -82.132 -82.132 0.000 42.84 +C(4) 2.749e+00 + CO2 1.820e+00 1.820e+00 0.260 0.260 0.000 39.15 + (CO2)2 4.638e-01 4.639e-01 -0.334 -0.334 0.000 78.30 + HCO3- 9.853e-04 9.441e-04 -3.006 -3.025 -0.019 25.98 + CO3-2 1.427e-10 1.203e-10 -9.845 -9.920 -0.074 -5.10 +H(0) 1.652e-27 + H2 8.261e-28 8.263e-28 -27.083 -27.083 0.000 28.16 +O(0) 5.027e-11 + O2 2.514e-11 2.514e-11 -10.600 -10.600 0.000 32.11 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(373 K, 1069 atm) + Phase SI** log IAP log K(423 K, 1205 atm) - CH4(g) -96.03 -99.64 -3.61 CH4 - CO2(g) 2.72 0.18 -2.53 CO2 Pressure 1046.2 atm, phi 0.500 - H2(g) -29.00 -32.53 -3.53 H2 - H2O(g) 0.25 -0.01 -0.27 H2O Pressure 23.1 atm, phi 0.078 - O2(g) -5.21 -8.80 -3.59 O2 + CH4(g) -78.59 -82.13 -3.54 CH4 + CO2(g) 2.92 0.26 -2.66 CO2 Pressure 1147.2 atm, phi 0.729 + H2(g) -23.68 -27.08 -3.40 H2 + H2O(g) 0.92 -0.02 -0.94 H2O Pressure 58.2 atm, phi 0.143 + O2(g) -7.08 -10.60 -3.52 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Reaction step 28. +Reaction step 27. WARNING: Numerical method failed, switching to numerical derivatives. WARNING: Maximum iterations exceeded, 100 @@ -10846,7 +14199,7 @@ WARNING: Trying smaller step size, pe step size 10, 5 ... Using solution 1. Using gas phase 1. -Using temperature 4. +Using temperature 5. Using reaction 1. Reaction 1. @@ -10865,74 +14218,74 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 1246.74 atmospheres (Peng-Robinson calculation) +Total pressure: 1365.16 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 3.92e-02 liters/mole - P * Vm / RT: 1.59663 (Compressibility Factor Z) + Molar volume: 4.12e-02 liters/mole + P * Vm / RT: 1.61801 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 3.09 1.221e+03 0.541 2.405e+01 2.497e+01 9.188e-01 -H2O(g) 1.41 2.593e+01 0.076 5.306e-01 5.304e-01 -2.391e-04 +CO2(g) 3.11 1.302e+03 0.783 2.231e+01 2.317e+01 8.669e-01 +H2O(g) 1.80 6.316e+01 0.143 1.131e+00 1.124e+00 -7.074e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 2.049e+00 2.029e+00 + C 2.884e+00 2.826e+00 ----------------------------Description of solution---------------------------- - pH = 2.897 Charge balance - pe = 11.445 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 753 - Density (g/cm³) = 1.02323 - Volume (L) = 1.05524 - Viscosity (mPa s) = 0.32664 - Activity of water = 0.969 - Ionic strength (mol/kgw) = 1.323e-03 - Mass of water (kg) = 9.904e-01 - Total alkalinity (eq/kg) = 1.217e-09 - Total CO2 (mol/kg) = 2.049e+00 - Temperature (°C) = 100.00 - Pressure (atm) = 1246.74 - Electrical balance (eq) = -1.205e-09 + pH = 2.996 Charge balance + pe = 8.565 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 685 + Density (g/cm³) = 0.99549 + Volume (L) = 1.10912 + Viscosity (mPa s) = 0.22265 + Activity of water = 0.959 + Ionic strength (mol/kgw) = 1.052e-03 + Mass of water (kg) = 9.797e-01 + Total alkalinity (eq/kg) = 1.238e-09 + Total CO2 (mol/kg) = 2.884e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 1365.16 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 42 (143 overall) - Total H = 1.099517e+02 - Total O = 5.903436e+01 + Iterations = 49 (150 overall) + Total H = 1.087639e+02 + Total O = 6.003374e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.323e-03 1.268e-03 -2.879 -2.897 -0.018 0.00 - OH- 1.409e-09 1.347e-09 -8.851 -8.871 -0.019 -9.57 - H2O 5.551e+01 9.691e-01 1.744 -0.014 0.000 17.86 + H+ 1.052e-03 1.008e-03 -2.978 -2.996 -0.018 0.00 + OH- 8.498e-09 8.128e-09 -8.071 -8.090 -0.019 -14.39 + H2O 5.551e+01 9.594e-01 1.744 -0.018 0.000 18.38 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -99.703 -99.703 0.000 39.91 -C(4) 2.049e+00 - CO2 1.583e+00 1.583e+00 0.199 0.199 0.000 36.29 - (CO2)2 2.325e-01 2.326e-01 -0.634 -0.633 0.000 72.59 - HCO3- 1.323e-03 1.266e-03 -2.879 -2.898 -0.019 28.88 - CO3-2 2.428e-10 2.039e-10 -9.615 -9.691 -0.076 2.54 -H(0) 5.145e-33 - H2 2.573e-33 2.573e-33 -32.590 -32.589 0.000 28.16 -O(0) 3.160e-09 - O2 1.580e-09 1.581e-09 -8.801 -8.801 0.000 31.03 + CH4 0.000e+00 0.000e+00 -82.175 -82.175 0.000 42.52 +C(4) 2.884e+00 + CO2 1.887e+00 1.887e+00 0.276 0.276 0.000 38.70 + (CO2)2 4.983e-01 4.984e-01 -0.302 -0.302 0.000 77.40 + HCO3- 1.052e-03 1.007e-03 -2.978 -2.997 -0.019 26.72 + CO3-2 1.597e-10 1.342e-10 -9.797 -9.872 -0.076 -3.49 +H(0) 1.470e-27 + H2 7.349e-28 7.351e-28 -27.134 -27.134 0.000 28.12 +O(0) 5.027e-11 + O2 2.513e-11 2.514e-11 -10.600 -10.600 0.000 31.79 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(373 K, 1247 atm) + Phase SI** log IAP log K(423 K, 1365 atm) - CH4(g) -95.99 -99.70 -3.71 CH4 - CO2(g) 2.82 0.20 -2.62 CO2 Pressure 1220.8 atm, phi 0.541 - H2(g) -28.99 -32.59 -3.60 H2 - H2O(g) 0.30 -0.01 -0.31 H2O Pressure 25.9 atm, phi 0.076 - O2(g) -5.14 -8.80 -3.66 O2 + CH4(g) -78.55 -82.17 -3.62 CH4 + CO2(g) 3.01 0.28 -2.73 CO2 Pressure 1302.0 atm, phi 0.783 + H2(g) -23.67 -27.13 -3.46 H2 + H2O(g) 0.95 -0.02 -0.97 H2O Pressure 63.2 atm, phi 0.143 + O2(g) -7.02 -10.60 -3.58 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10942,6 +14295,6 @@ End of simulation. ------------------ ------------------------------------ -Reading input data for simulation 5. +Reading input data for simulation 6. ------------------------------------ diff --git a/ex2b.out b/ex2b.out index 2d9eb9727..ec6460ded 100644 --- a/ex2b.out +++ b/ex2b.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES diff --git a/ex3.out b/ex3.out index acc4b8040..ff9592100 100644 --- a/ex3.out +++ b/ex3.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES diff --git a/ex4.out b/ex4.out index 1eb01521d..58cf2dadd 100644 --- a/ex4.out +++ b/ex4.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES diff --git a/ex5.out b/ex5.out index 4a57105fc..c19862efa 100644 --- a/ex5.out +++ b/ex5.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES diff --git a/ex6.out b/ex6.out index 3bb552938..8138bb08e 100644 --- a/ex6.out +++ b/ex6.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES diff --git a/ex7.out b/ex7.out index e0b006951..344fbc590 100644 --- a/ex7.out +++ b/ex7.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES diff --git a/ex8.out b/ex8.out index 62430fd48..8cdf27c89 100644 --- a/ex8.out +++ b/ex8.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES @@ -618,7 +619,7 @@ Hfo_w pH = 5.500 Charge balance pe = 14.523 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9914 + Specific Conductance (µS/cm, 25°C) = 9913 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 diff --git a/ex9.out b/ex9.out index 38a8cab1c..bbae3a73f 100644 --- a/ex9.out +++ b/ex9.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES