From 777e6ee471ada761562a1fecaeaaa0d0f52d9e75 Mon Sep 17 00:00:00 2001 From: Darth Vader Date: Thu, 14 Nov 2024 01:37:20 +0000 Subject: [PATCH] Squashed 'phreeqc3-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: phreeqc3-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 | 3617 ++++++++++++++++++++++++++++++++++++++++++++++-- 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, 3835 insertions(+), 209 deletions(-) create mode 100644 co2.dat create mode 100644 co2_VP.dat diff --git a/CMakeLists.txt b/CMakeLists.txt index ac885a5a..4da5d523 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 00000000..42eb366c --- /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 00000000..da032c14 --- /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 62b2a326..5fba5bd6 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 5a0f521d..0734f3a0 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 47df60a7..cdb77f30 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 3ce78bc9..9058b864 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 f8fc81e7..b66ac9d5 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 b4c072b2..466f1b4d 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 a83605a0..270f50d0 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 d91b1ae3..f344d133 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 815ca21b..133a732a 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 fc3343ab..7880b9ae 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 996b5b97..be43be0f 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 261b7534..144f5053 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 af74a5b1..54395b15 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 754b31a2..a049fc33 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 c2e5f346..50db0d4f 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 b006a676..9d4101bb 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 5f7b0134..cd8e570f 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 0f28b739..d0770472 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 0bc0fb9e..5aa44f78 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 ca9d6a6e..c955f765 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 @@ -2781,6 +2783,410 @@ O(0) 7.167e-10 **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 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: 705.72 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + 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) 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 + + C 1.818e+00 1.815e+00 + +----------------------------Description of solution---------------------------- + + 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 + + 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(298 K, 706 atm) + + 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 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 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: 893.08 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + 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) 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 1.873e+00 1.870e+00 + +----------------------------Description of solution---------------------------- + + 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) = 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 = 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+ 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 -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(298 K, 893 atm) + + 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 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 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: 1134.73 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + 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) 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 1.925e+00 1.921e+00 + +----------------------------Description of solution---------------------------- + + 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) = 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 = 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+ 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(298 K, 1135 atm) + + 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 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 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: 1452.23 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + 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) 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 1.966e+00 1.962e+00 + +----------------------------Description of solution---------------------------- + + 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 = 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+ 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(298 K, 1452 atm) + + 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. + ------------------ End of simulation. ------------------ @@ -2791,11 +3197,11 @@ Reading input data for simulation 2. 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 ----------------------------------------- Beginning of batch-reaction calculations. @@ -2835,7 +3241,7 @@ Total pressure: 0.12 atmospheres (Peng-Robinson calculation) ---------------------------------- 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 +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------------------------------ @@ -2933,7 +3339,7 @@ H2O(g) -0.85 1.400e-01 0.872 4.591e-03 5.717e-03 1.126e-03 pH = 3.402 Charge balance pe = 12.495 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 200 + Specific Conductance (µS/cm, 50°C) = 205 Density (g/cm³) = 0.99137 Volume (L) = 1.02222 Viscosity (mPa s) = 0.55428 @@ -3028,7 +3434,7 @@ H2O(g) -0.79 1.615e-01 0.761 5.717e-03 7.178e-03 1.461e-03 pH = 3.277 Charge balance pe = 2.454 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 258 + Specific Conductance (µS/cm, 50°C) = 269 Density (g/cm³) = 0.99409 Volume (L) = 1.03007 Viscosity (mPa s) = 0.56005 @@ -3123,7 +3529,7 @@ H2O(g) -0.73 1.861e-01 0.665 7.178e-03 9.044e-03 1.866e-03 pH = 3.215 Charge balance pe = 2.643 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 290 + Specific Conductance (µS/cm, 50°C) = 307 Density (g/cm³) = 0.99620 Volume (L) = 1.03584 Viscosity (mPa s) = 0.56436 @@ -3218,7 +3624,7 @@ H2O(g) -0.67 2.136e-01 0.583 9.044e-03 1.139e-02 2.342e-03 pH = 3.178 Charge balance pe = 12.681 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 310 + Specific Conductance (µS/cm, 50°C) = 330 Density (g/cm³) = 0.99780 Volume (L) = 1.03988 Viscosity (mPa s) = 0.56749 @@ -3313,7 +3719,7 @@ H2O(g) -0.61 2.437e-01 0.514 1.139e-02 1.427e-02 2.881e-03 pH = 3.156 Charge balance pe = 12.723 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 322 + Specific Conductance (µS/cm, 50°C) = 346 Density (g/cm³) = 0.99898 Volume (L) = 1.04261 Viscosity (mPa s) = 0.56971 @@ -3408,7 +3814,7 @@ H2O(g) -0.56 2.762e-01 0.456 1.427e-02 1.774e-02 3.477e-03 pH = 3.141 Charge balance pe = 12.654 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 331 + Specific Conductance (µS/cm, 50°C) = 357 Density (g/cm³) = 0.99985 Volume (L) = 1.04438 Viscosity (mPa s) = 0.57126 @@ -3503,7 +3909,7 @@ H2O(g) -0.51 3.107e-01 0.407 1.774e-02 2.186e-02 4.119e-03 pH = 3.131 Charge balance pe = 2.402 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 336 + Specific Conductance (µS/cm, 50°C) = 364 Density (g/cm³) = 1.00049 Volume (L) = 1.04551 Viscosity (mPa s) = 0.57234 @@ -3598,7 +4004,7 @@ H2O(g) -0.46 3.475e-01 0.365 2.186e-02 2.666e-02 4.799e-03 pH = 3.125 Charge balance pe = 12.650 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 340 + Specific Conductance (µS/cm, 50°C) = 369 Density (g/cm³) = 1.00098 Volume (L) = 1.04621 Viscosity (mPa s) = 0.57310 @@ -3693,7 +4099,7 @@ H2O(g) -0.41 3.869e-01 0.329 2.666e-02 3.217e-02 5.510e-03 pH = 3.120 Charge balance pe = 12.901 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 343 + Specific Conductance (µS/cm, 50°C) = 373 Density (g/cm³) = 1.00135 Volume (L) = 1.04665 Viscosity (mPa s) = 0.57368 @@ -3788,7 +4194,7 @@ H2O(g) -0.37 4.298e-01 0.297 3.217e-02 3.841e-02 6.243e-03 pH = 3.116 Charge balance pe = 12.991 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 346 + Specific Conductance (µS/cm, 50°C) = 376 Density (g/cm³) = 1.00168 Volume (L) = 1.04693 Viscosity (mPa s) = 0.57414 @@ -3883,7 +4289,7 @@ H2O(g) -0.32 4.775e-01 0.268 3.841e-02 4.540e-02 6.987e-03 pH = 3.112 Charge balance pe = 12.971 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 348 + Specific Conductance (µS/cm, 50°C) = 379 Density (g/cm³) = 1.00199 Volume (L) = 1.04712 Viscosity (mPa s) = 0.57456 @@ -3978,7 +4384,7 @@ H2O(g) -0.27 5.320e-01 0.241 4.540e-02 5.313e-02 7.732e-03 pH = 3.109 Charge balance pe = 12.832 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 350 + Specific Conductance (µS/cm, 50°C) = 381 Density (g/cm³) = 1.00231 Volume (L) = 1.04725 Viscosity (mPa s) = 0.57497 @@ -4073,7 +4479,7 @@ H2O(g) -0.22 5.960e-01 0.216 5.313e-02 6.160e-02 8.464e-03 pH = 3.105 Charge balance pe = 12.852 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 353 + Specific Conductance (µS/cm, 50°C) = 384 Density (g/cm³) = 1.00268 Volume (L) = 1.04734 Viscosity (mPa s) = 0.57542 @@ -4168,7 +4574,7 @@ H2O(g) -0.17 6.730e-01 0.192 6.160e-02 7.077e-02 9.169e-03 pH = 3.100 Charge balance pe = 12.941 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 356 + Specific Conductance (µS/cm, 50°C) = 388 Density (g/cm³) = 1.00313 Volume (L) = 1.04741 Viscosity (mPa s) = 0.57595 @@ -4263,7 +4669,7 @@ H2O(g) -0.12 7.673e-01 0.170 7.077e-02 8.060e-02 9.828e-03 pH = 3.095 Charge balance pe = 13.004 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 359 + Specific Conductance (µS/cm, 50°C) = 392 Density (g/cm³) = 1.00368 Volume (L) = 1.04745 Viscosity (mPa s) = 0.57656 @@ -4358,7 +4764,7 @@ H2O(g) -0.05 8.845e-01 0.148 8.060e-02 9.102e-02 1.042e-02 pH = 3.089 Charge balance pe = 13.053 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 363 + Specific Conductance (µS/cm, 50°C) = 398 Density (g/cm³) = 1.00438 Volume (L) = 1.04745 Viscosity (mPa s) = 0.57730 @@ -4453,7 +4859,7 @@ H2O(g) 0.01 1.031e+00 0.129 9.102e-02 1.020e-01 1.094e-02 pH = 3.082 Charge balance pe = 12.930 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 368 + Specific Conductance (µS/cm, 50°C) = 404 Density (g/cm³) = 1.00524 Volume (L) = 1.04738 Viscosity (mPa s) = 0.57819 @@ -4548,7 +4954,7 @@ H2O(g) 0.08 1.215e+00 0.111 1.020e-01 1.133e-01 1.134e-02 pH = 3.073 Charge balance pe = 12.959 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 375 + Specific Conductance (µS/cm, 50°C) = 412 Density (g/cm³) = 1.00631 Volume (L) = 1.04724 Viscosity (mPa s) = 0.57925 @@ -4643,7 +5049,7 @@ H2O(g) 0.16 1.445e+00 0.095 1.133e-01 1.249e-01 1.161e-02 pH = 3.063 Charge balance pe = 13.006 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 382 + Specific Conductance (µS/cm, 50°C) = 421 Density (g/cm³) = 1.00763 Volume (L) = 1.04697 Viscosity (mPa s) = 0.58051 @@ -4738,7 +5144,7 @@ H2O(g) 0.24 1.731e+00 0.081 1.249e-01 1.366e-01 1.171e-02 pH = 3.051 Charge balance pe = 13.077 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 392 + Specific Conductance (µS/cm, 50°C) = 432 Density (g/cm³) = 1.00924 Volume (L) = 1.04656 Viscosity (mPa s) = 0.58202 @@ -4833,7 +5239,7 @@ H2O(g) 0.32 2.086e+00 0.069 1.366e-01 1.482e-01 1.162e-02 pH = 3.037 Charge balance pe = 13.058 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 403 + Specific Conductance (µS/cm, 50°C) = 446 Density (g/cm³) = 1.01120 Volume (L) = 1.04594 Viscosity (mPa s) = 0.58381 @@ -4935,7 +5341,7 @@ H2O(g) 0.40 2.523e+00 0.059 1.482e-01 1.595e-01 1.130e-02 pH = 3.021 Charge balance pe = 14.519 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 417 + Specific Conductance (µS/cm, 50°C) = 463 Density (g/cm³) = 1.01357 Volume (L) = 1.04507 Viscosity (mPa s) = 0.58594 @@ -5037,7 +5443,7 @@ H2O(g) 0.48 3.055e+00 0.050 1.595e-01 1.702e-01 1.071e-02 pH = 3.003 Charge balance pe = 14.536 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 433 + Specific Conductance (µS/cm, 50°C) = 482 Density (g/cm³) = 1.01643 Volume (L) = 1.04387 Viscosity (mPa s) = 0.58847 @@ -5139,7 +5545,7 @@ H2O(g) 0.57 3.696e+00 0.044 1.702e-01 1.801e-01 9.820e-03 pH = 2.981 Charge balance pe = 14.556 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 453 + Specific Conductance (µS/cm, 50°C) = 507 Density (g/cm³) = 1.01986 Volume (L) = 1.04226 Viscosity (mPa s) = 0.59150 @@ -5241,7 +5647,7 @@ H2O(g) 0.65 4.463e+00 0.039 1.801e-01 1.886e-01 8.575e-03 pH = 2.957 Charge balance pe = 14.579 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 478 + Specific Conductance (µS/cm, 50°C) = 536 Density (g/cm³) = 1.02395 Volume (L) = 1.04014 Viscosity (mPa s) = 0.59512 @@ -5343,7 +5749,7 @@ H2O(g) 0.73 5.366e+00 0.035 1.886e-01 1.956e-01 6.925e-03 pH = 2.929 Charge balance pe = 14.605 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 508 + Specific Conductance (µS/cm, 50°C) = 572 Density (g/cm³) = 1.02885 Volume (L) = 1.03737 Viscosity (mPa s) = 0.59952 @@ -5445,7 +5851,7 @@ H2O(g) 0.81 6.418e+00 0.032 1.956e-01 2.004e-01 4.813e-03 pH = 2.897 Charge balance pe = 14.634 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 544 + Specific Conductance (µS/cm, 50°C) = 616 Density (g/cm³) = 1.03468 Volume (L) = 1.03381 Viscosity (mPa s) = 0.60489 @@ -5495,6 +5901,210 @@ O(0) 1.070e-08 **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. ------------------ @@ -5505,11 +6115,13 @@ Reading input data for simulation 3. 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 + -active false END ----------------------------------------- Beginning of batch-reaction calculations. @@ -5549,7 +6161,7 @@ Total pressure: 0.38 atmospheres (Peng-Robinson calculation) ---------------------------------- 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 +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------------------------------ @@ -5647,7 +6259,7 @@ H2O(g) -0.36 4.356e-01 0.874 1.332e-02 1.642e-02 3.100e-03 pH = 3.465 Charge balance pe = 10.797 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 212 + Specific Conductance (µS/cm, 75°C) = 215 Density (g/cm³) = 0.97762 Volume (L) = 1.03384 Viscosity (mPa s) = 0.38078 @@ -5742,7 +6354,7 @@ H2O(g) -0.30 4.993e-01 0.769 1.642e-02 2.026e-02 3.838e-03 pH = 3.339 Charge balance pe = 2.019 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 278 + Specific Conductance (µS/cm, 75°C) = 284 Density (g/cm³) = 0.97995 Volume (L) = 1.04028 Viscosity (mPa s) = 0.38322 @@ -5837,7 +6449,7 @@ H2O(g) -0.24 5.707e-01 0.679 2.026e-02 2.494e-02 4.679e-03 pH = 3.275 Charge balance pe = 1.995 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 317 + Specific Conductance (µS/cm, 75°C) = 326 Density (g/cm³) = 0.98185 Volume (L) = 1.04514 Viscosity (mPa s) = 0.38514 @@ -5932,7 +6544,7 @@ H2O(g) -0.19 6.497e-01 0.601 2.494e-02 3.056e-02 5.615e-03 pH = 3.236 Charge balance pe = 2.005 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 343 + Specific Conductance (µS/cm, 75°C) = 354 Density (g/cm³) = 0.98339 Volume (L) = 1.04871 Viscosity (mPa s) = 0.38665 @@ -6027,7 +6639,7 @@ H2O(g) -0.13 7.364e-01 0.534 3.056e-02 3.718e-02 6.627e-03 pH = 3.209 Charge balance pe = 1.984 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 361 + Specific Conductance (µS/cm, 75°C) = 374 Density (g/cm³) = 0.98464 Volume (L) = 1.05128 Viscosity (mPa s) = 0.38784 @@ -6122,7 +6734,7 @@ H2O(g) -0.08 8.308e-01 0.476 3.718e-02 4.488e-02 7.699e-03 pH = 3.191 Charge balance pe = 1.945 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 374 + Specific Conductance (µS/cm, 75°C) = 389 Density (g/cm³) = 0.98568 Volume (L) = 1.05312 Viscosity (mPa s) = 0.38880 @@ -6217,7 +6829,7 @@ H2O(g) -0.03 9.337e-01 0.426 4.488e-02 5.370e-02 8.815e-03 pH = 3.177 Charge balance pe = 1.879 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 384 + Specific Conductance (µS/cm, 75°C) = 400 Density (g/cm³) = 0.98654 Volume (L) = 1.05442 Viscosity (mPa s) = 0.38959 @@ -6312,7 +6924,7 @@ H2O(g) 0.02 1.046e+00 0.383 5.370e-02 6.365e-02 9.958e-03 pH = 3.166 Charge balance pe = 1.968 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 392 + Specific Conductance (µS/cm, 75°C) = 409 Density (g/cm³) = 0.98730 Volume (L) = 1.05534 Viscosity (mPa s) = 0.39026 @@ -6407,7 +7019,7 @@ H2O(g) 0.07 1.170e+00 0.344 6.365e-02 7.477e-02 1.111e-02 pH = 3.157 Charge balance pe = 2.153 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 398 + Specific Conductance (µS/cm, 75°C) = 417 Density (g/cm³) = 0.98799 Volume (L) = 1.05600 Viscosity (mPa s) = 0.39085 @@ -6502,7 +7114,7 @@ H2O(g) 0.12 1.308e+00 0.310 7.477e-02 8.703e-02 1.226e-02 pH = 3.149 Charge balance pe = 2.246 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 405 + Specific Conductance (µS/cm, 75°C) = 424 Density (g/cm³) = 0.98864 Volume (L) = 1.05647 Viscosity (mPa s) = 0.39141 @@ -6597,7 +7209,7 @@ H2O(g) 0.17 1.463e+00 0.278 8.703e-02 1.004e-01 1.338e-02 pH = 3.141 Charge balance pe = 2.060 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 410 + Specific Conductance (µS/cm, 75°C) = 431 Density (g/cm³) = 0.98930 Volume (L) = 1.05681 Viscosity (mPa s) = 0.39196 @@ -6692,7 +7304,7 @@ H2O(g) 0.21 1.640e+00 0.250 1.004e-01 1.149e-01 1.446e-02 pH = 3.134 Charge balance pe = 1.950 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 416 + Specific Conductance (µS/cm, 75°C) = 437 Density (g/cm³) = 0.98999 Volume (L) = 1.05704 Viscosity (mPa s) = 0.39252 @@ -6787,7 +7399,7 @@ H2O(g) 0.27 1.845e+00 0.224 1.149e-01 1.303e-01 1.547e-02 pH = 3.126 Charge balance pe = 1.990 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 422 + Specific Conductance (µS/cm, 75°C) = 444 Density (g/cm³) = 0.99075 Volume (L) = 1.05719 Viscosity (mPa s) = 0.39313 @@ -6882,7 +7494,7 @@ H2O(g) 0.32 2.085e+00 0.200 1.303e-01 1.467e-01 1.639e-02 pH = 3.118 Charge balance pe = 2.109 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 429 + Specific Conductance (µS/cm, 75°C) = 452 Density (g/cm³) = 0.99159 Volume (L) = 1.05726 Viscosity (mPa s) = 0.39381 @@ -6977,7 +7589,7 @@ H2O(g) 0.37 2.368e+00 0.178 1.467e-01 1.639e-01 1.719e-02 pH = 3.110 Charge balance pe = 2.181 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 436 + Specific Conductance (µS/cm, 75°C) = 460 Density (g/cm³) = 0.99256 Volume (L) = 1.05726 Viscosity (mPa s) = 0.39457 @@ -7072,7 +7684,7 @@ H2O(g) 0.43 2.704e+00 0.158 1.639e-01 1.818e-01 1.784e-02 pH = 3.100 Charge balance pe = 2.157 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 444 + Specific Conductance (µS/cm, 75°C) = 469 Density (g/cm³) = 0.99369 Volume (L) = 1.05716 Viscosity (mPa s) = 0.39545 @@ -7167,7 +7779,7 @@ H2O(g) 0.49 3.103e+00 0.140 1.818e-01 2.001e-01 1.830e-02 pH = 3.090 Charge balance pe = 2.124 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 454 + Specific Conductance (µS/cm, 75°C) = 480 Density (g/cm³) = 0.99500 Volume (L) = 1.05696 Viscosity (mPa s) = 0.39647 @@ -7262,7 +7874,7 @@ H2O(g) 0.55 3.579e+00 0.123 2.001e-01 2.186e-01 1.854e-02 pH = 3.078 Charge balance pe = 2.151 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 464 + Specific Conductance (µS/cm, 75°C) = 492 Density (g/cm³) = 0.99654 Volume (L) = 1.05664 Viscosity (mPa s) = 0.39765 @@ -7357,7 +7969,7 @@ H2O(g) 0.62 4.146e+00 0.109 2.186e-01 2.371e-01 1.851e-02 pH = 3.065 Charge balance pe = 2.230 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 477 + Specific Conductance (µS/cm, 75°C) = 506 Density (g/cm³) = 0.99835 Volume (L) = 1.05616 Viscosity (mPa s) = 0.39904 @@ -7452,7 +8064,7 @@ H2O(g) 0.68 4.819e+00 0.096 2.371e-01 2.553e-01 1.819e-02 pH = 3.050 Charge balance pe = 2.295 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 491 + Specific Conductance (µS/cm, 75°C) = 522 Density (g/cm³) = 1.00048 Volume (L) = 1.05549 Viscosity (mPa s) = 0.40068 @@ -7554,7 +8166,7 @@ H2O(g) 0.75 5.616e+00 0.085 2.553e-01 2.728e-01 1.752e-02 pH = 3.034 Charge balance pe = 12.341 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 508 + Specific Conductance (µS/cm, 75°C) = 541 Density (g/cm³) = 1.00298 Volume (L) = 1.05459 Viscosity (mPa s) = 0.40260 @@ -7656,7 +8268,7 @@ H2O(g) 0.82 6.552e+00 0.076 2.728e-01 2.893e-01 1.646e-02 pH = 3.016 Charge balance pe = 12.359 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 527 + Specific Conductance (µS/cm, 75°C) = 563 Density (g/cm³) = 1.00591 Volume (L) = 1.05341 Viscosity (mPa s) = 0.40487 @@ -7758,7 +8370,7 @@ H2O(g) 0.88 7.646e+00 0.068 2.893e-01 3.042e-01 1.496e-02 pH = 2.995 Charge balance pe = 12.378 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 550 + Specific Conductance (µS/cm, 75°C) = 589 Density (g/cm³) = 1.00936 Volume (L) = 1.05188 Viscosity (mPa s) = 0.40755 @@ -7860,7 +8472,7 @@ H2O(g) 0.95 8.913e+00 0.062 3.042e-01 3.172e-01 1.297e-02 pH = 2.972 Charge balance pe = 12.400 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 577 + Specific Conductance (µS/cm, 75°C) = 619 Density (g/cm³) = 1.01339 Volume (L) = 1.04992 Viscosity (mPa s) = 0.41074 @@ -7962,7 +8574,7 @@ H2O(g) 1.02 1.037e+01 0.057 3.172e-01 3.276e-01 1.043e-02 pH = 2.946 Charge balance pe = 12.424 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 609 + Specific Conductance (µS/cm, 75°C) = 655 Density (g/cm³) = 1.01812 Volume (L) = 1.04745 Viscosity (mPa s) = 0.41455 @@ -8064,7 +8676,7 @@ H2O(g) 1.08 1.202e+01 0.053 3.276e-01 3.349e-01 7.291e-03 pH = 2.917 Charge balance pe = 12.450 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 646 + Specific Conductance (µS/cm, 75°C) = 698 Density (g/cm³) = 1.02365 Volume (L) = 1.04435 Viscosity (mPa s) = 0.41911 @@ -8166,7 +8778,7 @@ H2O(g) 1.14 1.386e+01 0.051 3.349e-01 3.384e-01 3.493e-03 pH = 2.885 Charge balance pe = 12.480 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 692 + Specific Conductance (µS/cm, 75°C) = 749 Density (g/cm³) = 1.03011 Volume (L) = 1.04050 Viscosity (mPa s) = 0.42463 @@ -8226,11 +8838,13 @@ Reading input data for simulation 4. 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 + -active true END ----------------------------------------- Beginning of batch-reaction calculations. @@ -8368,7 +8982,7 @@ H2O(g) 0.06 1.139e+00 0.877 3.285e-02 3.984e-02 6.990e-03 pH = 3.544 Charge balance pe = 9.305 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 203 + Specific Conductance (µS/cm, 100°C) = 205 Density (g/cm³) = 0.96086 Volume (L) = 1.05014 Viscosity (mPa s) = 0.28374 @@ -8463,7 +9077,7 @@ H2O(g) 0.11 1.294e+00 0.779 3.984e-02 4.816e-02 8.320e-03 pH = 3.416 Charge balance pe = 2.060 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 269 + Specific Conductance (µS/cm, 100°C) = 273 Density (g/cm³) = 0.96303 Volume (L) = 1.05598 Viscosity (mPa s) = 0.28529 @@ -8558,7 +9172,7 @@ H2O(g) 0.17 1.465e+00 0.695 4.816e-02 5.795e-02 9.787e-03 pH = 3.348 Charge balance pe = 9.623 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 310 + Specific Conductance (µS/cm, 100°C) = 316 Density (g/cm³) = 0.96489 Volume (L) = 1.06054 Viscosity (mPa s) = 0.28658 @@ -8653,7 +9267,7 @@ H2O(g) 0.22 1.653e+00 0.621 5.795e-02 6.931e-02 1.136e-02 pH = 3.306 Charge balance pe = 9.528 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 338 + Specific Conductance (µS/cm, 100°C) = 346 Density (g/cm³) = 0.96649 Volume (L) = 1.06404 Viscosity (mPa s) = 0.28766 @@ -8748,7 +9362,7 @@ H2O(g) 0.27 1.859e+00 0.557 6.931e-02 8.231e-02 1.301e-02 pH = 3.276 Charge balance pe = 2.016 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 359 + Specific Conductance (µS/cm, 100°C) = 368 Density (g/cm³) = 0.96788 Volume (L) = 1.06668 Viscosity (mPa s) = 0.28859 @@ -8843,7 +9457,7 @@ H2O(g) 0.32 2.085e+00 0.501 8.231e-02 9.701e-02 1.470e-02 pH = 3.253 Charge balance pe = 1.941 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 375 + Specific Conductance (µS/cm, 100°C) = 385 Density (g/cm³) = 0.96910 Volume (L) = 1.06867 Viscosity (mPa s) = 0.28940 @@ -8938,7 +9552,7 @@ H2O(g) 0.37 2.333e+00 0.451 9.701e-02 1.134e-01 1.641e-02 pH = 3.236 Charge balance pe = 1.889 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 388 + Specific Conductance (µS/cm, 100°C) = 399 Density (g/cm³) = 0.97021 Volume (L) = 1.07015 Viscosity (mPa s) = 0.29013 @@ -9033,7 +9647,7 @@ H2O(g) 0.42 2.605e+00 0.407 1.134e-01 1.315e-01 1.811e-02 pH = 3.221 Charge balance pe = 1.824 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 399 + Specific Conductance (µS/cm, 100°C) = 411 Density (g/cm³) = 0.97124 Volume (L) = 1.07126 Viscosity (mPa s) = 0.29080 @@ -9128,7 +9742,7 @@ H2O(g) 0.46 2.906e+00 0.368 1.315e-01 1.513e-01 1.977e-02 pH = 3.208 Charge balance pe = 1.845 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 409 + Specific Conductance (µS/cm, 100°C) = 422 Density (g/cm³) = 0.97222 Volume (L) = 1.07208 Viscosity (mPa s) = 0.29143 @@ -9223,7 +9837,7 @@ H2O(g) 0.51 3.242e+00 0.332 1.513e-01 1.727e-01 2.137e-02 pH = 3.197 Charge balance pe = 1.796 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 418 + Specific Conductance (µS/cm, 100°C) = 432 Density (g/cm³) = 0.97320 Volume (L) = 1.07268 Viscosity (mPa s) = 0.29207 @@ -9318,7 +9932,7 @@ H2O(g) 0.56 3.618e+00 0.300 1.727e-01 1.955e-01 2.287e-02 pH = 3.186 Charge balance pe = 1.849 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 426 + Specific Conductance (µS/cm, 100°C) = 442 Density (g/cm³) = 0.97420 Volume (L) = 1.07311 Viscosity (mPa s) = 0.29271 @@ -9413,7 +10027,7 @@ H2O(g) 0.61 4.045e+00 0.271 1.955e-01 2.198e-01 2.424e-02 pH = 3.175 Charge balance pe = 1.832 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 435 + Specific Conductance (µS/cm, 100°C) = 451 Density (g/cm³) = 0.97525 Volume (L) = 1.07339 Viscosity (mPa s) = 0.29339 @@ -9508,7 +10122,7 @@ H2O(g) 0.66 4.530e+00 0.245 2.198e-01 2.452e-01 2.545e-02 pH = 3.165 Charge balance pe = 1.850 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 444 + Specific Conductance (µS/cm, 100°C) = 461 Density (g/cm³) = 0.97639 Volume (L) = 1.07355 Viscosity (mPa s) = 0.29411 @@ -9603,7 +10217,7 @@ H2O(g) 0.71 5.087e+00 0.221 2.452e-01 2.717e-01 2.646e-02 pH = 3.154 Charge balance pe = 1.840 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 454 + Specific Conductance (µS/cm, 100°C) = 472 Density (g/cm³) = 0.97763 Volume (L) = 1.07359 Viscosity (mPa s) = 0.29491 @@ -9698,7 +10312,7 @@ H2O(g) 0.76 5.727e+00 0.199 2.717e-01 2.989e-01 2.722e-02 pH = 3.142 Charge balance pe = 1.755 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 464 + Specific Conductance (µS/cm, 100°C) = 483 Density (g/cm³) = 0.97902 Volume (L) = 1.07352 Viscosity (mPa s) = 0.29581 @@ -9793,7 +10407,7 @@ H2O(g) 0.81 6.466e+00 0.179 2.989e-01 3.266e-01 2.770e-02 pH = 3.130 Charge balance pe = 1.795 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 475 + Specific Conductance (µS/cm, 100°C) = 495 Density (g/cm³) = 0.98059 Volume (L) = 1.07333 Viscosity (mPa s) = 0.29682 @@ -9888,7 +10502,7 @@ H2O(g) 0.86 7.319e+00 0.161 3.266e-01 3.544e-01 2.783e-02 pH = 3.117 Charge balance pe = 1.787 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 487 + Specific Conductance (µS/cm, 100°C) = 509 Density (g/cm³) = 0.98238 Volume (L) = 1.07300 Viscosity (mPa s) = 0.29797 @@ -9983,7 +10597,7 @@ H2O(g) 0.92 8.305e+00 0.145 3.544e-01 3.820e-01 2.758e-02 pH = 3.102 Charge balance pe = 1.799 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 501 + Specific Conductance (µS/cm, 100°C) = 524 Density (g/cm³) = 0.98441 Volume (L) = 1.07253 Viscosity (mPa s) = 0.29929 @@ -10078,7 +10692,7 @@ H2O(g) 0.98 9.442e+00 0.131 3.820e-01 4.089e-01 2.690e-02 pH = 3.087 Charge balance pe = 1.822 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 517 + Specific Conductance (µS/cm, 100°C) = 541 Density (g/cm³) = 0.98675 Volume (L) = 1.07187 Viscosity (mPa s) = 0.30082 @@ -10173,7 +10787,7 @@ H2O(g) 1.03 1.075e+01 0.119 4.089e-01 4.347e-01 2.572e-02 pH = 3.070 Charge balance pe = 1.820 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 534 + Specific Conductance (µS/cm, 100°C) = 560 Density (g/cm³) = 0.98942 Volume (L) = 1.07102 Viscosity (mPa s) = 0.30258 @@ -10275,7 +10889,7 @@ H2O(g) 1.09 1.225e+01 0.108 4.347e-01 4.587e-01 2.401e-02 pH = 3.051 Charge balance pe = 1.790 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 554 + Specific Conductance (µS/cm, 100°C) = 582 Density (g/cm³) = 0.99250 Volume (L) = 1.06991 Viscosity (mPa s) = 0.30463 @@ -10377,7 +10991,7 @@ H2O(g) 1.14 1.395e+01 0.099 4.587e-01 4.804e-01 2.170e-02 pH = 3.031 Charge balance pe = 1.764 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 577 + Specific Conductance (µS/cm, 100°C) = 607 Density (g/cm³) = 0.99605 Volume (L) = 1.06852 Viscosity (mPa s) = 0.30701 @@ -10479,7 +11093,7 @@ H2O(g) 1.20 1.588e+01 0.091 4.804e-01 4.991e-01 1.875e-02 pH = 3.009 Charge balance pe = 11.341 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 603 + Specific Conductance (µS/cm, 100°C) = 636 Density (g/cm³) = 1.00012 Volume (L) = 1.06679 Viscosity (mPa s) = 0.30980 @@ -10581,7 +11195,7 @@ H2O(g) 1.26 1.804e+01 0.085 4.991e-01 5.142e-01 1.511e-02 pH = 2.984 Charge balance pe = 11.364 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 633 + Specific Conductance (µS/cm, 100°C) = 669 Density (g/cm³) = 1.00480 Volume (L) = 1.06465 Viscosity (mPa s) = 0.31306 @@ -10683,7 +11297,7 @@ H2O(g) 1.31 2.044e+01 0.081 5.142e-01 5.250e-01 1.075e-02 pH = 2.958 Charge balance pe = 11.389 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 667 + Specific Conductance (µS/cm, 100°C) = 708 Density (g/cm³) = 1.01017 Volume (L) = 1.06205 Viscosity (mPa s) = 0.31689 @@ -10785,7 +11399,7 @@ H2O(g) 1.36 2.308e+01 0.078 5.250e-01 5.306e-01 5.633e-03 pH = 2.929 Charge balance pe = 11.416 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 707 + Specific Conductance (µS/cm, 100°C) = 752 Density (g/cm³) = 1.01630 Volume (L) = 1.05892 Viscosity (mPa s) = 0.32138 @@ -10887,7 +11501,7 @@ H2O(g) 1.41 2.593e+01 0.076 5.306e-01 5.304e-01 -2.391e-04 pH = 2.897 Charge balance pe = 11.445 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 753 + Specific Conductance (µS/cm, 100°C) = 803 Density (g/cm³) = 1.02323 Volume (L) = 1.05524 Viscosity (mPa s) = 0.32664 @@ -10937,11 +11551,2750 @@ O(0) 3.160e-09 **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 4. +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: 1460.80 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + 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) 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 + + C 2.133e+00 2.113e+00 + +----------------------------Description of solution---------------------------- + + 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) = 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 + + 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, 1461 atm) + + 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. + ------------------ 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 5. +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: 4.70 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + 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) -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 + + Pure water + +----------------------------Description of solution---------------------------- + + 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 = 1.107333e+02 + Total O = 5.536667e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + 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(423 K, 5 atm) + + 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 2. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +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: 30.98 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + 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) 1.41 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 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 = 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+ 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(423 K, 31 atm) + + 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 3. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +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: 55.85 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + 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) 1.70 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 3.962e-01 3.949e-01 + +----------------------------Description of solution---------------------------- + + 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 = 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+ 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(423 K, 56 atm) + + 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 4. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +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: 79.56 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + 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) 1.86 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 5.595e-01 5.572e-01 + +----------------------------Description of solution---------------------------- + + 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 = 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+ 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(423 K, 80 atm) + + 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 5. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +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: 102.37 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + 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 9.505e+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 7.026e-01 6.994e-01 + +----------------------------Description of solution---------------------------- + + 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 = 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+ 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(423 K, 102 atm) + + 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 6. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +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: 124.54 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + 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) 2.07 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 8.289e-01 8.246e-01 + +----------------------------Description of solution---------------------------- + + 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 = 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+ 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(423 K, 125 atm) + + 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 7. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +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: 146.37 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + 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) 2.14 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 9.415e-01 9.358e-01 + +----------------------------Description of solution---------------------------- + + 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 = 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+ 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(423 K, 146 atm) + + 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 8. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +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: 168.19 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + 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) 2.20 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 1.043e+00 1.036e+00 + +----------------------------Description of solution---------------------------- + + 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 = 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+ 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(423 K, 168 atm) + + 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 9. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +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: 190.35 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + 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) 2.25 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 1.137e+00 1.128e+00 + +----------------------------Description of solution---------------------------- + + 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 = 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+ 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(423 K, 190 atm) + + 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 10. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +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: 213.25 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + 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) 2.30 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 1.225e+00 1.214e+00 + +----------------------------Description of solution---------------------------- + + 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 = 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+ 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(423 K, 213 atm) + + 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 11. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +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: 237.29 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + 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) 2.35 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 1.308e+00 1.296e+00 + +----------------------------Description of solution---------------------------- + + 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 = 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+ 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(423 K, 237 atm) + + 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 12. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +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: 262.95 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + 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) 2.39 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 1.389e+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 = 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+ 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(423 K, 263 atm) + + 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 13. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +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: 290.70 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + 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) 2.44 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 1.469e+00 1.453e+00 + +----------------------------Description of solution---------------------------- + + 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 = 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+ 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(423 K, 291 atm) + + 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 14. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +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: 321.10 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + 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) 2.48 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 1.549e+00 1.530e+00 + +----------------------------Description of solution---------------------------- + + 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 = 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+ 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(423 K, 321 atm) + + 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 15. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +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: 354.75 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + 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) 2.52 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 1.630e+00 1.608e+00 + +----------------------------Description of solution---------------------------- + + 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 = 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+ 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(423 K, 355 atm) + + 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 16. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +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: 392.31 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + 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) 2.57 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 1.712e+00 1.688e+00 + +----------------------------Description of solution---------------------------- + + 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 = 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+ 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(423 K, 392 atm) + + 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 17. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +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: 434.51 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + 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) 2.61 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 1.797e+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 = 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+ 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(423 K, 435 atm) + + 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 18. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +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: 482.20 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + 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) 2.66 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 1.884e+00 1.854e+00 + +----------------------------Description of solution---------------------------- + + 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 = 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+ 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(423 K, 482 atm) + + 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 19. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +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: 536.30 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + 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) 2.70 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 1.975e+00 1.942e+00 + +----------------------------Description of solution---------------------------- + + 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 = 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+ 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(423 K, 536 atm) + + 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 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 5. +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: 597.87 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + 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) 2.75 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 2.071e+00 2.033e+00 + +----------------------------Description of solution---------------------------- + + 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 = 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+ 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(423 K, 598 atm) + + 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 21. + +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 5. +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: 668.12 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + 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) 2.80 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 2.170e+00 2.130e+00 + +----------------------------Description of solution---------------------------- + + 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 = 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+ 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(423 K, 668 atm) + + 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 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 5. +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: 748.42 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + 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) 2.85 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 2.274e+00 2.230e+00 + +----------------------------Description of solution---------------------------- + + 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 = 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+ 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(423 K, 748 atm) + + 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 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 5. +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: 840.34 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + 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) 2.90 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 2.384e+00 2.337e+00 + +----------------------------Description of solution---------------------------- + + 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 = 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+ 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 -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(423 K, 840 atm) + + 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 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 5. +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: 945.69 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + 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) 2.95 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 2.499e+00 2.449e+00 + +----------------------------Description of solution---------------------------- + + 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 = 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+ 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 -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(423 K, 946 atm) + + 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 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 5. +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: 1066.57 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + 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) 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 2.621e+00 2.567e+00 + +----------------------------Description of solution---------------------------- + + 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 = 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+ 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 -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(423 K, 1067 atm) + + 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 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 5. +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: 1205.43 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + 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) 3.06 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 2.749e+00 2.693e+00 + +----------------------------Description of solution---------------------------- + + 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 = 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+ 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 -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(423 K, 1205 atm) + + 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 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 5. +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: 1365.16 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + 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) 3.11 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 2.884e+00 2.826e+00 + +----------------------------Description of solution---------------------------- + + 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 = 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+ 1.052e-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 -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(423 K, 1365 atm) + + 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. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 6. ------------------------------------ diff --git a/ex2b.out b/ex2b.out index 2d9eb972..ec6460de 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 acc4b804..ff959210 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 1eb01521..58cf2dad 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 4a57105f..c19862ef 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 3bb55293..8138bb08 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 e0b00695..344fbc59 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 62430fd4..8cdf27c8 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 38a8cab1..bbae3a73 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