From 576b481d529b6a029304b8f6975042e138c6b4e3 Mon Sep 17 00:00:00 2001 From: Darth Vader Date: Sat, 12 Oct 2024 01:16:50 +0000 Subject: [PATCH] Squashed 'phreeqc3-examples/' changes from aea752ac..c3e23100 c3e23100 Removed extraneous files (#81) git-subtree-dir: phreeqc3-examples git-subtree-split: c3e2310011853bf7beee568fb1a14cb10d74f5fd --- examples_pc/ex1.out | 331 - examples_pc/ex10.out | 8418 ------ examples_pc/ex10.sel | 621 - examples_pc/ex11.out | 214 - examples_pc/ex11adv.sel | 101 - examples_pc/ex11trn.sel | 102 - examples_pc/ex12.out | 58 - examples_pc/ex12.sel | 124 - examples_pc/ex12a.out | 171 - examples_pc/ex12a.sel | 167 - examples_pc/ex13a.out | 336 - examples_pc/ex13a.sel | 67 - examples_pc/ex13ac.out | 847 - examples_pc/ex13b.out | 456 - examples_pc/ex13b.sel | 41 - examples_pc/ex13c.out | 776 - examples_pc/ex13c.sel | 41 - examples_pc/ex14.out | 1060 - examples_pc/ex14.sel | 202 - examples_pc/ex15.out | 218 - examples_pc/ex15.sel | 155 - examples_pc/ex15a.out | 195 - 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Input file: ..\examples\ex1 - Output file: ex1.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 1.--Add uranium and speciate seawater. - SOLUTION 1 SEAWATER FROM NORDSTROM AND OTHERS (1979) - units ppm - pH 8.22 - pe 8.451 - density 1.023 - temp 25.0 - redox O(0)/O(-2) - Ca 412.3 - Mg 1291.8 - Na 10768.0 - K 399.1 - Fe 0.002 - Mn 0.0002 pe - Si 4.28 - Cl 19353.0 - Alkalinity 141.682 as HCO3 - S(6) 2712.0 - N(5) 0.29 gfw 62.0 - N(-3) 0.03 as NH4 - U 3.3 ppb N(5)/N(-3) - O(0) 1.0 O2(g) -0.7 - SOLUTION_MASTER_SPECIES - U U+4 0.0 238.0290 238.0290 - U(4) U+4 0.0 238.0290 - U(5) UO2+ 0.0 238.0290 - U(6) UO2+2 0.0 238.0290 - SOLUTION_SPECIES - U+4 = U+4 - log_k 0.0 - U+4 + 4 H2O = U(OH)4 + 4 H+ - log_k -8.538 - delta_h 24.760 kcal - U+4 + 5 H2O = U(OH)5- + 5 H+ - log_k -13.147 - delta_h 27.580 kcal - U+4 + 2 H2O = UO2+ + 4 H+ + e- - log_k -6.432 - delta_h 31.130 kcal - U+4 + 2 H2O = UO2+2 + 4 H+ + 2 e- - log_k -9.217 - delta_h 34.430 kcal - UO2+2 + H2O = UO2OH+ + H+ - log_k -5.782 - delta_h 11.015 kcal - 2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+ - log_k -5.626 - delta_h -36.04 kcal - 3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+ - log_k -15.641 - delta_h -44.27 kcal - UO2+2 + CO3-2 = UO2CO3 - log_k 10.064 - delta_h 0.84 kcal - UO2+2 + 2CO3-2 = UO2(CO3)2-2 - log_k 16.977 - delta_h 3.48 kcal - UO2+2 + 3CO3-2 = UO2(CO3)3-4 - log_k 21.397 - delta_h -8.78 kcal - PHASES - Uraninite - UO2 + 4 H+ = U+4 + 2 H2O - log_k -3.490 - delta_h -18.630 kcal - END ------ -TITLE ------ - - Example 1.--Add uranium and speciate seawater. - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Alkalinity 2.406e-003 2.406e-003 - Ca 1.066e-002 1.066e-002 - Cl 5.657e-001 5.657e-001 - Fe 3.711e-008 3.711e-008 - K 1.058e-002 1.058e-002 - Mg 5.507e-002 5.507e-002 - Mn 3.773e-009 3.773e-009 - N(-3) 1.724e-006 1.724e-006 - N(5) 4.847e-006 4.847e-006 - Na 4.854e-001 4.854e-001 - O(0) 4.377e-004 4.377e-004 Equilibrium with O2(g) - S(6) 2.926e-002 2.926e-002 - Si 7.382e-005 7.382e-005 - U 1.437e-008 1.437e-008 - -----------------------------Description of solution---------------------------- - - pH = 8.220 - pe = 8.451 - Specific Conductance (uS/cm, 25 oC) = 53257 - Density (g/cm3) = 1.02327 - Volume (L) = 1.01473 - Activity of water = 0.981 - Ionic strength = 6.745e-001 - Mass of water (kg) = 1.000e+000 - Total carbon (mol/kg) = 2.257e-003 - Total CO2 (mol/kg) = 2.257e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 7.936e-004 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 - Iterations = 7 - Total H = 1.110149e+002 - Total O = 5.563077e+001 - ----------------------------------Redox couples--------------------------------- - - Redox couple pe Eh (volts) - - N(-3)/N(5) 4.6750 0.2766 - O(-2)/O(0) 12.4062 0.7339 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.705e-006 1.647e-006 -5.568 -5.783 -0.215 -2.63 - H+ 7.983e-009 6.026e-009 -8.098 -8.220 -0.122 0.00 - H2O 5.551e+001 9.806e-001 1.744 -0.009 0.000 18.07 -C(4) 2.257e-003 - HCO3- 1.238e-003 8.359e-004 -2.907 -3.078 -0.170 27.87 - NaHCO3 6.168e-004 7.205e-004 -3.210 -3.142 0.067 19.41 - MgHCO3+ 2.136e-004 1.343e-004 -3.670 -3.872 -0.201 5.82 - MgCO3 7.301e-005 8.527e-005 -4.137 -4.069 0.067 -17.09 - CaHCO3+ 3.717e-005 2.572e-005 -4.430 -4.590 -0.160 9.96 - CO3-2 3.128e-005 6.506e-006 -4.505 -5.187 -0.682 -0.34 - CaCO3 2.256e-005 2.636e-005 -4.647 -4.579 0.067 -14.60 - NaCO3- 1.477e-005 9.972e-006 -4.831 -5.001 -0.170 1.77 - CO2 9.887e-006 1.155e-005 -5.005 -4.937 0.067 30.26 - UO2(CO3)3-4 1.221e-008 1.143e-010 -7.913 -9.942 -2.029 (0) - UO2(CO3)2-2 2.148e-009 6.681e-010 -8.668 -9.175 -0.507 (0) - MnCO3 2.157e-010 2.519e-010 -9.666 -9.599 0.067 (0) - MnHCO3+ 5.475e-011 3.631e-011 -10.262 -10.440 -0.178 (0) - UO2CO3 1.074e-011 1.255e-011 -10.969 -10.901 0.067 (0) - FeCO3 1.498e-020 1.749e-020 -19.825 -19.757 0.067 (0) - FeHCO3+ 1.255e-020 9.369e-021 -19.902 -20.028 -0.127 (0) -Ca 1.066e-002 - Ca+2 9.645e-003 2.412e-003 -2.016 -2.618 -0.602 -16.70 - CaSO4 9.560e-004 1.117e-003 -3.020 -2.952 0.067 7.50 - CaHCO3+ 3.717e-005 2.572e-005 -4.430 -4.590 -0.160 9.96 - CaCO3 2.256e-005 2.636e-005 -4.647 -4.579 0.067 -14.60 - CaOH+ 8.721e-008 6.513e-008 -7.059 -7.186 -0.127 (0) - CaHSO4+ 5.922e-011 4.422e-011 -10.228 -10.354 -0.127 (0) -Cl 5.657e-001 - Cl- 5.657e-001 3.568e-001 -0.247 -0.448 -0.200 18.79 - MnCl+ 1.068e-009 7.086e-010 -8.971 -9.150 -0.178 7.01 - MnCl2 9.449e-011 1.104e-010 -10.025 -9.957 0.067 (0) - MnCl3- 1.635e-011 1.085e-011 -10.786 -10.965 -0.178 (0) - FeCl+2 1.519e-018 2.939e-019 -17.819 -18.532 -0.713 (0) - FeCl2+ 7.062e-019 4.684e-019 -18.151 -18.329 -0.178 (0) - FeCl+ 7.393e-020 5.521e-020 -19.131 -19.258 -0.127 (0) - FeCl3 1.431e-020 1.671e-020 -19.844 -19.777 0.067 (0) -Fe(2) 6.437e-019 - Fe+2 4.891e-019 1.121e-019 -18.311 -18.950 -0.640 -20.66 - FeCl+ 7.393e-020 5.521e-020 -19.131 -19.258 -0.127 (0) - FeSO4 4.443e-020 5.190e-020 -19.352 -19.285 0.067 (0) - FeCO3 1.498e-020 1.749e-020 -19.825 -19.757 0.067 (0) - FeHCO3+ 1.255e-020 9.369e-021 -19.902 -20.028 -0.127 (0) - FeOH+ 8.697e-021 5.768e-021 -20.061 -20.239 -0.178 (0) - Fe(OH)2 6.840e-024 7.989e-024 -23.165 -23.097 0.067 (0) - Fe(OH)3- 7.283e-026 4.830e-026 -25.138 -25.316 -0.178 (0) - FeHSO4+ 2.752e-027 2.056e-027 -26.560 -26.687 -0.127 (0) -Fe(3) 3.711e-008 - Fe(OH)3 2.771e-008 3.237e-008 -7.557 -7.490 0.067 (0) - Fe(OH)4- 7.114e-009 4.804e-009 -8.148 -8.318 -0.170 (0) - Fe(OH)2+ 2.286e-009 1.544e-009 -8.641 -8.811 -0.170 (0) - FeOH+2 1.481e-013 2.865e-014 -12.830 -13.543 -0.713 (0) - FeCl+2 1.519e-018 2.939e-019 -17.819 -18.532 -0.713 (0) - FeSO4+ 1.174e-018 7.786e-019 -17.930 -18.109 -0.178 (0) - FeCl2+ 7.062e-019 4.684e-019 -18.151 -18.329 -0.178 (0) - Fe+3 3.431e-019 2.727e-020 -18.465 -19.564 -1.100 (0) - Fe(SO4)2- 5.939e-020 4.435e-020 -19.226 -19.353 -0.127 (0) - FeCl3 1.431e-020 1.671e-020 -19.844 -19.777 0.067 (0) - Fe2(OH)2+4 2.360e-024 2.210e-026 -23.627 -25.656 -2.029 (0) - FeHSO4+2 4.039e-026 1.256e-026 -25.394 -25.901 -0.507 (0) - Fe3(OH)4+5 1.054e-029 7.129e-033 -28.977 -32.147 -3.170 (0) -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.470 -44.402 0.067 28.61 -K 1.058e-002 - K+ 1.040e-002 6.483e-003 -1.983 -2.188 -0.205 9.66 - KSO4- 1.756e-004 1.186e-004 -3.755 -3.926 -0.170 (0) -Mg 5.507e-002 - Mg+2 4.759e-002 1.374e-002 -1.322 -1.862 -0.540 -20.41 - MgSO4 7.178e-003 8.384e-003 -2.144 -2.077 0.067 5.84 - MgHCO3+ 2.136e-004 1.343e-004 -3.670 -3.872 -0.201 5.82 - MgCO3 7.301e-005 8.527e-005 -4.137 -4.069 0.067 -17.09 - MgOH+ 1.152e-005 8.116e-006 -4.939 -5.091 -0.152 (0) -Mn(2) 3.773e-009 - Mn+2 2.127e-009 4.875e-010 -8.672 -9.312 -0.640 -15.99 - MnCl+ 1.068e-009 7.086e-010 -8.971 -9.150 -0.178 7.01 - MnCO3 2.157e-010 2.519e-010 -9.666 -9.599 0.067 (0) - MnSO4 1.932e-010 2.257e-010 -9.714 -9.646 0.067 4.99 - MnCl2 9.449e-011 1.104e-010 -10.025 -9.957 0.067 (0) - MnHCO3+ 5.475e-011 3.631e-011 -10.262 -10.440 -0.178 (0) - MnCl3- 1.635e-011 1.085e-011 -10.786 -10.965 -0.178 (0) - MnOH+ 3.074e-012 2.039e-012 -11.512 -11.691 -0.178 (0) - Mn(OH)3- 5.020e-020 3.329e-020 -19.299 -19.478 -0.178 (0) - Mn(NO3)2 1.344e-020 1.570e-020 -19.871 -19.804 0.067 (0) -Mn(3) 5.354e-026 - Mn+3 5.354e-026 4.255e-027 -25.271 -26.371 -1.100 (0) -N(-3) 1.724e-006 - NH4+ 1.610e-006 9.049e-007 -5.793 -6.043 -0.250 18.44 - NH3 7.327e-008 8.558e-008 -7.135 -7.068 0.067 24.46 - NH4SO4- 4.064e-008 3.035e-008 -7.391 -7.518 -0.127 (0) -N(5) 4.847e-006 - NO3- 4.847e-006 2.845e-006 -5.314 -5.546 -0.232 30.32 - Mn(NO3)2 1.344e-020 1.570e-020 -19.871 -19.804 0.067 (0) -Na 4.854e-001 - Na+ 4.781e-001 3.431e-001 -0.320 -0.465 -0.144 -0.58 - NaSO4- 6.631e-003 4.478e-003 -2.178 -2.349 -0.170 22.62 - NaHCO3 6.168e-004 7.205e-004 -3.210 -3.142 0.067 19.41 - NaCO3- 1.477e-005 9.972e-006 -4.831 -5.001 -0.170 1.77 - NaOH 4.839e-017 5.652e-017 -16.315 -16.248 0.067 (0) -O(0) 4.377e-004 - O2 2.188e-004 2.556e-004 -3.660 -3.592 0.067 30.40 -S(6) 2.926e-002 - SO4-2 1.432e-002 2.604e-003 -1.844 -2.584 -0.740 16.99 - MgSO4 7.178e-003 8.384e-003 -2.144 -2.077 0.067 5.84 - NaSO4- 6.631e-003 4.478e-003 -2.178 -2.349 -0.170 22.62 - CaSO4 9.560e-004 1.117e-003 -3.020 -2.952 0.067 7.50 - KSO4- 1.756e-004 1.186e-004 -3.755 -3.926 -0.170 (0) - NH4SO4- 4.064e-008 3.035e-008 -7.391 -7.518 -0.127 (0) - HSO4- 2.042e-009 1.525e-009 -8.690 -8.817 -0.127 40.96 - MnSO4 1.932e-010 2.257e-010 -9.714 -9.646 0.067 4.99 - CaHSO4+ 5.922e-011 4.422e-011 -10.228 -10.354 -0.127 (0) - FeSO4+ 1.174e-018 7.786e-019 -17.930 -18.109 -0.178 (0) - Fe(SO4)2- 5.939e-020 4.435e-020 -19.226 -19.353 -0.127 (0) - FeSO4 4.443e-020 5.190e-020 -19.352 -19.285 0.067 (0) - FeHSO4+2 4.039e-026 1.256e-026 -25.394 -25.901 -0.507 (0) - FeHSO4+ 2.752e-027 2.056e-027 -26.560 -26.687 -0.127 (0) -Si 7.382e-005 - H4SiO4 7.061e-005 8.248e-005 -4.151 -4.084 0.067 52.08 - H3SiO4- 3.210e-006 2.018e-006 -5.494 -5.695 -0.201 28.72 - H2SiO4-2 1.095e-010 2.278e-011 -9.960 -10.642 -0.682 (0) -U(4) 1.830e-021 - U(OH)5- 1.830e-021 1.367e-021 -20.738 -20.864 -0.127 (0) - U(OH)4 2.922e-025 3.413e-025 -24.534 -24.467 0.067 (0) - U+4 0.000e+000 0.000e+000 -46.746 -48.775 -2.029 (0) -U(5) 2.871e-018 - UO2+ 2.871e-018 2.144e-018 -17.542 -17.669 -0.127 (0) -U(6) 1.437e-008 - UO2(CO3)3-4 1.221e-008 1.143e-010 -7.913 -9.942 -2.029 (0) - UO2(CO3)2-2 2.148e-009 6.681e-010 -8.668 -9.175 -0.507 (0) - UO2CO3 1.074e-011 1.255e-011 -10.969 -10.901 0.067 (0) - UO2OH+ 5.991e-014 4.474e-014 -13.222 -13.349 -0.127 (0) - UO2+2 5.350e-016 1.664e-016 -15.272 -15.779 -0.507 (0) - (UO2)2(OH)2+2 5.579e-021 1.736e-021 -20.253 -20.761 -0.507 (0) - (UO2)3(OH)5+ 1.610e-022 1.203e-022 -21.793 -21.920 -0.127 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.92 -5.20 -4.28 CaSO4 - Aragonite 0.53 -7.80 -8.34 CaCO3 - Calcite 0.68 -7.80 -8.48 CaCO3 - Chalcedony -0.52 -4.07 -3.55 SiO2 - Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4 - CO2(g) -3.48 -4.94 -1.46 CO2 - Dolomite 2.24 -14.85 -17.09 CaMg(CO3)2 - Fe(OH)3(a) 0.18 5.07 4.89 Fe(OH)3 - Goethite 6.08 5.08 -1.00 FeOOH - Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O - H2(g) -41.30 -44.40 -3.10 H2 - H2O(g) -1.51 -0.01 1.50 H2O - Halite -2.48 -0.91 1.57 NaCl - Hausmannite 1.57 62.60 61.03 Mn3O4 - Hematite 14.17 10.17 -4.01 Fe2O3 - Jarosite-K -7.57 -16.78 -9.21 KFe3(SO4)2(OH)6 - Manganite 2.40 27.74 25.34 MnOOH - Melanterite -19.39 -21.59 -2.21 FeSO4:7H2O - NH3(g) -8.86 -7.07 1.80 NH3 - O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. - Pyrochroite -8.09 7.11 15.20 Mn(OH)2 - Pyrolusite 6.97 48.35 41.38 MnO2:H2O - Quartz -0.09 -4.07 -3.98 SiO2 - Rhodochrosite -3.37 -14.50 -11.13 MnCO3 - Sepiolite 1.15 16.91 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -1.75 16.91 18.66 Mg2Si3O7.5OH:3H2O - Siderite -13.25 -24.14 -10.89 FeCO3 - SiO2(a) -1.35 -4.07 -2.71 SiO2 - Sylvite -3.54 -2.64 0.90 KCl - Talc 6.03 27.43 21.40 Mg3Si4O10(OH)2 - Uraninite -12.42 -15.91 -3.49 UO2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - -------------------------------- -End of Run after 0.521 Seconds. -------------------------------- - diff --git a/examples_pc/ex10.out b/examples_pc/ex10.out deleted file mode 100644 index 02abe7dd..00000000 --- a/examples_pc/ex10.out +++ /dev/null @@ -1,8418 +0,0 @@ - Input file: ..\examples\ex10 - Output file: ex10.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 10.--Solid solution of strontianite and aragonite. - PHASES - Strontianite - SrCO3 = CO3-2 + Sr+2 - log_k -9.271 - Aragonite - CaCO3 = CO3-2 + Ca+2 - log_k -8.336 - END ------ -TITLE ------ - - Example 10.--Solid solution of strontianite and aragonite. - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - SOLID_SOLUTIONS 1 - Ca(x)Sr(1-x)CO3 - comp1 Aragonite 0 - comp2 Strontianite 0 - gugg_nondimensional 3.43 -1.82 - END ---------------------------------------------- -Description of Solid Solution Ca(x)Sr(1-x)CO3 ---------------------------------------------- - - Temperature: 298.15 kelvin - A0 (dimensionless): 3.43 - A1 (dimensionless): -1.82 - A0 (kJ/mol): 8.50307 - A1 (kJ/mol): -4.51183 - - Critical mole-fraction of component 2: 0.297625 - Critical temperature: 703.036 kelvin - -(The critical temperature calculation assumes that the Guggenheim model -defined at 298.15 kelvin is valid at the critical temperature.) - - - Spinodal-gap mole fractions, component 2: 0.0654427 0.619798 - Miscibility-gap fractions, component 2: 0.0048032 0.857863 - - Eutectic Point Calculations - - Aqueous activity ratio (comp2/comp1): 0.0981043 - Log aqueous activity ratio (comp2/comp1): -1.00831 - Aqueous activity fraction of component 2: 0.0893397 - Log IAP (component 2): -9.34631 - Log IAP (component 1): -8.338 - Log Sum Pi: -8.29736 - -Local minimum in the solidus curve corresponding to a maximum -in the minimum stoichiometric saturation curve. - - Solid mole fraction of component 2: 0.198353 - Log IAP (component 2): -8.91133 - Log IAP (component 1): -8.30479 - Log Sum Pi: -8.20877 ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - - SOLUTION 1 - units mmol/kgw - pH 5.93 charge - Ca 3.932 - C 7.864 - EQUILIBRIUM_PHASES 1 - CO2(g) -0.01265 10 - Aragonite - SAVE solution 1 - END -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 7.864e-003 7.864e-003 - Ca 3.932e-003 3.932e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.969 Charge balance - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 677 - Density (g/cm3) = 0.99755 - Volume (L) = 1.00347 - Activity of water = 1.000 - Ionic strength = 1.105e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 7.864e-003 - Total CO2 (mol/kg) = 7.864e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 9.333e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 9 - Total H = 1.110200e+002 - Total O = 5.552965e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.051e-006 9.415e-007 -5.978 -6.026 -0.048 -4.03 - H+ 1.181e-008 1.075e-008 -7.928 -7.969 -0.041 0.00 - H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -75.157 -75.156 0.001 32.22 -C(4) 7.864e-003 - HCO3- 7.326e-003 6.602e-003 -2.135 -2.180 -0.045 24.70 - CaHCO3+ 2.211e-004 1.996e-004 -3.655 -3.700 -0.044 9.73 - CO2 1.592e-004 1.596e-004 -3.798 -3.797 0.001 30.26 - CaCO3 1.144e-004 1.147e-004 -3.942 -3.940 0.001 -14.60 - CO3-2 4.368e-005 2.880e-005 -4.360 -4.541 -0.181 -4.08 -Ca 3.932e-003 - Ca+2 3.596e-003 2.370e-003 -2.444 -2.625 -0.181 -17.91 - CaHCO3+ 2.211e-004 1.996e-004 -3.655 -3.700 -0.044 9.73 - CaCO3 1.144e-004 1.147e-004 -3.942 -3.940 0.001 -14.60 - CaOH+ 4.076e-008 3.659e-008 -7.390 -7.437 -0.047 (0) -H(0) 1.632e-027 - H2 8.158e-028 8.178e-028 -27.088 -27.087 0.001 28.61 -O(0) 1.243e-038 - O2 6.214e-039 6.230e-039 -38.207 -38.205 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite 1.17 -7.17 -8.34 CaCO3 - Calcite 1.31 -7.17 -8.48 CaCO3 - CH4(g) -72.31 -75.16 -2.84 CH4 - CO2(g) -2.34 -3.80 -1.46 CO2 - H2(g) -23.99 -27.09 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -35.31 -38.21 -2.89 O2 - - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Aragonite 0.00 -8.34 -8.34 1.000e+001 9.993e+000 -6.659e-003 -CO2(g) -0.01 -1.48 -1.46 1.000e+001 9.960e+000 -3.990e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.443e-002 5.443e-002 - Ca 1.059e-002 1.059e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.059 Charge balance - pe = 11.993 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1702 - Density (g/cm3) = 0.99887 - Volume (L) = 1.00686 - Activity of water = 0.999 - Ionic strength = 2.921e-002 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 2.118e-002 - Total CO2 (mol/kg) = 5.443e-002 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.696e-011 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 10 - Total H = 1.110200e+002 - Total O = 5.562944e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.966e-007 8.722e-007 -6.001 -6.059 -0.058 0.00 - OH- 1.371e-008 1.159e-008 -7.863 -7.936 -0.073 -3.95 - H2O 5.551e+001 9.989e-001 1.744 -0.000 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -121.508 -121.505 0.003 32.22 -C(4) 5.443e-002 - CO2 3.326e-002 3.348e-002 -1.478 -1.475 0.003 30.26 - HCO3- 1.989e-002 1.705e-002 -1.701 -1.768 -0.067 24.83 - CaHCO3+ 1.272e-003 1.095e-003 -2.896 -2.961 -0.065 9.77 - CaCO3 7.698e-006 7.750e-006 -5.114 -5.111 0.003 -14.60 - CO3-2 1.698e-006 9.170e-007 -5.770 -6.038 -0.268 -3.80 -Ca 1.059e-002 - Ca+2 9.313e-003 5.031e-003 -2.031 -2.298 -0.267 -17.74 - CaHCO3+ 1.272e-003 1.095e-003 -2.896 -2.961 -0.065 9.77 - CaCO3 7.698e-006 7.750e-006 -5.114 -5.111 0.003 -14.60 - CaOH+ 1.123e-009 9.562e-010 -8.949 -9.019 -0.070 (0) -H(0) 1.104e-039 - H2 5.519e-040 5.556e-040 -39.258 -39.255 0.003 28.61 -O(0) 2.677e-014 - O2 1.339e-014 1.348e-014 -13.873 -13.870 0.003 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite 0.00 -8.34 -8.34 CaCO3 - Calcite 0.14 -8.34 -8.48 CaCO3 - CH4(g) -118.66 -121.50 -2.84 CH4 - CO2(g) -0.01 -1.48 -1.46 CO2 Pressure 1.0 atm, phi 0.995. - H2(g) -36.15 -39.26 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -10.98 -13.87 -2.89 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 4. ------------------------------------- - - USE solution 1 - USE solid_solution 1 - REACTION 1 - SrCO3 1.0 - .005 in 500 steps - PRINT - reset false - user_print true - USER_PRINT - start - 10 sum = (S_S("Strontianite") + S_S("Aragonite")) - 20 if sum = 0 THEN GOTO 110 - 30 xb = S_S("Strontianite")/sum - 40 xc = S_S("Aragonite")/sum - 50 PRINT "Simulation number: ", SIM_NO - 60 PRINT "Reaction step number: ", STEP_NO - 70 PRINT "SrCO3 added: ", RXN - 80 PRINT "Log Sigma pi: ", LOG10 (ACT("CO3-2") * (ACT("Ca+2") + ACT("Sr+2"))) - 90 PRINT "XAragonite: ", xc - 100 PRINT "XStrontianite: ", xb - 110 PRINT "XCa: ", TOT("Ca")/(TOT("Ca") + TOT("Sr")) - 120 PRINT "XSr: ", TOT("Sr")/(TOT("Ca") + TOT("Sr")) - 130 PRINT "Misc 1: ", MISC1("Ca(x)Sr(1-x)CO3") - 140 PRINT "Misc 2: ", MISC2("Ca(x)Sr(1-x)CO3") - end - SELECTED_OUTPUT - file ex10.sel - reset false - reaction true - USER_PUNCH - heading lg_SigmaPi X_Arag X_Stront X_Ca_aq X_Sr_aq mol_Misc1 mol_Misc2 mol_Arag mol_Stront - start - 10 sum = (S_S("Strontianite") + S_S("Aragonite")) - 20 if sum = 0 THEN GOTO 60 - 30 xb = S_S("Strontianite")/(S_S("Strontianite") + S_S("Aragonite")) - 40 xc = S_S("Aragonite")/(S_S("Strontianite") + S_S("Aragonite")) - 50 REM Sigma Pi - 60 PUNCH LOG10(ACT("CO3-2") * (ACT("Ca+2") + ACT("Sr+2"))) - 70 PUNCH xc # Mole fraction aragonite - 80 PUNCH xb # Mole fraction strontianite - 90 PUNCH TOT("Ca")/(TOT("Ca") + TOT("Sr")) # Mole aqueous calcium - 100 PUNCH TOT("Sr")/(TOT("Ca") + TOT("Sr")) # Mole aqueous strontium - 110 x1 = MISC1("Ca(x)Sr(1-x)CO3") - 120 x2 = MISC2("Ca(x)Sr(1-x)CO3") - 130 if (xb < x1 OR xb > x2) THEN GOTO 250 - 140 nc = S_S("Aragonite") - 150 nb = S_S("Strontianite") - 160 mol2 = ((x1 - 1)/x1)*nb + nc - 170 mol2 = mol2 / ( ((x1 -1)/x1)*x2 + (1 - x2)) - 180 mol1 = (nb - mol2*x2)/x1 - 190 REM # Moles of misc. end members if in gap - 200 PUNCH mol1 - 210 PUNCH mol2 - 220 GOTO 300 - 250 REM # Moles of misc. end members if not in gap - 260 PUNCH 1e-10 - 270 PUNCH 1e-10 - 300 PUNCH S_S("Aragonite") # Moles aragonite - 310 PUNCH S_S("Strontianite") # Moles Strontianite - end - USER_GRAPH Example 10 - -headings x_Aragonite x_Srontianite - -chart_title "Aragonite-Strontianite Solid Solution" - -axis_titles "Log(SrCO3 added, in moles)" "Log(Mole fraction of component)" - -axis_scale x_axis -5 1 1 1 - -axis_scale y_axis -5 0.1 1 1 - -connect_simulations true - -start - 10 sum = (S_S("Strontianite") + S_S("Aragonite")) - 20 IF sum = 0 THEN GOTO 70 - 30 xb = S_S("Strontianite")/ sum - 40 xc = S_S("Aragonite")/ sum - 50 PLOT_XY LOG10(RXN), LOG10(xc), line_w = 2, symbol_size = 0 - 60 PLOT_XY LOG10(RXN), LOG10(xb), line_w = 2, symbol_size = 0 - 70 rem - -end - END -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 1 -SrCO3 added: 1.0000e-005 -Log Sigma pi: -8.3356e+000 -XAragonite: 9.9996e-001 -XStrontianite: 4.1861e-005 -XCa: 9.9906e-001 -XSr: 9.4386e-004 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 2 -SrCO3 added: 2.0000e-005 -Log Sigma pi: -8.3352e+000 -XAragonite: 9.9992e-001 -XStrontianite: 8.3830e-005 -XCa: 9.9811e-001 -XSr: 1.8871e-003 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 3 -SrCO3 added: 3.0000e-005 -Log Sigma pi: -8.3348e+000 -XAragonite: 9.9987e-001 -XStrontianite: 1.2591e-004 -XCa: 9.9717e-001 -XSr: 2.8296e-003 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 4 -SrCO3 added: 4.0000e-005 -Log Sigma pi: -8.3345e+000 -XAragonite: 9.9983e-001 -XStrontianite: 1.6809e-004 -XCa: 9.9623e-001 -XSr: 3.7714e-003 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 5 -SrCO3 added: 5.0000e-005 -Log Sigma pi: -8.3341e+000 -XAragonite: 9.9979e-001 -XStrontianite: 2.1039e-004 -XCa: 9.9529e-001 -XSr: 4.7126e-003 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 6 -SrCO3 added: 6.0000e-005 -Log Sigma pi: -8.3337e+000 -XAragonite: 9.9975e-001 -XStrontianite: 2.5279e-004 -XCa: 9.9435e-001 -XSr: 5.6532e-003 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 7 -SrCO3 added: 7.0000e-005 -Log Sigma pi: -8.3333e+000 -XAragonite: 9.9970e-001 -XStrontianite: 2.9531e-004 -XCa: 9.9341e-001 -XSr: 6.5930e-003 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 8 -SrCO3 added: 8.0000e-005 -Log Sigma pi: -8.3329e+000 -XAragonite: 9.9966e-001 -XStrontianite: 3.3794e-004 -XCa: 9.9247e-001 -XSr: 7.5322e-003 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 9 -SrCO3 added: 9.0000e-005 -Log Sigma pi: -8.3325e+000 -XAragonite: 9.9962e-001 -XStrontianite: 3.8068e-004 -XCa: 9.9153e-001 -XSr: 8.4707e-003 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 10 -SrCO3 added: 1.0000e-004 -Log Sigma pi: -8.3322e+000 -XAragonite: 9.9958e-001 -XStrontianite: 4.2353e-004 -XCa: 9.9059e-001 -XSr: 9.4086e-003 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 11 -SrCO3 added: 1.1000e-004 -Log Sigma pi: -8.3318e+000 -XAragonite: 9.9953e-001 -XStrontianite: 4.6649e-004 -XCa: 9.8965e-001 -XSr: 1.0346e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 12 -SrCO3 added: 1.2000e-004 -Log Sigma pi: -8.3314e+000 -XAragonite: 9.9949e-001 -XStrontianite: 5.0956e-004 -XCa: 9.8872e-001 -XSr: 1.1282e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 13 -SrCO3 added: 1.3000e-004 -Log Sigma pi: -8.3310e+000 -XAragonite: 9.9945e-001 -XStrontianite: 5.5275e-004 -XCa: 9.8778e-001 -XSr: 1.2218e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 14 -SrCO3 added: 1.4000e-004 -Log Sigma pi: -8.3306e+000 -XAragonite: 9.9940e-001 -XStrontianite: 5.9605e-004 -XCa: 9.8685e-001 -XSr: 1.3153e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 15 -SrCO3 added: 1.5000e-004 -Log Sigma pi: -8.3302e+000 -XAragonite: 9.9936e-001 -XStrontianite: 6.3947e-004 -XCa: 9.8591e-001 -XSr: 1.4088e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 16 -SrCO3 added: 1.6000e-004 -Log Sigma pi: -8.3299e+000 -XAragonite: 9.9932e-001 -XStrontianite: 6.8300e-004 -XCa: 9.8498e-001 -XSr: 1.5022e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 17 -SrCO3 added: 1.7000e-004 -Log Sigma pi: -8.3295e+000 -XAragonite: 9.9927e-001 -XStrontianite: 7.2664e-004 -XCa: 9.8405e-001 -XSr: 1.5955e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 18 -SrCO3 added: 1.8000e-004 -Log Sigma pi: -8.3291e+000 -XAragonite: 9.9923e-001 -XStrontianite: 7.7041e-004 -XCa: 9.8311e-001 -XSr: 1.6887e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 19 -SrCO3 added: 1.9000e-004 -Log Sigma pi: -8.3287e+000 -XAragonite: 9.9919e-001 -XStrontianite: 8.1428e-004 -XCa: 9.8218e-001 -XSr: 1.7819e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 20 -SrCO3 added: 2.0000e-004 -Log Sigma pi: -8.3283e+000 -XAragonite: 9.9914e-001 -XStrontianite: 8.5828e-004 -XCa: 9.8125e-001 -XSr: 1.8750e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 21 -SrCO3 added: 2.1000e-004 -Log Sigma pi: -8.3279e+000 -XAragonite: 9.9910e-001 -XStrontianite: 9.0239e-004 -XCa: 9.8032e-001 -XSr: 1.9681e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 22 -SrCO3 added: 2.2000e-004 -Log Sigma pi: -8.3275e+000 -XAragonite: 9.9905e-001 -XStrontianite: 9.4662e-004 -XCa: 9.7939e-001 -XSr: 2.0611e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 23 -SrCO3 added: 2.3000e-004 -Log Sigma pi: -8.3272e+000 -XAragonite: 9.9901e-001 -XStrontianite: 9.9096e-004 -XCa: 9.7846e-001 -XSr: 2.1540e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 24 -SrCO3 added: 2.4000e-004 -Log Sigma pi: -8.3268e+000 -XAragonite: 9.9896e-001 -XStrontianite: 1.0354e-003 -XCa: 9.7753e-001 -XSr: 2.2468e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 25 -SrCO3 added: 2.5000e-004 -Log Sigma pi: -8.3264e+000 -XAragonite: 9.9892e-001 -XStrontianite: 1.0800e-003 -XCa: 9.7660e-001 -XSr: 2.3396e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 26 -SrCO3 added: 2.6000e-004 -Log Sigma pi: -8.3260e+000 -XAragonite: 9.9888e-001 -XStrontianite: 1.1247e-003 -XCa: 9.7568e-001 -XSr: 2.4323e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 27 -SrCO3 added: 2.7000e-004 -Log Sigma pi: -8.3256e+000 -XAragonite: 9.9883e-001 -XStrontianite: 1.1695e-003 -XCa: 9.7475e-001 -XSr: 2.5250e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 28 -SrCO3 added: 2.8000e-004 -Log Sigma pi: -8.3252e+000 -XAragonite: 9.9879e-001 -XStrontianite: 1.2145e-003 -XCa: 9.7382e-001 -XSr: 2.6176e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 29 -SrCO3 added: 2.9000e-004 -Log Sigma pi: -8.3248e+000 -XAragonite: 9.9874e-001 -XStrontianite: 1.2596e-003 -XCa: 9.7290e-001 -XSr: 2.7101e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 30 -SrCO3 added: 3.0000e-004 -Log Sigma pi: -8.3245e+000 -XAragonite: 9.9870e-001 -XStrontianite: 1.3047e-003 -XCa: 9.7197e-001 -XSr: 2.8025e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 31 -SrCO3 added: 3.1000e-004 -Log Sigma pi: -8.3241e+000 -XAragonite: 9.9865e-001 -XStrontianite: 1.3501e-003 -XCa: 9.7105e-001 -XSr: 2.8949e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 32 -SrCO3 added: 3.2000e-004 -Log Sigma pi: -8.3237e+000 -XAragonite: 9.9860e-001 -XStrontianite: 1.3955e-003 -XCa: 9.7013e-001 -XSr: 2.9872e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 33 -SrCO3 added: 3.3000e-004 -Log Sigma pi: -8.3233e+000 -XAragonite: 9.9856e-001 -XStrontianite: 1.4410e-003 -XCa: 9.6921e-001 -XSr: 3.0795e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 34 -SrCO3 added: 3.4000e-004 -Log Sigma pi: -8.3229e+000 -XAragonite: 9.9851e-001 -XStrontianite: 1.4867e-003 -XCa: 9.6828e-001 -XSr: 3.1717e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 35 -SrCO3 added: 3.5000e-004 -Log Sigma pi: -8.3225e+000 -XAragonite: 9.9847e-001 -XStrontianite: 1.5325e-003 -XCa: 9.6736e-001 -XSr: 3.2638e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 36 -SrCO3 added: 3.6000e-004 -Log Sigma pi: -8.3221e+000 -XAragonite: 9.9842e-001 -XStrontianite: 1.5785e-003 -XCa: 9.6644e-001 -XSr: 3.3558e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 37 -SrCO3 added: 3.7000e-004 -Log Sigma pi: -8.3218e+000 -XAragonite: 9.9838e-001 -XStrontianite: 1.6245e-003 -XCa: 9.6552e-001 -XSr: 3.4478e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 38 -SrCO3 added: 3.8000e-004 -Log Sigma pi: -8.3214e+000 -XAragonite: 9.9833e-001 -XStrontianite: 1.6707e-003 -XCa: 9.6460e-001 -XSr: 3.5397e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 39 -SrCO3 added: 3.9000e-004 -Log Sigma pi: -8.3210e+000 -XAragonite: 9.9828e-001 -XStrontianite: 1.7170e-003 -XCa: 9.6368e-001 -XSr: 3.6316e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 40 -SrCO3 added: 4.0000e-004 -Log Sigma pi: -8.3206e+000 -XAragonite: 9.9824e-001 -XStrontianite: 1.7634e-003 -XCa: 9.6277e-001 -XSr: 3.7234e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 41 -SrCO3 added: 4.1000e-004 -Log Sigma pi: -8.3202e+000 -XAragonite: 9.9819e-001 -XStrontianite: 1.8100e-003 -XCa: 9.6185e-001 -XSr: 3.8151e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 42 -SrCO3 added: 4.2000e-004 -Log Sigma pi: -8.3198e+000 -XAragonite: 9.9814e-001 -XStrontianite: 1.8567e-003 -XCa: 9.6093e-001 -XSr: 3.9067e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 43 -SrCO3 added: 4.3000e-004 -Log Sigma pi: -8.3194e+000 -XAragonite: 9.9810e-001 -XStrontianite: 1.9035e-003 -XCa: 9.6002e-001 -XSr: 3.9983e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 44 -SrCO3 added: 4.4000e-004 -Log Sigma pi: -8.3191e+000 -XAragonite: 9.9805e-001 -XStrontianite: 1.9505e-003 -XCa: 9.5910e-001 -XSr: 4.0898e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 45 -SrCO3 added: 4.5000e-004 -Log Sigma pi: -8.3187e+000 -XAragonite: 9.9800e-001 -XStrontianite: 1.9975e-003 -XCa: 9.5819e-001 -XSr: 4.1813e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 46 -SrCO3 added: 4.6000e-004 -Log Sigma pi: -8.3183e+000 -XAragonite: 9.9796e-001 -XStrontianite: 2.0448e-003 -XCa: 9.5727e-001 -XSr: 4.2727e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 47 -SrCO3 added: 4.7000e-004 -Log Sigma pi: -8.3179e+000 -XAragonite: 9.9791e-001 -XStrontianite: 2.0921e-003 -XCa: 9.5636e-001 -XSr: 4.3640e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 48 -SrCO3 added: 4.8000e-004 -Log Sigma pi: -8.3175e+000 -XAragonite: 9.9786e-001 -XStrontianite: 2.1396e-003 -XCa: 9.5545e-001 -XSr: 4.4552e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 49 -SrCO3 added: 4.9000e-004 -Log Sigma pi: -8.3171e+000 -XAragonite: 9.9781e-001 -XStrontianite: 2.1872e-003 -XCa: 9.5454e-001 -XSr: 4.5464e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 50 -SrCO3 added: 5.0000e-004 -Log Sigma pi: -8.3167e+000 -XAragonite: 9.9777e-001 -XStrontianite: 2.2349e-003 -XCa: 9.5362e-001 -XSr: 4.6375e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 51 -SrCO3 added: 5.1000e-004 -Log Sigma pi: -8.3164e+000 -XAragonite: 9.9772e-001 -XStrontianite: 2.2828e-003 -XCa: 9.5271e-001 -XSr: 4.7286e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 52 -SrCO3 added: 5.2000e-004 -Log Sigma pi: -8.3160e+000 -XAragonite: 9.9767e-001 -XStrontianite: 2.3308e-003 -XCa: 9.5180e-001 -XSr: 4.8196e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 53 -SrCO3 added: 5.3000e-004 -Log Sigma pi: -8.3156e+000 -XAragonite: 9.9762e-001 -XStrontianite: 2.3790e-003 -XCa: 9.5090e-001 -XSr: 4.9105e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 54 -SrCO3 added: 5.4000e-004 -Log Sigma pi: -8.3152e+000 -XAragonite: 9.9757e-001 -XStrontianite: 2.4272e-003 -XCa: 9.4999e-001 -XSr: 5.0013e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 55 -SrCO3 added: 5.5000e-004 -Log Sigma pi: -8.3148e+000 -XAragonite: 9.9752e-001 -XStrontianite: 2.4756e-003 -XCa: 9.4908e-001 -XSr: 5.0921e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 56 -SrCO3 added: 5.6000e-004 -Log Sigma pi: -8.3144e+000 -XAragonite: 9.9748e-001 -XStrontianite: 2.5242e-003 -XCa: 9.4817e-001 -XSr: 5.1828e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 57 -SrCO3 added: 5.7000e-004 -Log Sigma pi: -8.3140e+000 -XAragonite: 9.9743e-001 -XStrontianite: 2.5729e-003 -XCa: 9.4727e-001 -XSr: 5.2735e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 58 -SrCO3 added: 5.8000e-004 -Log Sigma pi: -8.3136e+000 -XAragonite: 9.9738e-001 -XStrontianite: 2.6217e-003 -XCa: 9.4636e-001 -XSr: 5.3641e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 59 -SrCO3 added: 5.9000e-004 -Log Sigma pi: -8.3133e+000 -XAragonite: 9.9733e-001 -XStrontianite: 2.6707e-003 -XCa: 9.4545e-001 -XSr: 5.4546e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 60 -SrCO3 added: 6.0000e-004 -Log Sigma pi: -8.3129e+000 -XAragonite: 9.9728e-001 -XStrontianite: 2.7198e-003 -XCa: 9.4455e-001 -XSr: 5.5450e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 61 -SrCO3 added: 6.1000e-004 -Log Sigma pi: -8.3125e+000 -XAragonite: 9.9723e-001 -XStrontianite: 2.7690e-003 -XCa: 9.4365e-001 -XSr: 5.6354e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 62 -SrCO3 added: 6.2000e-004 -Log Sigma pi: -8.3121e+000 -XAragonite: 9.9718e-001 -XStrontianite: 2.8184e-003 -XCa: 9.4274e-001 -XSr: 5.7257e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 63 -SrCO3 added: 6.3000e-004 -Log Sigma pi: -8.3117e+000 -XAragonite: 9.9713e-001 -XStrontianite: 2.8680e-003 -XCa: 9.4184e-001 -XSr: 5.8160e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 64 -SrCO3 added: 6.4000e-004 -Log Sigma pi: -8.3113e+000 -XAragonite: 9.9708e-001 -XStrontianite: 2.9176e-003 -XCa: 9.4094e-001 -XSr: 5.9062e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 65 -SrCO3 added: 6.5000e-004 -Log Sigma pi: -8.3109e+000 -XAragonite: 9.9703e-001 -XStrontianite: 2.9674e-003 -XCa: 9.4004e-001 -XSr: 5.9963e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 66 -SrCO3 added: 6.6000e-004 -Log Sigma pi: -8.3105e+000 -XAragonite: 9.9698e-001 -XStrontianite: 3.0174e-003 -XCa: 9.3914e-001 -XSr: 6.0863e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 67 -SrCO3 added: 6.7000e-004 -Log Sigma pi: -8.3102e+000 -XAragonite: 9.9693e-001 -XStrontianite: 3.0675e-003 -XCa: 9.3824e-001 -XSr: 6.1763e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 68 -SrCO3 added: 6.8000e-004 -Log Sigma pi: -8.3098e+000 -XAragonite: 9.9688e-001 -XStrontianite: 3.1178e-003 -XCa: 9.3734e-001 -XSr: 6.2662e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 69 -SrCO3 added: 6.9000e-004 -Log Sigma pi: -8.3094e+000 -XAragonite: 9.9683e-001 -XStrontianite: 3.1681e-003 -XCa: 9.3644e-001 -XSr: 6.3561e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 70 -SrCO3 added: 7.0000e-004 -Log Sigma pi: -8.3090e+000 -XAragonite: 9.9678e-001 -XStrontianite: 3.2187e-003 -XCa: 9.3554e-001 -XSr: 6.4459e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 71 -SrCO3 added: 7.1000e-004 -Log Sigma pi: -8.3086e+000 -XAragonite: 9.9673e-001 -XStrontianite: 3.2694e-003 -XCa: 9.3464e-001 -XSr: 6.5356e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 72 -SrCO3 added: 7.2000e-004 -Log Sigma pi: -8.3082e+000 -XAragonite: 9.9668e-001 -XStrontianite: 3.3202e-003 -XCa: 9.3375e-001 -XSr: 6.6253e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 73 -SrCO3 added: 7.3000e-004 -Log Sigma pi: -8.3078e+000 -XAragonite: 9.9663e-001 -XStrontianite: 3.3712e-003 -XCa: 9.3285e-001 -XSr: 6.7148e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 74 -SrCO3 added: 7.4000e-004 -Log Sigma pi: -8.3074e+000 -XAragonite: 9.9658e-001 -XStrontianite: 3.4223e-003 -XCa: 9.3196e-001 -XSr: 6.8044e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 75 -SrCO3 added: 7.5000e-004 -Log Sigma pi: -8.3071e+000 -XAragonite: 9.9653e-001 -XStrontianite: 3.4736e-003 -XCa: 9.3106e-001 -XSr: 6.8938e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 76 -SrCO3 added: 7.6000e-004 -Log Sigma pi: -8.3067e+000 -XAragonite: 9.9647e-001 -XStrontianite: 3.5250e-003 -XCa: 9.3017e-001 -XSr: 6.9832e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 77 -SrCO3 added: 7.7000e-004 -Log Sigma pi: -8.3063e+000 -XAragonite: 9.9642e-001 -XStrontianite: 3.5766e-003 -XCa: 9.2927e-001 -XSr: 7.0725e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 78 -SrCO3 added: 7.8000e-004 -Log Sigma pi: -8.3059e+000 -XAragonite: 9.9637e-001 -XStrontianite: 3.6283e-003 -XCa: 9.2838e-001 -XSr: 7.1618e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 79 -SrCO3 added: 7.9000e-004 -Log Sigma pi: -8.3055e+000 -XAragonite: 9.9632e-001 -XStrontianite: 3.6802e-003 -XCa: 9.2749e-001 -XSr: 7.2510e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 80 -SrCO3 added: 8.0000e-004 -Log Sigma pi: -8.3051e+000 -XAragonite: 9.9627e-001 -XStrontianite: 3.7323e-003 -XCa: 9.2660e-001 -XSr: 7.3401e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 81 -SrCO3 added: 8.1000e-004 -Log Sigma pi: -8.3047e+000 -XAragonite: 9.9622e-001 -XStrontianite: 3.7845e-003 -XCa: 9.2571e-001 -XSr: 7.4291e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 82 -SrCO3 added: 8.2000e-004 -Log Sigma pi: -8.3043e+000 -XAragonite: 9.9616e-001 -XStrontianite: 3.8368e-003 -XCa: 9.2482e-001 -XSr: 7.5181e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 83 -SrCO3 added: 8.3000e-004 -Log Sigma pi: -8.3039e+000 -XAragonite: 9.9611e-001 -XStrontianite: 3.8893e-003 -XCa: 9.2393e-001 -XSr: 7.6070e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 84 -SrCO3 added: 8.4000e-004 -Log Sigma pi: -8.3036e+000 -XAragonite: 9.9606e-001 -XStrontianite: 3.9420e-003 -XCa: 9.2304e-001 -XSr: 7.6959e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 85 -SrCO3 added: 8.5000e-004 -Log Sigma pi: -8.3032e+000 -XAragonite: 9.9601e-001 -XStrontianite: 3.9948e-003 -XCa: 9.2215e-001 -XSr: 7.7847e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 86 -SrCO3 added: 8.6000e-004 -Log Sigma pi: -8.3028e+000 -XAragonite: 9.9595e-001 -XStrontianite: 4.0478e-003 -XCa: 9.2127e-001 -XSr: 7.8734e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 87 -SrCO3 added: 8.7000e-004 -Log Sigma pi: -8.3024e+000 -XAragonite: 9.9590e-001 -XStrontianite: 4.1009e-003 -XCa: 9.2038e-001 -XSr: 7.9621e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 88 -SrCO3 added: 8.8000e-004 -Log Sigma pi: -8.3020e+000 -XAragonite: 9.9585e-001 -XStrontianite: 4.1542e-003 -XCa: 9.1949e-001 -XSr: 8.0506e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 89 -SrCO3 added: 8.9000e-004 -Log Sigma pi: -8.3016e+000 -XAragonite: 9.9579e-001 -XStrontianite: 4.2077e-003 -XCa: 9.1861e-001 -XSr: 8.1392e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 90 -SrCO3 added: 9.0000e-004 -Log Sigma pi: -8.3012e+000 -XAragonite: 9.9574e-001 -XStrontianite: 4.2613e-003 -XCa: 9.1772e-001 -XSr: 8.2276e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 91 -SrCO3 added: 9.1000e-004 -Log Sigma pi: -8.3008e+000 -XAragonite: 9.9568e-001 -XStrontianite: 4.3151e-003 -XCa: 9.1684e-001 -XSr: 8.3160e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 92 -SrCO3 added: 9.2000e-004 -Log Sigma pi: -8.3004e+000 -XAragonite: 9.9563e-001 -XStrontianite: 4.3690e-003 -XCa: 9.1596e-001 -XSr: 8.4043e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 93 -SrCO3 added: 9.3000e-004 -Log Sigma pi: -8.3001e+000 -XAragonite: 9.9558e-001 -XStrontianite: 4.4231e-003 -XCa: 9.1507e-001 -XSr: 8.4926e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 94 -SrCO3 added: 9.4000e-004 -Log Sigma pi: -8.2997e+000 -XAragonite: 9.9552e-001 -XStrontianite: 4.4774e-003 -XCa: 9.1419e-001 -XSr: 8.5808e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 95 -SrCO3 added: 9.5000e-004 -Log Sigma pi: -8.2993e+000 -XAragonite: 9.9547e-001 -XStrontianite: 4.5319e-003 -XCa: 9.1331e-001 -XSr: 8.6689e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 96 -SrCO3 added: 9.6000e-004 -Log Sigma pi: -8.2989e+000 -XAragonite: 9.9541e-001 -XStrontianite: 4.5865e-003 -XCa: 9.1243e-001 -XSr: 8.7570e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 97 -SrCO3 added: 9.7000e-004 -Log Sigma pi: -8.2985e+000 -XAragonite: 9.9536e-001 -XStrontianite: 4.6412e-003 -XCa: 9.1155e-001 -XSr: 8.8449e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 98 -SrCO3 added: 9.8000e-004 -Log Sigma pi: -8.2981e+000 -XAragonite: 9.9530e-001 -XStrontianite: 4.6962e-003 -XCa: 9.1067e-001 -XSr: 8.9329e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 99 -SrCO3 added: 9.9000e-004 -Log Sigma pi: -8.2977e+000 -XAragonite: 9.9525e-001 -XStrontianite: 4.7513e-003 -XCa: 9.0979e-001 -XSr: 9.0207e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 100 -SrCO3 added: 1.0000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 9.9426e-001 -XStrontianite: 5.7398e-003 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 101 -SrCO3 added: 1.0100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 9.7912e-001 -XStrontianite: 2.0883e-002 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 102 -SrCO3 added: 1.0200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 9.6443e-001 -XStrontianite: 3.5571e-002 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 103 -SrCO3 added: 1.0300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 9.5017e-001 -XStrontianite: 4.9826e-002 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 104 -SrCO3 added: 1.0400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 9.3633e-001 -XStrontianite: 6.3665e-002 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 105 -SrCO3 added: 1.0500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 9.2289e-001 -XStrontianite: 7.7107e-002 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 106 -SrCO3 added: 1.0600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 9.0983e-001 -XStrontianite: 9.0168e-002 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 107 -SrCO3 added: 1.0700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 8.9713e-001 -XStrontianite: 1.0287e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 108 -SrCO3 added: 1.0800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 8.8479e-001 -XStrontianite: 1.1521e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 109 -SrCO3 added: 1.0900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 8.7278e-001 -XStrontianite: 1.2722e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 110 -SrCO3 added: 1.1000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 8.6109e-001 -XStrontianite: 1.3891e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 111 -SrCO3 added: 1.1100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 8.4970e-001 -XStrontianite: 1.5030e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 112 -SrCO3 added: 1.1200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 8.3862e-001 -XStrontianite: 1.6138e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 113 -SrCO3 added: 1.1300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 8.2782e-001 -XStrontianite: 1.7218e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 114 -SrCO3 added: 1.1400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 8.1730e-001 -XStrontianite: 1.8270e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 115 -SrCO3 added: 1.1500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 8.0704e-001 -XStrontianite: 1.9296e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 116 -SrCO3 added: 1.1600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 7.9703e-001 -XStrontianite: 2.0297e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 117 -SrCO3 added: 1.1700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 7.8727e-001 -XStrontianite: 2.1273e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 118 -SrCO3 added: 1.1800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 7.7775e-001 -XStrontianite: 2.2225e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 119 -SrCO3 added: 1.1900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 7.6845e-001 -XStrontianite: 2.3155e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 120 -SrCO3 added: 1.2000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 7.5937e-001 -XStrontianite: 2.4063e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 121 -SrCO3 added: 1.2100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 7.5051e-001 -XStrontianite: 2.4949e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 122 -SrCO3 added: 1.2200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 7.4185e-001 -XStrontianite: 2.5815e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 123 -SrCO3 added: 1.2300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 7.3338e-001 -XStrontianite: 2.6662e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 124 -SrCO3 added: 1.2400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 7.2511e-001 -XStrontianite: 2.7489e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 125 -SrCO3 added: 1.2500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 7.1702e-001 -XStrontianite: 2.8298e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 126 -SrCO3 added: 1.2600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 7.0911e-001 -XStrontianite: 2.9089e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 127 -SrCO3 added: 1.2700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 7.0138e-001 -XStrontianite: 2.9862e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 128 -SrCO3 added: 1.2800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 6.9381e-001 -XStrontianite: 3.0619e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 129 -SrCO3 added: 1.2900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 6.8640e-001 -XStrontianite: 3.1360e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 130 -SrCO3 added: 1.3000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 6.7915e-001 -XStrontianite: 3.2085e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 131 -SrCO3 added: 1.3100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 6.7205e-001 -XStrontianite: 3.2795e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 132 -SrCO3 added: 1.3200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 6.6510e-001 -XStrontianite: 3.3490e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 133 -SrCO3 added: 1.3300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 6.5829e-001 -XStrontianite: 3.4171e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 134 -SrCO3 added: 1.3400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 6.5161e-001 -XStrontianite: 3.4839e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 135 -SrCO3 added: 1.3500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 6.4508e-001 -XStrontianite: 3.5492e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 136 -SrCO3 added: 1.3600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 6.3867e-001 -XStrontianite: 3.6133e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 137 -SrCO3 added: 1.3700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 6.3238e-001 -XStrontianite: 3.6762e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 138 -SrCO3 added: 1.3800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 6.2622e-001 -XStrontianite: 3.7378e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 139 -SrCO3 added: 1.3900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 6.2018e-001 -XStrontianite: 3.7982e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 140 -SrCO3 added: 1.4000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 6.1426e-001 -XStrontianite: 3.8574e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 141 -SrCO3 added: 1.4100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 6.0844e-001 -XStrontianite: 3.9156e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 142 -SrCO3 added: 1.4200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 6.0274e-001 -XStrontianite: 3.9726e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 143 -SrCO3 added: 1.4300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.9714e-001 -XStrontianite: 4.0286e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 144 -SrCO3 added: 1.4400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.9164e-001 -XStrontianite: 4.0836e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 145 -SrCO3 added: 1.4500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.8625e-001 -XStrontianite: 4.1375e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 146 -SrCO3 added: 1.4600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.8095e-001 -XStrontianite: 4.1905e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 147 -SrCO3 added: 1.4700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.7575e-001 -XStrontianite: 4.2425e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 148 -SrCO3 added: 1.4800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.7064e-001 -XStrontianite: 4.2936e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 149 -SrCO3 added: 1.4900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.6562e-001 -XStrontianite: 4.3438e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 150 -SrCO3 added: 1.5000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.6068e-001 -XStrontianite: 4.3932e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 151 -SrCO3 added: 1.5100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.5584e-001 -XStrontianite: 4.4416e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 152 -SrCO3 added: 1.5200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.5107e-001 -XStrontianite: 4.4893e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 153 -SrCO3 added: 1.5300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.4639e-001 -XStrontianite: 4.5361e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 154 -SrCO3 added: 1.5400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.4178e-001 -XStrontianite: 4.5822e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 155 -SrCO3 added: 1.5500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.3726e-001 -XStrontianite: 4.6274e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 156 -SrCO3 added: 1.5600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.3280e-001 -XStrontianite: 4.6720e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 157 -SrCO3 added: 1.5700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.2842e-001 -XStrontianite: 4.7158e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 158 -SrCO3 added: 1.5800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.2412e-001 -XStrontianite: 4.7588e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 159 -SrCO3 added: 1.5900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.1988e-001 -XStrontianite: 4.8012e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 160 -SrCO3 added: 1.6000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.1571e-001 -XStrontianite: 4.8429e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 161 -SrCO3 added: 1.6100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.1160e-001 -XStrontianite: 4.8840e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 162 -SrCO3 added: 1.6200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.0756e-001 -XStrontianite: 4.9244e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 163 -SrCO3 added: 1.6300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.0359e-001 -XStrontianite: 4.9641e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 164 -SrCO3 added: 1.6400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.9967e-001 -XStrontianite: 5.0033e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 165 -SrCO3 added: 1.6500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.9582e-001 -XStrontianite: 5.0418e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 166 -SrCO3 added: 1.6600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.9202e-001 -XStrontianite: 5.0798e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 167 -SrCO3 added: 1.6700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.8829e-001 -XStrontianite: 5.1171e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 168 -SrCO3 added: 1.6800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.8461e-001 -XStrontianite: 5.1539e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 169 -SrCO3 added: 1.6900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.8098e-001 -XStrontianite: 5.1902e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 170 -SrCO3 added: 1.7000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.7741e-001 -XStrontianite: 5.2259e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 171 -SrCO3 added: 1.7100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.7389e-001 -XStrontianite: 5.2611e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 172 -SrCO3 added: 1.7200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.7042e-001 -XStrontianite: 5.2958e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 173 -SrCO3 added: 1.7300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.6700e-001 -XStrontianite: 5.3300e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 174 -SrCO3 added: 1.7400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.6364e-001 -XStrontianite: 5.3636e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 175 -SrCO3 added: 1.7500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.6032e-001 -XStrontianite: 5.3968e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 176 -SrCO3 added: 1.7600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.5704e-001 -XStrontianite: 5.4296e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 177 -SrCO3 added: 1.7700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.5382e-001 -XStrontianite: 5.4618e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 178 -SrCO3 added: 1.7800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.5064e-001 -XStrontianite: 5.4936e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 179 -SrCO3 added: 1.7900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.4750e-001 -XStrontianite: 5.5250e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 180 -SrCO3 added: 1.8000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.4441e-001 -XStrontianite: 5.5559e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 181 -SrCO3 added: 1.8100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.4136e-001 -XStrontianite: 5.5864e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 182 -SrCO3 added: 1.8200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.3835e-001 -XStrontianite: 5.6165e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 183 -SrCO3 added: 1.8300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.3538e-001 -XStrontianite: 5.6462e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 184 -SrCO3 added: 1.8400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.3245e-001 -XStrontianite: 5.6755e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 185 -SrCO3 added: 1.8500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.2956e-001 -XStrontianite: 5.7044e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 186 -SrCO3 added: 1.8600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.2671e-001 -XStrontianite: 5.7329e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 187 -SrCO3 added: 1.8700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.2389e-001 -XStrontianite: 5.7611e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 188 -SrCO3 added: 1.8800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.2112e-001 -XStrontianite: 5.7888e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 189 -SrCO3 added: 1.8900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.1838e-001 -XStrontianite: 5.8162e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 190 -SrCO3 added: 1.9000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.1567e-001 -XStrontianite: 5.8433e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 191 -SrCO3 added: 1.9100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.1300e-001 -XStrontianite: 5.8700e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 192 -SrCO3 added: 1.9200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.1037e-001 -XStrontianite: 5.8963e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 193 -SrCO3 added: 1.9300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.0776e-001 -XStrontianite: 5.9224e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 194 -SrCO3 added: 1.9400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.0519e-001 -XStrontianite: 5.9481e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 195 -SrCO3 added: 1.9500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.0265e-001 -XStrontianite: 5.9735e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 196 -SrCO3 added: 1.9600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.0015e-001 -XStrontianite: 5.9985e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 197 -SrCO3 added: 1.9700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.9767e-001 -XStrontianite: 6.0233e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 198 -SrCO3 added: 1.9800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.9523e-001 -XStrontianite: 6.0477e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 199 -SrCO3 added: 1.9900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.9281e-001 -XStrontianite: 6.0719e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 200 -SrCO3 added: 2.0000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.9043e-001 -XStrontianite: 6.0957e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 201 -SrCO3 added: 2.0100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.8807e-001 -XStrontianite: 6.1193e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 202 -SrCO3 added: 2.0200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.8574e-001 -XStrontianite: 6.1426e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 203 -SrCO3 added: 2.0300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.8344e-001 -XStrontianite: 6.1656e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 204 -SrCO3 added: 2.0400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.8117e-001 -XStrontianite: 6.1883e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 205 -SrCO3 added: 2.0500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.7892e-001 -XStrontianite: 6.2108e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 206 -SrCO3 added: 2.0600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.7670e-001 -XStrontianite: 6.2330e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 207 -SrCO3 added: 2.0700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.7451e-001 -XStrontianite: 6.2549e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 208 -SrCO3 added: 2.0800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.7234e-001 -XStrontianite: 6.2766e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 209 -SrCO3 added: 2.0900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.7019e-001 -XStrontianite: 6.2981e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 210 -SrCO3 added: 2.1000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.6807e-001 -XStrontianite: 6.3193e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 211 -SrCO3 added: 2.1100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.6598e-001 -XStrontianite: 6.3402e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 212 -SrCO3 added: 2.1200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.6391e-001 -XStrontianite: 6.3609e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 213 -SrCO3 added: 2.1300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.6186e-001 -XStrontianite: 6.3814e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 214 -SrCO3 added: 2.1400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.5983e-001 -XStrontianite: 6.4017e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 215 -SrCO3 added: 2.1500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.5783e-001 -XStrontianite: 6.4217e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 216 -SrCO3 added: 2.1600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.5585e-001 -XStrontianite: 6.4415e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 217 -SrCO3 added: 2.1700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.5389e-001 -XStrontianite: 6.4611e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 218 -SrCO3 added: 2.1800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.5195e-001 -XStrontianite: 6.4805e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 219 -SrCO3 added: 2.1900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.5004e-001 -XStrontianite: 6.4996e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 220 -SrCO3 added: 2.2000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.4814e-001 -XStrontianite: 6.5186e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 221 -SrCO3 added: 2.2100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.4627e-001 -XStrontianite: 6.5373e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 222 -SrCO3 added: 2.2200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.4441e-001 -XStrontianite: 6.5559e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 223 -SrCO3 added: 2.2300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.4258e-001 -XStrontianite: 6.5742e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 224 -SrCO3 added: 2.2400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.4076e-001 -XStrontianite: 6.5924e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 225 -SrCO3 added: 2.2500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.3896e-001 -XStrontianite: 6.6104e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 226 -SrCO3 added: 2.2600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.3718e-001 -XStrontianite: 6.6282e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 227 -SrCO3 added: 2.2700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.3543e-001 -XStrontianite: 6.6457e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 228 -SrCO3 added: 2.2800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.3368e-001 -XStrontianite: 6.6632e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 229 -SrCO3 added: 2.2900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.3196e-001 -XStrontianite: 6.6804e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 230 -SrCO3 added: 2.3000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.3026e-001 -XStrontianite: 6.6974e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 231 -SrCO3 added: 2.3100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.2857e-001 -XStrontianite: 6.7143e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 232 -SrCO3 added: 2.3200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.2690e-001 -XStrontianite: 6.7310e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 233 -SrCO3 added: 2.3300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.2524e-001 -XStrontianite: 6.7476e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 234 -SrCO3 added: 2.3400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.2361e-001 -XStrontianite: 6.7639e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 235 -SrCO3 added: 2.3500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.2199e-001 -XStrontianite: 6.7801e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 236 -SrCO3 added: 2.3600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.2038e-001 -XStrontianite: 6.7962e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 237 -SrCO3 added: 2.3700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.1879e-001 -XStrontianite: 6.8121e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 238 -SrCO3 added: 2.3800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.1722e-001 -XStrontianite: 6.8278e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 239 -SrCO3 added: 2.3900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.1566e-001 -XStrontianite: 6.8434e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 240 -SrCO3 added: 2.4000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.1412e-001 -XStrontianite: 6.8588e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 241 -SrCO3 added: 2.4100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.1259e-001 -XStrontianite: 6.8741e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 242 -SrCO3 added: 2.4200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.1108e-001 -XStrontianite: 6.8892e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 243 -SrCO3 added: 2.4300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.0958e-001 -XStrontianite: 6.9042e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 244 -SrCO3 added: 2.4400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.0810e-001 -XStrontianite: 6.9190e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 245 -SrCO3 added: 2.4500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.0663e-001 -XStrontianite: 6.9337e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 246 -SrCO3 added: 2.4600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.0517e-001 -XStrontianite: 6.9483e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 247 -SrCO3 added: 2.4700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.0373e-001 -XStrontianite: 6.9627e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 248 -SrCO3 added: 2.4800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.0230e-001 -XStrontianite: 6.9770e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 249 -SrCO3 added: 2.4900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.0089e-001 -XStrontianite: 6.9911e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 250 -SrCO3 added: 2.5000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.9949e-001 -XStrontianite: 7.0051e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 251 -SrCO3 added: 2.5100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.9810e-001 -XStrontianite: 7.0190e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 252 -SrCO3 added: 2.5200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.9672e-001 -XStrontianite: 7.0328e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 253 -SrCO3 added: 2.5300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.9536e-001 -XStrontianite: 7.0464e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 254 -SrCO3 added: 2.5400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.9401e-001 -XStrontianite: 7.0599e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 255 -SrCO3 added: 2.5500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.9267e-001 -XStrontianite: 7.0733e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 256 -SrCO3 added: 2.5600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.9134e-001 -XStrontianite: 7.0866e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 257 -SrCO3 added: 2.5700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.9003e-001 -XStrontianite: 7.0997e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 258 -SrCO3 added: 2.5800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.8873e-001 -XStrontianite: 7.1127e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 259 -SrCO3 added: 2.5900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.8743e-001 -XStrontianite: 7.1257e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 260 -SrCO3 added: 2.6000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.8615e-001 -XStrontianite: 7.1385e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 261 -SrCO3 added: 2.6100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.8489e-001 -XStrontianite: 7.1511e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 262 -SrCO3 added: 2.6200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.8363e-001 -XStrontianite: 7.1637e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 263 -SrCO3 added: 2.6300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.8238e-001 -XStrontianite: 7.1762e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 264 -SrCO3 added: 2.6400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.8115e-001 -XStrontianite: 7.1885e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 265 -SrCO3 added: 2.6500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.7992e-001 -XStrontianite: 7.2008e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 266 -SrCO3 added: 2.6600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.7871e-001 -XStrontianite: 7.2129e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 267 -SrCO3 added: 2.6700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.7751e-001 -XStrontianite: 7.2249e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 268 -SrCO3 added: 2.6800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.7632e-001 -XStrontianite: 7.2368e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 269 -SrCO3 added: 2.6900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.7513e-001 -XStrontianite: 7.2487e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 270 -SrCO3 added: 2.7000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.7396e-001 -XStrontianite: 7.2604e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 271 -SrCO3 added: 2.7100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.7280e-001 -XStrontianite: 7.2720e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 272 -SrCO3 added: 2.7200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.7165e-001 -XStrontianite: 7.2835e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 273 -SrCO3 added: 2.7300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.7050e-001 -XStrontianite: 7.2950e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 274 -SrCO3 added: 2.7400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.6937e-001 -XStrontianite: 7.3063e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 275 -SrCO3 added: 2.7500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.6824e-001 -XStrontianite: 7.3176e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 276 -SrCO3 added: 2.7600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.6713e-001 -XStrontianite: 7.3287e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 277 -SrCO3 added: 2.7700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.6602e-001 -XStrontianite: 7.3398e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 278 -SrCO3 added: 2.7800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.6493e-001 -XStrontianite: 7.3507e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 279 -SrCO3 added: 2.7900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.6384e-001 -XStrontianite: 7.3616e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 280 -SrCO3 added: 2.8000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.6276e-001 -XStrontianite: 7.3724e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 281 -SrCO3 added: 2.8100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.6169e-001 -XStrontianite: 7.3831e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 282 -SrCO3 added: 2.8200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.6063e-001 -XStrontianite: 7.3937e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 283 -SrCO3 added: 2.8300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.5958e-001 -XStrontianite: 7.4042e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 284 -SrCO3 added: 2.8400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.5854e-001 -XStrontianite: 7.4146e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 285 -SrCO3 added: 2.8500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.5750e-001 -XStrontianite: 7.4250e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 286 -SrCO3 added: 2.8600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.5647e-001 -XStrontianite: 7.4353e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 287 -SrCO3 added: 2.8700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.5545e-001 -XStrontianite: 7.4455e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 288 -SrCO3 added: 2.8800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.5444e-001 -XStrontianite: 7.4556e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 289 -SrCO3 added: 2.8900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.5344e-001 -XStrontianite: 7.4656e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 290 -SrCO3 added: 2.9000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.5244e-001 -XStrontianite: 7.4756e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 291 -SrCO3 added: 2.9100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.5146e-001 -XStrontianite: 7.4854e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 292 -SrCO3 added: 2.9200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.5048e-001 -XStrontianite: 7.4952e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 293 -SrCO3 added: 2.9300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.4951e-001 -XStrontianite: 7.5049e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 294 -SrCO3 added: 2.9400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.4854e-001 -XStrontianite: 7.5146e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 295 -SrCO3 added: 2.9500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.4758e-001 -XStrontianite: 7.5242e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 296 -SrCO3 added: 2.9600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.4663e-001 -XStrontianite: 7.5337e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 297 -SrCO3 added: 2.9700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.4569e-001 -XStrontianite: 7.5431e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 298 -SrCO3 added: 2.9800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.4476e-001 -XStrontianite: 7.5524e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 299 -SrCO3 added: 2.9900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.4383e-001 -XStrontianite: 7.5617e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 300 -SrCO3 added: 3.0000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.4291e-001 -XStrontianite: 7.5709e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 301 -SrCO3 added: 3.0100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.4199e-001 -XStrontianite: 7.5801e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 302 -SrCO3 added: 3.0200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.4108e-001 -XStrontianite: 7.5892e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 303 -SrCO3 added: 3.0300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.4018e-001 -XStrontianite: 7.5982e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 304 -SrCO3 added: 3.0400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.3929e-001 -XStrontianite: 7.6071e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 305 -SrCO3 added: 3.0500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.3840e-001 -XStrontianite: 7.6160e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 306 -SrCO3 added: 3.0600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.3752e-001 -XStrontianite: 7.6248e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 307 -SrCO3 added: 3.0700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.3665e-001 -XStrontianite: 7.6335e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 308 -SrCO3 added: 3.0800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.3578e-001 -XStrontianite: 7.6422e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 309 -SrCO3 added: 3.0900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.3492e-001 -XStrontianite: 7.6508e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 310 -SrCO3 added: 3.1000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.3406e-001 -XStrontianite: 7.6594e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 311 -SrCO3 added: 3.1100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.3321e-001 -XStrontianite: 7.6679e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 312 -SrCO3 added: 3.1200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.3237e-001 -XStrontianite: 7.6763e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 313 -SrCO3 added: 3.1300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.3153e-001 -XStrontianite: 7.6847e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 314 -SrCO3 added: 3.1400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.3070e-001 -XStrontianite: 7.6930e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 315 -SrCO3 added: 3.1500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.2988e-001 -XStrontianite: 7.7012e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 316 -SrCO3 added: 3.1600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.2906e-001 -XStrontianite: 7.7094e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 317 -SrCO3 added: 3.1700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.2824e-001 -XStrontianite: 7.7176e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 318 -SrCO3 added: 3.1800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.2744e-001 -XStrontianite: 7.7256e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 319 -SrCO3 added: 3.1900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.2664e-001 -XStrontianite: 7.7336e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 320 -SrCO3 added: 3.2000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.2584e-001 -XStrontianite: 7.7416e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 321 -SrCO3 added: 3.2100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.2505e-001 -XStrontianite: 7.7495e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 322 -SrCO3 added: 3.2200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.2426e-001 -XStrontianite: 7.7574e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 323 -SrCO3 added: 3.2300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.2348e-001 -XStrontianite: 7.7652e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 324 -SrCO3 added: 3.2400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.2271e-001 -XStrontianite: 7.7729e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 325 -SrCO3 added: 3.2500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.2194e-001 -XStrontianite: 7.7806e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 326 -SrCO3 added: 3.2600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.2118e-001 -XStrontianite: 7.7882e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 327 -SrCO3 added: 3.2700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.2042e-001 -XStrontianite: 7.7958e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 328 -SrCO3 added: 3.2800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.1967e-001 -XStrontianite: 7.8033e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 329 -SrCO3 added: 3.2900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.1892e-001 -XStrontianite: 7.8108e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 330 -SrCO3 added: 3.3000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.1817e-001 -XStrontianite: 7.8183e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 331 -SrCO3 added: 3.3100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.1744e-001 -XStrontianite: 7.8256e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 332 -SrCO3 added: 3.3200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.1670e-001 -XStrontianite: 7.8330e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 333 -SrCO3 added: 3.3300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.1598e-001 -XStrontianite: 7.8402e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 334 -SrCO3 added: 3.3400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.1525e-001 -XStrontianite: 7.8475e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 335 -SrCO3 added: 3.3500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.1453e-001 -XStrontianite: 7.8547e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 336 -SrCO3 added: 3.3600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.1382e-001 -XStrontianite: 7.8618e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 337 -SrCO3 added: 3.3700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.1311e-001 -XStrontianite: 7.8689e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 338 -SrCO3 added: 3.3800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.1241e-001 -XStrontianite: 7.8759e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 339 -SrCO3 added: 3.3900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.1171e-001 -XStrontianite: 7.8829e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 340 -SrCO3 added: 3.4000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.1101e-001 -XStrontianite: 7.8899e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 341 -SrCO3 added: 3.4100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.1032e-001 -XStrontianite: 7.8968e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 342 -SrCO3 added: 3.4200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.0964e-001 -XStrontianite: 7.9036e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 343 -SrCO3 added: 3.4300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.0896e-001 -XStrontianite: 7.9104e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 344 -SrCO3 added: 3.4400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.0828e-001 -XStrontianite: 7.9172e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 345 -SrCO3 added: 3.4500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.0761e-001 -XStrontianite: 7.9239e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 346 -SrCO3 added: 3.4600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.0694e-001 -XStrontianite: 7.9306e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 347 -SrCO3 added: 3.4700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.0627e-001 -XStrontianite: 7.9373e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 348 -SrCO3 added: 3.4800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.0561e-001 -XStrontianite: 7.9439e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 349 -SrCO3 added: 3.4900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.0496e-001 -XStrontianite: 7.9504e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 350 -SrCO3 added: 3.5000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.0431e-001 -XStrontianite: 7.9569e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 351 -SrCO3 added: 3.5100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.0366e-001 -XStrontianite: 7.9634e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 352 -SrCO3 added: 3.5200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.0302e-001 -XStrontianite: 7.9698e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 353 -SrCO3 added: 3.5300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.0238e-001 -XStrontianite: 7.9762e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 354 -SrCO3 added: 3.5400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.0174e-001 -XStrontianite: 7.9826e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 355 -SrCO3 added: 3.5500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.0111e-001 -XStrontianite: 7.9889e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 356 -SrCO3 added: 3.5600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.0048e-001 -XStrontianite: 7.9952e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 357 -SrCO3 added: 3.5700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9986e-001 -XStrontianite: 8.0014e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 358 -SrCO3 added: 3.5800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9924e-001 -XStrontianite: 8.0076e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 359 -SrCO3 added: 3.5900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9863e-001 -XStrontianite: 8.0137e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 360 -SrCO3 added: 3.6000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9801e-001 -XStrontianite: 8.0199e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 361 -SrCO3 added: 3.6100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9741e-001 -XStrontianite: 8.0259e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 362 -SrCO3 added: 3.6200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9680e-001 -XStrontianite: 8.0320e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 363 -SrCO3 added: 3.6300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9620e-001 -XStrontianite: 8.0380e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 364 -SrCO3 added: 3.6400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9560e-001 -XStrontianite: 8.0440e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 365 -SrCO3 added: 3.6500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9501e-001 -XStrontianite: 8.0499e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 366 -SrCO3 added: 3.6600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9442e-001 -XStrontianite: 8.0558e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 367 -SrCO3 added: 3.6700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9384e-001 -XStrontianite: 8.0616e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 368 -SrCO3 added: 3.6800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9325e-001 -XStrontianite: 8.0675e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 369 -SrCO3 added: 3.6900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9267e-001 -XStrontianite: 8.0733e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 370 -SrCO3 added: 3.7000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9210e-001 -XStrontianite: 8.0790e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 371 -SrCO3 added: 3.7100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9153e-001 -XStrontianite: 8.0847e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 372 -SrCO3 added: 3.7200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9096e-001 -XStrontianite: 8.0904e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 373 -SrCO3 added: 3.7300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9039e-001 -XStrontianite: 8.0961e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 374 -SrCO3 added: 3.7400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8983e-001 -XStrontianite: 8.1017e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 375 -SrCO3 added: 3.7500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8927e-001 -XStrontianite: 8.1073e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 376 -SrCO3 added: 3.7600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8871e-001 -XStrontianite: 8.1129e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 377 -SrCO3 added: 3.7700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8816e-001 -XStrontianite: 8.1184e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 378 -SrCO3 added: 3.7800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8761e-001 -XStrontianite: 8.1239e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 379 -SrCO3 added: 3.7900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8707e-001 -XStrontianite: 8.1293e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 380 -SrCO3 added: 3.8000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8652e-001 -XStrontianite: 8.1348e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 381 -SrCO3 added: 3.8100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8598e-001 -XStrontianite: 8.1402e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 382 -SrCO3 added: 3.8200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8545e-001 -XStrontianite: 8.1455e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 383 -SrCO3 added: 3.8300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8491e-001 -XStrontianite: 8.1509e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 384 -SrCO3 added: 3.8400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8438e-001 -XStrontianite: 8.1562e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 385 -SrCO3 added: 3.8500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8386e-001 -XStrontianite: 8.1614e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 386 -SrCO3 added: 3.8600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8333e-001 -XStrontianite: 8.1667e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 387 -SrCO3 added: 3.8700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8281e-001 -XStrontianite: 8.1719e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 388 -SrCO3 added: 3.8800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8229e-001 -XStrontianite: 8.1771e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 389 -SrCO3 added: 3.8900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8178e-001 -XStrontianite: 8.1822e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 390 -SrCO3 added: 3.9000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8126e-001 -XStrontianite: 8.1874e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 391 -SrCO3 added: 3.9100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8076e-001 -XStrontianite: 8.1924e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 392 -SrCO3 added: 3.9200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8025e-001 -XStrontianite: 8.1975e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 393 -SrCO3 added: 3.9300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7974e-001 -XStrontianite: 8.2026e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 394 -SrCO3 added: 3.9400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7924e-001 -XStrontianite: 8.2076e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 395 -SrCO3 added: 3.9500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7874e-001 -XStrontianite: 8.2126e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 396 -SrCO3 added: 3.9600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7825e-001 -XStrontianite: 8.2175e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 397 -SrCO3 added: 3.9700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7776e-001 -XStrontianite: 8.2224e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 398 -SrCO3 added: 3.9800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7727e-001 -XStrontianite: 8.2273e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 399 -SrCO3 added: 3.9900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7678e-001 -XStrontianite: 8.2322e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 400 -SrCO3 added: 4.0000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7629e-001 -XStrontianite: 8.2371e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 401 -SrCO3 added: 4.0100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7581e-001 -XStrontianite: 8.2419e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 402 -SrCO3 added: 4.0200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7533e-001 -XStrontianite: 8.2467e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 403 -SrCO3 added: 4.0300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7486e-001 -XStrontianite: 8.2514e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 404 -SrCO3 added: 4.0400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7438e-001 -XStrontianite: 8.2562e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 405 -SrCO3 added: 4.0500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7391e-001 -XStrontianite: 8.2609e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 406 -SrCO3 added: 4.0600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7344e-001 -XStrontianite: 8.2656e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 407 -SrCO3 added: 4.0700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7297e-001 -XStrontianite: 8.2703e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 408 -SrCO3 added: 4.0800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7251e-001 -XStrontianite: 8.2749e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 409 -SrCO3 added: 4.0900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7205e-001 -XStrontianite: 8.2795e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 410 -SrCO3 added: 4.1000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7159e-001 -XStrontianite: 8.2841e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 411 -SrCO3 added: 4.1100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7113e-001 -XStrontianite: 8.2887e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 412 -SrCO3 added: 4.1200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7068e-001 -XStrontianite: 8.2932e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 413 -SrCO3 added: 4.1300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7023e-001 -XStrontianite: 8.2977e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 414 -SrCO3 added: 4.1400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6978e-001 -XStrontianite: 8.3022e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 415 -SrCO3 added: 4.1500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6933e-001 -XStrontianite: 8.3067e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 416 -SrCO3 added: 4.1600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6888e-001 -XStrontianite: 8.3112e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 417 -SrCO3 added: 4.1700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6844e-001 -XStrontianite: 8.3156e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 418 -SrCO3 added: 4.1800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6800e-001 -XStrontianite: 8.3200e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 419 -SrCO3 added: 4.1900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6756e-001 -XStrontianite: 8.3244e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 420 -SrCO3 added: 4.2000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6713e-001 -XStrontianite: 8.3287e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 421 -SrCO3 added: 4.2100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6669e-001 -XStrontianite: 8.3331e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 422 -SrCO3 added: 4.2200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6626e-001 -XStrontianite: 8.3374e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 423 -SrCO3 added: 4.2300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6583e-001 -XStrontianite: 8.3417e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 424 -SrCO3 added: 4.2400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6541e-001 -XStrontianite: 8.3459e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 425 -SrCO3 added: 4.2500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6498e-001 -XStrontianite: 8.3502e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 426 -SrCO3 added: 4.2600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6456e-001 -XStrontianite: 8.3544e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 427 -SrCO3 added: 4.2700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6414e-001 -XStrontianite: 8.3586e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 428 -SrCO3 added: 4.2800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6372e-001 -XStrontianite: 8.3628e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 429 -SrCO3 added: 4.2900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6331e-001 -XStrontianite: 8.3669e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 430 -SrCO3 added: 4.3000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6289e-001 -XStrontianite: 8.3711e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 431 -SrCO3 added: 4.3100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6248e-001 -XStrontianite: 8.3752e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 432 -SrCO3 added: 4.3200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6207e-001 -XStrontianite: 8.3793e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 433 -SrCO3 added: 4.3300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6166e-001 -XStrontianite: 8.3834e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 434 -SrCO3 added: 4.3400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6126e-001 -XStrontianite: 8.3874e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 435 -SrCO3 added: 4.3500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6086e-001 -XStrontianite: 8.3914e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 436 -SrCO3 added: 4.3600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6045e-001 -XStrontianite: 8.3955e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 437 -SrCO3 added: 4.3700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6005e-001 -XStrontianite: 8.3995e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 438 -SrCO3 added: 4.3800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5966e-001 -XStrontianite: 8.4034e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 439 -SrCO3 added: 4.3900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5926e-001 -XStrontianite: 8.4074e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 440 -SrCO3 added: 4.4000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5887e-001 -XStrontianite: 8.4113e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 441 -SrCO3 added: 4.4100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5848e-001 -XStrontianite: 8.4152e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 442 -SrCO3 added: 4.4200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5809e-001 -XStrontianite: 8.4191e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 443 -SrCO3 added: 4.4300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5770e-001 -XStrontianite: 8.4230e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 444 -SrCO3 added: 4.4400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5731e-001 -XStrontianite: 8.4269e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 445 -SrCO3 added: 4.4500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5693e-001 -XStrontianite: 8.4307e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 446 -SrCO3 added: 4.4600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5655e-001 -XStrontianite: 8.4345e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 447 -SrCO3 added: 4.4700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5617e-001 -XStrontianite: 8.4383e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 448 -SrCO3 added: 4.4800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5579e-001 -XStrontianite: 8.4421e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 449 -SrCO3 added: 4.4900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5541e-001 -XStrontianite: 8.4459e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 450 -SrCO3 added: 4.5000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5504e-001 -XStrontianite: 8.4496e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 451 -SrCO3 added: 4.5100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5466e-001 -XStrontianite: 8.4534e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 452 -SrCO3 added: 4.5200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5429e-001 -XStrontianite: 8.4571e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 453 -SrCO3 added: 4.5300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5392e-001 -XStrontianite: 8.4608e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 454 -SrCO3 added: 4.5400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5355e-001 -XStrontianite: 8.4645e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 455 -SrCO3 added: 4.5500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5319e-001 -XStrontianite: 8.4681e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 456 -SrCO3 added: 4.5600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5282e-001 -XStrontianite: 8.4718e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 457 -SrCO3 added: 4.5700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5246e-001 -XStrontianite: 8.4754e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 458 -SrCO3 added: 4.5800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5210e-001 -XStrontianite: 8.4790e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 459 -SrCO3 added: 4.5900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5174e-001 -XStrontianite: 8.4826e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 460 -SrCO3 added: 4.6000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5139e-001 -XStrontianite: 8.4861e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 461 -SrCO3 added: 4.6100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5103e-001 -XStrontianite: 8.4897e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 462 -SrCO3 added: 4.6200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5068e-001 -XStrontianite: 8.4932e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 463 -SrCO3 added: 4.6300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5032e-001 -XStrontianite: 8.4968e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 464 -SrCO3 added: 4.6400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4997e-001 -XStrontianite: 8.5003e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 465 -SrCO3 added: 4.6500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4962e-001 -XStrontianite: 8.5038e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 466 -SrCO3 added: 4.6600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4928e-001 -XStrontianite: 8.5072e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 467 -SrCO3 added: 4.6700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4893e-001 -XStrontianite: 8.5107e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 468 -SrCO3 added: 4.6800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4859e-001 -XStrontianite: 8.5141e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 469 -SrCO3 added: 4.6900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4824e-001 -XStrontianite: 8.5176e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 470 -SrCO3 added: 4.7000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4790e-001 -XStrontianite: 8.5210e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 471 -SrCO3 added: 4.7100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4756e-001 -XStrontianite: 8.5244e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 472 -SrCO3 added: 4.7200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4723e-001 -XStrontianite: 8.5277e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 473 -SrCO3 added: 4.7300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4689e-001 -XStrontianite: 8.5311e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 474 -SrCO3 added: 4.7400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4655e-001 -XStrontianite: 8.5345e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 475 -SrCO3 added: 4.7500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4622e-001 -XStrontianite: 8.5378e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 476 -SrCO3 added: 4.7600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4589e-001 -XStrontianite: 8.5411e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 477 -SrCO3 added: 4.7700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4556e-001 -XStrontianite: 8.5444e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 478 -SrCO3 added: 4.7800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4523e-001 -XStrontianite: 8.5477e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 479 -SrCO3 added: 4.7900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4490e-001 -XStrontianite: 8.5510e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 480 -SrCO3 added: 4.8000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4458e-001 -XStrontianite: 8.5542e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 481 -SrCO3 added: 4.8100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4425e-001 -XStrontianite: 8.5575e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 482 -SrCO3 added: 4.8200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4393e-001 -XStrontianite: 8.5607e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 483 -SrCO3 added: 4.8300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4361e-001 -XStrontianite: 8.5639e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 484 -SrCO3 added: 4.8400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4329e-001 -XStrontianite: 8.5671e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 485 -SrCO3 added: 4.8500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4297e-001 -XStrontianite: 8.5703e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 486 -SrCO3 added: 4.8600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4265e-001 -XStrontianite: 8.5735e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 487 -SrCO3 added: 4.8700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4234e-001 -XStrontianite: 8.5766e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 488 -SrCO3 added: 4.8800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4212e-001 -XStrontianite: 8.5788e-001 -XCa: 9.0896e-001 -XSr: 9.1043e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 489 -SrCO3 added: 4.8900e-003 -Log Sigma pi: -8.2975e+000 -XAragonite: 1.4208e-001 -XStrontianite: 8.5792e-001 -XCa: 9.0892e-001 -XSr: 9.1075e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 490 -SrCO3 added: 4.9000e-003 -Log Sigma pi: -8.2977e+000 -XAragonite: 1.4204e-001 -XStrontianite: 8.5796e-001 -XCa: 9.0889e-001 -XSr: 9.1107e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 491 -SrCO3 added: 4.9100e-003 -Log Sigma pi: -8.2978e+000 -XAragonite: 1.4200e-001 -XStrontianite: 8.5800e-001 -XCa: 9.0886e-001 -XSr: 9.1139e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 492 -SrCO3 added: 4.9200e-003 -Log Sigma pi: -8.2979e+000 -XAragonite: 1.4195e-001 -XStrontianite: 8.5805e-001 -XCa: 9.0883e-001 -XSr: 9.1171e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 493 -SrCO3 added: 4.9300e-003 -Log Sigma pi: -8.2980e+000 -XAragonite: 1.4191e-001 -XStrontianite: 8.5809e-001 -XCa: 9.0880e-001 -XSr: 9.1202e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 494 -SrCO3 added: 4.9400e-003 -Log Sigma pi: -8.2982e+000 -XAragonite: 1.4187e-001 -XStrontianite: 8.5813e-001 -XCa: 9.0877e-001 -XSr: 9.1234e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 495 -SrCO3 added: 4.9500e-003 -Log Sigma pi: -8.2983e+000 -XAragonite: 1.4183e-001 -XStrontianite: 8.5817e-001 -XCa: 9.0873e-001 -XSr: 9.1266e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 496 -SrCO3 added: 4.9600e-003 -Log Sigma pi: -8.2984e+000 -XAragonite: 1.4179e-001 -XStrontianite: 8.5821e-001 -XCa: 9.0870e-001 -XSr: 9.1298e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 497 -SrCO3 added: 4.9700e-003 -Log Sigma pi: -8.2986e+000 -XAragonite: 1.4174e-001 -XStrontianite: 8.5826e-001 -XCa: 9.0867e-001 -XSr: 9.1330e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 498 -SrCO3 added: 4.9800e-003 -Log Sigma pi: -8.2987e+000 -XAragonite: 1.4170e-001 -XStrontianite: 8.5830e-001 -XCa: 9.0864e-001 -XSr: 9.1361e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 499 -SrCO3 added: 4.9900e-003 -Log Sigma pi: -8.2988e+000 -XAragonite: 1.4166e-001 -XStrontianite: 8.5834e-001 -XCa: 9.0861e-001 -XSr: 9.1393e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 500 -SrCO3 added: 5.0000e-003 -Log Sigma pi: -8.2989e+000 -XAragonite: 1.4162e-001 -XStrontianite: 8.5838e-001 -XCa: 9.0858e-001 -XSr: 9.1425e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - - USE solution 1 - USE solid_solution 1 - REACTION 1 - SrCO3 1.0 - .1 in 20 steps - END -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 1 -SrCO3 added: 5.0000e-003 -Log Sigma pi: -8.2989e+000 -XAragonite: 1.4162e-001 -XStrontianite: 8.5838e-001 -XCa: 9.0858e-001 -XSr: 9.1425e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 2 -SrCO3 added: 1.0000e-002 -Log Sigma pi: -8.3554e+000 -XAragonite: 1.2447e-001 -XStrontianite: 8.7553e-001 -XCa: 8.9362e-001 -XSr: 1.0638e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 3 -SrCO3 added: 1.5000e-002 -Log Sigma pi: -8.4009e+000 -XAragonite: 1.1217e-001 -XStrontianite: 8.8783e-001 -XCa: 8.8002e-001 -XSr: 1.1998e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 4 -SrCO3 added: 2.0000e-002 -Log Sigma pi: -8.4394e+000 -XAragonite: 1.0269e-001 -XStrontianite: 8.9731e-001 -XCa: 8.6737e-001 -XSr: 1.3263e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 5 -SrCO3 added: 2.5000e-002 -Log Sigma pi: -8.4726e+000 -XAragonite: 9.5063e-002 -XStrontianite: 9.0494e-001 -XCa: 8.5547e-001 -XSr: 1.4453e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 6 -SrCO3 added: 3.0000e-002 -Log Sigma pi: -8.5020e+000 -XAragonite: 8.8733e-002 -XStrontianite: 9.1127e-001 -XCa: 8.4417e-001 -XSr: 1.5583e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 7 -SrCO3 added: 3.5000e-002 -Log Sigma pi: -8.5282e+000 -XAragonite: 8.3362e-002 -XStrontianite: 9.1664e-001 -XCa: 8.3338e-001 -XSr: 1.6662e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 8 -SrCO3 added: 4.0000e-002 -Log Sigma pi: -8.5520e+000 -XAragonite: 7.8729e-002 -XStrontianite: 9.2127e-001 -XCa: 8.2306e-001 -XSr: 1.7694e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 9 -SrCO3 added: 4.5000e-002 -Log Sigma pi: -8.5736e+000 -XAragonite: 7.4675e-002 -XStrontianite: 9.2532e-001 -XCa: 8.1313e-001 -XSr: 1.8687e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 10 -SrCO3 added: 5.0000e-002 -Log Sigma pi: -8.5934e+000 -XAragonite: 7.1091e-002 -XStrontianite: 9.2891e-001 -XCa: 8.0358e-001 -XSr: 1.9642e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 11 -SrCO3 added: 5.5000e-002 -Log Sigma pi: -8.6117e+000 -XAragonite: 6.7891e-002 -XStrontianite: 9.3211e-001 -XCa: 7.9435e-001 -XSr: 2.0565e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 12 -SrCO3 added: 6.0000e-002 -Log Sigma pi: -8.6288e+000 -XAragonite: 6.5012e-002 -XStrontianite: 9.3499e-001 -XCa: 7.8543e-001 -XSr: 2.1457e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 13 -SrCO3 added: 6.5000e-002 -Log Sigma pi: -8.6446e+000 -XAragonite: 6.2405e-002 -XStrontianite: 9.3760e-001 -XCa: 7.7679e-001 -XSr: 2.2321e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 14 -SrCO3 added: 7.0000e-002 -Log Sigma pi: -8.6594e+000 -XAragonite: 6.0029e-002 -XStrontianite: 9.3997e-001 -XCa: 7.6842e-001 -XSr: 2.3158e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 15 -SrCO3 added: 7.5000e-002 -Log Sigma pi: -8.6734e+000 -XAragonite: 5.7853e-002 -XStrontianite: 9.4215e-001 -XCa: 7.6029e-001 -XSr: 2.3971e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 16 -SrCO3 added: 8.0000e-002 -Log Sigma pi: -8.6865e+000 -XAragonite: 5.5851e-002 -XStrontianite: 9.4415e-001 -XCa: 7.5239e-001 -XSr: 2.4761e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 17 -SrCO3 added: 8.5000e-002 -Log Sigma pi: -8.6989e+000 -XAragonite: 5.4001e-002 -XStrontianite: 9.4600e-001 -XCa: 7.4471e-001 -XSr: 2.5529e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 18 -SrCO3 added: 9.0000e-002 -Log Sigma pi: -8.7106e+000 -XAragonite: 5.2285e-002 -XStrontianite: 9.4771e-001 -XCa: 7.3723e-001 -XSr: 2.6277e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 19 -SrCO3 added: 9.5000e-002 -Log Sigma pi: -8.7217e+000 -XAragonite: 5.0689e-002 -XStrontianite: 9.4931e-001 -XCa: 7.2995e-001 -XSr: 2.7005e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 20 -SrCO3 added: 1.0000e-001 -Log Sigma pi: -8.7323e+000 -XAragonite: 4.9199e-002 -XStrontianite: 9.5080e-001 -XCa: 7.2285e-001 -XSr: 2.7715e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - - USE solution 1 - USE solid_solution 1 - REACTION 1 - SrCO3 1.0 - 10.0 in 100 steps - END -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 1 -SrCO3 added: 1.0000e-001 -Log Sigma pi: -8.7323e+000 -XAragonite: 4.9199e-002 -XStrontianite: 9.5080e-001 -XCa: 7.2285e-001 -XSr: 2.7715e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 2 -SrCO3 added: 2.0000e-001 -Log Sigma pi: -8.8736e+000 -XAragonite: 3.1644e-002 -XStrontianite: 9.6836e-001 -XCa: 6.0934e-001 -XSr: 3.9066e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 3 -SrCO3 added: 3.0000e-001 -Log Sigma pi: -8.9506e+000 -XAragonite: 2.3703e-002 -XStrontianite: 9.7630e-001 -XCa: 5.3013e-001 -XSr: 4.6987e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 4 -SrCO3 added: 4.0000e-001 -Log Sigma pi: -9.0006e+000 -XAragonite: 1.9069e-002 -XStrontianite: 9.8093e-001 -XCa: 4.7057e-001 -XSr: 5.2943e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 5 -SrCO3 added: 5.0000e-001 -Log Sigma pi: -9.0363e+000 -XAragonite: 1.6001e-002 -XStrontianite: 9.8400e-001 -XCa: 4.2376e-001 -XSr: 5.7624e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 6 -SrCO3 added: 6.0000e-001 -Log Sigma pi: -9.0633e+000 -XAragonite: 1.3808e-002 -XStrontianite: 9.8619e-001 -XCa: 3.8581e-001 -XSr: 6.1419e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 7 -SrCO3 added: 7.0000e-001 -Log Sigma pi: -9.0844e+000 -XAragonite: 1.2157e-002 -XStrontianite: 9.8784e-001 -XCa: 3.5434e-001 -XSr: 6.4566e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 8 -SrCO3 added: 8.0000e-001 -Log Sigma pi: -9.1015e+000 -XAragonite: 1.0867e-002 -XStrontianite: 9.8913e-001 -XCa: 3.2777e-001 -XSr: 6.7223e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 9 -SrCO3 added: 9.0000e-001 -Log Sigma pi: -9.1156e+000 -XAragonite: 9.8291e-003 -XStrontianite: 9.9017e-001 -XCa: 3.0500e-001 -XSr: 6.9500e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 10 -SrCO3 added: 1 -Log Sigma pi: -9.1275e+000 -XAragonite: 8.9753e-003 -XStrontianite: 9.9102e-001 -XCa: 2.8526e-001 -XSr: 7.1474e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 11 -SrCO3 added: 1.1000e+000 -Log Sigma pi: -9.1377e+000 -XAragonite: 8.2601e-003 -XStrontianite: 9.9174e-001 -XCa: 2.6796e-001 -XSr: 7.3204e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 12 -SrCO3 added: 1.2000e+000 -Log Sigma pi: -9.1465e+000 -XAragonite: 7.6520e-003 -XStrontianite: 9.9235e-001 -XCa: 2.5268e-001 -XSr: 7.4732e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 13 -SrCO3 added: 1.3000e+000 -Log Sigma pi: -9.1542e+000 -XAragonite: 7.1283e-003 -XStrontianite: 9.9287e-001 -XCa: 2.3907e-001 -XSr: 7.6093e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 14 -SrCO3 added: 1.4000e+000 -Log Sigma pi: -9.1610e+000 -XAragonite: 6.6725e-003 -XStrontianite: 9.9333e-001 -XCa: 2.2688e-001 -XSr: 7.7312e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 15 -SrCO3 added: 1.5000e+000 -Log Sigma pi: -9.1670e+000 -XAragonite: 6.2720e-003 -XStrontianite: 9.9373e-001 -XCa: 2.1588e-001 -XSr: 7.8412e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 16 -SrCO3 added: 1.6000e+000 -Log Sigma pi: -9.1724e+000 -XAragonite: 5.9173e-003 -XStrontianite: 9.9408e-001 -XCa: 2.0591e-001 -XSr: 7.9409e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 17 -SrCO3 added: 1.7000e+000 -Log Sigma pi: -9.1772e+000 -XAragonite: 5.6010e-003 -XStrontianite: 9.9440e-001 -XCa: 1.9683e-001 -XSr: 8.0317e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 18 -SrCO3 added: 1.8000e+000 -Log Sigma pi: -9.1816e+000 -XAragonite: 5.3170e-003 -XStrontianite: 9.9468e-001 -XCa: 1.8852e-001 -XSr: 8.1148e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 19 -SrCO3 added: 1.9000e+000 -Log Sigma pi: -9.1856e+000 -XAragonite: 5.0606e-003 -XStrontianite: 9.9494e-001 -XCa: 1.8089e-001 -XSr: 8.1911e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 20 -SrCO3 added: 2 -Log Sigma pi: -9.1892e+000 -XAragonite: 4.8280e-003 -XStrontianite: 9.9517e-001 -XCa: 1.7386e-001 -XSr: 8.2614e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 21 -SrCO3 added: 2.1000e+000 -Log Sigma pi: -9.1926e+000 -XAragonite: 4.6159e-003 -XStrontianite: 9.9538e-001 -XCa: 1.6736e-001 -XSr: 8.3264e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 22 -SrCO3 added: 2.2000e+000 -Log Sigma pi: -9.1957e+000 -XAragonite: 4.4218e-003 -XStrontianite: 9.9558e-001 -XCa: 1.6133e-001 -XSr: 8.3867e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 23 -SrCO3 added: 2.3000e+000 -Log Sigma pi: -9.1985e+000 -XAragonite: 4.2435e-003 -XStrontianite: 9.9576e-001 -XCa: 1.5573e-001 -XSr: 8.4427e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 24 -SrCO3 added: 2.4000e+000 -Log Sigma pi: -9.2012e+000 -XAragonite: 4.0790e-003 -XStrontianite: 9.9592e-001 -XCa: 1.5050e-001 -XSr: 8.4950e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 25 -SrCO3 added: 2.5000e+000 -Log Sigma pi: -9.2036e+000 -XAragonite: 3.9269e-003 -XStrontianite: 9.9607e-001 -XCa: 1.4561e-001 -XSr: 8.5439e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 26 -SrCO3 added: 2.6000e+000 -Log Sigma pi: -9.2059e+000 -XAragonite: 3.7858e-003 -XStrontianite: 9.9621e-001 -XCa: 1.4103e-001 -XSr: 8.5897e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 27 -SrCO3 added: 2.7000e+000 -Log Sigma pi: -9.2080e+000 -XAragonite: 3.6545e-003 -XStrontianite: 9.9635e-001 -XCa: 1.3674e-001 -XSr: 8.6326e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 28 -SrCO3 added: 2.8000e+000 -Log Sigma pi: -9.2100e+000 -XAragonite: 3.5320e-003 -XStrontianite: 9.9647e-001 -XCa: 1.3269e-001 -XSr: 8.6731e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 29 -SrCO3 added: 2.9000e+000 -Log Sigma pi: -9.2119e+000 -XAragonite: 3.4175e-003 -XStrontianite: 9.9658e-001 -XCa: 1.2889e-001 -XSr: 8.7111e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 30 -SrCO3 added: 3 -Log Sigma pi: -9.2137e+000 -XAragonite: 3.3103e-003 -XStrontianite: 9.9669e-001 -XCa: 1.2529e-001 -XSr: 8.7471e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 31 -SrCO3 added: 3.1000e+000 -Log Sigma pi: -9.2153e+000 -XAragonite: 3.2096e-003 -XStrontianite: 9.9679e-001 -XCa: 1.2189e-001 -XSr: 8.7811e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 32 -SrCO3 added: 3.2000e+000 -Log Sigma pi: -9.2169e+000 -XAragonite: 3.1148e-003 -XStrontianite: 9.9689e-001 -XCa: 1.1867e-001 -XSr: 8.8133e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 33 -SrCO3 added: 3.3000e+000 -Log Sigma pi: -9.2184e+000 -XAragonite: 3.0255e-003 -XStrontianite: 9.9697e-001 -XCa: 1.1562e-001 -XSr: 8.8438e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 34 -SrCO3 added: 3.4000e+000 -Log Sigma pi: -9.2198e+000 -XAragonite: 2.9412e-003 -XStrontianite: 9.9706e-001 -XCa: 1.1272e-001 -XSr: 8.8728e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 35 -SrCO3 added: 3.5000e+000 -Log Sigma pi: -9.2211e+000 -XAragonite: 2.8615e-003 -XStrontianite: 9.9714e-001 -XCa: 1.0996e-001 -XSr: 8.9004e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 36 -SrCO3 added: 3.6000e+000 -Log Sigma pi: -9.2223e+000 -XAragonite: 2.7860e-003 -XStrontianite: 9.9721e-001 -XCa: 1.0734e-001 -XSr: 8.9266e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 37 -SrCO3 added: 3.7000e+000 -Log Sigma pi: -9.2235e+000 -XAragonite: 2.7144e-003 -XStrontianite: 9.9729e-001 -XCa: 1.0483e-001 -XSr: 8.9517e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 38 -SrCO3 added: 3.8000e+000 -Log Sigma pi: -9.2247e+000 -XAragonite: 2.6464e-003 -XStrontianite: 9.9735e-001 -XCa: 1.0245e-001 -XSr: 8.9755e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 39 -SrCO3 added: 3.9000e+000 -Log Sigma pi: -9.2258e+000 -XAragonite: 2.5817e-003 -XStrontianite: 9.9742e-001 -XCa: 1.0016e-001 -XSr: 8.9984e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 40 -SrCO3 added: 4 -Log Sigma pi: -9.2268e+000 -XAragonite: 2.5201e-003 -XStrontianite: 9.9748e-001 -XCa: 9.7983e-002 -XSr: 9.0202e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 41 -SrCO3 added: 4.1000e+000 -Log Sigma pi: -9.2278e+000 -XAragonite: 2.4614e-003 -XStrontianite: 9.9754e-001 -XCa: 9.5894e-002 -XSr: 9.0411e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 42 -SrCO3 added: 4.2000e+000 -Log Sigma pi: -9.2287e+000 -XAragonite: 2.4054e-003 -XStrontianite: 9.9759e-001 -XCa: 9.3893e-002 -XSr: 9.0611e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 43 -SrCO3 added: 4.3000e+000 -Log Sigma pi: -9.2296e+000 -XAragonite: 2.3518e-003 -XStrontianite: 9.9765e-001 -XCa: 9.1974e-002 -XSr: 9.0803e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 44 -SrCO3 added: 4.4000e+000 -Log Sigma pi: -9.2305e+000 -XAragonite: 2.3006e-003 -XStrontianite: 9.9770e-001 -XCa: 9.0132e-002 -XSr: 9.0987e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 45 -SrCO3 added: 4.5000e+000 -Log Sigma pi: -9.2313e+000 -XAragonite: 2.2516e-003 -XStrontianite: 9.9775e-001 -XCa: 8.8362e-002 -XSr: 9.1164e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 46 -SrCO3 added: 4.6000e+000 -Log Sigma pi: -9.2321e+000 -XAragonite: 2.2047e-003 -XStrontianite: 9.9780e-001 -XCa: 8.6660e-002 -XSr: 9.1334e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 47 -SrCO3 added: 4.7000e+000 -Log Sigma pi: -9.2329e+000 -XAragonite: 2.1596e-003 -XStrontianite: 9.9784e-001 -XCa: 8.5023e-002 -XSr: 9.1498e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 48 -SrCO3 added: 4.8000e+000 -Log Sigma pi: -9.2336e+000 -XAragonite: 2.1164e-003 -XStrontianite: 9.9788e-001 -XCa: 8.3447e-002 -XSr: 9.1655e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 49 -SrCO3 added: 4.9000e+000 -Log Sigma pi: -9.2344e+000 -XAragonite: 2.0748e-003 -XStrontianite: 9.9793e-001 -XCa: 8.1929e-002 -XSr: 9.1807e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 50 -SrCO3 added: 5 -Log Sigma pi: -9.2350e+000 -XAragonite: 2.0349e-003 -XStrontianite: 9.9797e-001 -XCa: 8.0464e-002 -XSr: 9.1954e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 51 -SrCO3 added: 5.1000e+000 -Log Sigma pi: -9.2357e+000 -XAragonite: 1.9965e-003 -XStrontianite: 9.9800e-001 -XCa: 7.9051e-002 -XSr: 9.2095e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 52 -SrCO3 added: 5.2000e+000 -Log Sigma pi: -9.2363e+000 -XAragonite: 1.9595e-003 -XStrontianite: 9.9804e-001 -XCa: 7.7687e-002 -XSr: 9.2231e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 53 -SrCO3 added: 5.3000e+000 -Log Sigma pi: -9.2369e+000 -XAragonite: 1.9238e-003 -XStrontianite: 9.9808e-001 -XCa: 7.6370e-002 -XSr: 9.2363e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 54 -SrCO3 added: 5.4000e+000 -Log Sigma pi: -9.2375e+000 -XAragonite: 1.8895e-003 -XStrontianite: 9.9811e-001 -XCa: 7.5096e-002 -XSr: 9.2490e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 55 -SrCO3 added: 5.5000e+000 -Log Sigma pi: -9.2381e+000 -XAragonite: 1.8563e-003 -XStrontianite: 9.9814e-001 -XCa: 7.3864e-002 -XSr: 9.2614e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 56 -SrCO3 added: 5.6000e+000 -Log Sigma pi: -9.2387e+000 -XAragonite: 1.8243e-003 -XStrontianite: 9.9818e-001 -XCa: 7.2672e-002 -XSr: 9.2733e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 57 -SrCO3 added: 5.7000e+000 -Log Sigma pi: -9.2392e+000 -XAragonite: 1.7934e-003 -XStrontianite: 9.9821e-001 -XCa: 7.1518e-002 -XSr: 9.2848e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 58 -SrCO3 added: 5.8000e+000 -Log Sigma pi: -9.2397e+000 -XAragonite: 1.7635e-003 -XStrontianite: 9.9824e-001 -XCa: 7.0400e-002 -XSr: 9.2960e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 59 -SrCO3 added: 5.9000e+000 -Log Sigma pi: -9.2402e+000 -XAragonite: 1.7345e-003 -XStrontianite: 9.9827e-001 -XCa: 6.9317e-002 -XSr: 9.3068e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 60 -SrCO3 added: 6 -Log Sigma pi: -9.2407e+000 -XAragonite: 1.7066e-003 -XStrontianite: 9.9829e-001 -XCa: 6.8266e-002 -XSr: 9.3173e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 61 -SrCO3 added: 6.1000e+000 -Log Sigma pi: -9.2412e+000 -XAragonite: 1.6795e-003 -XStrontianite: 9.9832e-001 -XCa: 6.7247e-002 -XSr: 9.3275e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 62 -SrCO3 added: 6.2000e+000 -Log Sigma pi: -9.2416e+000 -XAragonite: 1.6532e-003 -XStrontianite: 9.9835e-001 -XCa: 6.6258e-002 -XSr: 9.3374e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 63 -SrCO3 added: 6.3000e+000 -Log Sigma pi: -9.2420e+000 -XAragonite: 1.6278e-003 -XStrontianite: 9.9837e-001 -XCa: 6.5297e-002 -XSr: 9.3470e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 64 -SrCO3 added: 6.4000e+000 -Log Sigma pi: -9.2425e+000 -XAragonite: 1.6031e-003 -XStrontianite: 9.9840e-001 -XCa: 6.4364e-002 -XSr: 9.3564e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 65 -SrCO3 added: 6.5000e+000 -Log Sigma pi: -9.2429e+000 -XAragonite: 1.5792e-003 -XStrontianite: 9.9842e-001 -XCa: 6.3457e-002 -XSr: 9.3654e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 66 -SrCO3 added: 6.6000e+000 -Log Sigma pi: -9.2433e+000 -XAragonite: 1.5560e-003 -XStrontianite: 9.9844e-001 -XCa: 6.2576e-002 -XSr: 9.3742e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 67 -SrCO3 added: 6.7000e+000 -Log Sigma pi: -9.2437e+000 -XAragonite: 1.5334e-003 -XStrontianite: 9.9847e-001 -XCa: 6.1718e-002 -XSr: 9.3828e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 68 -SrCO3 added: 6.8000e+000 -Log Sigma pi: -9.2441e+000 -XAragonite: 1.5115e-003 -XStrontianite: 9.9849e-001 -XCa: 6.0884e-002 -XSr: 9.3912e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 69 -SrCO3 added: 6.9000e+000 -Log Sigma pi: -9.2444e+000 -XAragonite: 1.4902e-003 -XStrontianite: 9.9851e-001 -XCa: 6.0073e-002 -XSr: 9.3993e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 70 -SrCO3 added: 7 -Log Sigma pi: -9.2448e+000 -XAragonite: 1.4695e-003 -XStrontianite: 9.9853e-001 -XCa: 5.9282e-002 -XSr: 9.4072e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 71 -SrCO3 added: 7.1000e+000 -Log Sigma pi: -9.2451e+000 -XAragonite: 1.4494e-003 -XStrontianite: 9.9855e-001 -XCa: 5.8512e-002 -XSr: 9.4149e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 72 -SrCO3 added: 7.2000e+000 -Log Sigma pi: -9.2455e+000 -XAragonite: 1.4298e-003 -XStrontianite: 9.9857e-001 -XCa: 5.7762e-002 -XSr: 9.4224e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 73 -SrCO3 added: 7.3000e+000 -Log Sigma pi: -9.2458e+000 -XAragonite: 1.4108e-003 -XStrontianite: 9.9859e-001 -XCa: 5.7031e-002 -XSr: 9.4297e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 74 -SrCO3 added: 7.4000e+000 -Log Sigma pi: -9.2461e+000 -XAragonite: 1.3922e-003 -XStrontianite: 9.9861e-001 -XCa: 5.6318e-002 -XSr: 9.4368e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 75 -SrCO3 added: 7.5000e+000 -Log Sigma pi: -9.2465e+000 -XAragonite: 1.3741e-003 -XStrontianite: 9.9863e-001 -XCa: 5.5623e-002 -XSr: 9.4438e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 76 -SrCO3 added: 7.6000e+000 -Log Sigma pi: -9.2468e+000 -XAragonite: 1.3565e-003 -XStrontianite: 9.9864e-001 -XCa: 5.4944e-002 -XSr: 9.4506e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 77 -SrCO3 added: 7.7000e+000 -Log Sigma pi: -9.2471e+000 -XAragonite: 1.3393e-003 -XStrontianite: 9.9866e-001 -XCa: 5.4282e-002 -XSr: 9.4572e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 78 -SrCO3 added: 7.8000e+000 -Log Sigma pi: -9.2474e+000 -XAragonite: 1.3226e-003 -XStrontianite: 9.9868e-001 -XCa: 5.3636e-002 -XSr: 9.4636e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 79 -SrCO3 added: 7.9000e+000 -Log Sigma pi: -9.2476e+000 -XAragonite: 1.3063e-003 -XStrontianite: 9.9869e-001 -XCa: 5.3005e-002 -XSr: 9.4699e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 80 -SrCO3 added: 8 -Log Sigma pi: -9.2479e+000 -XAragonite: 1.2903e-003 -XStrontianite: 9.9871e-001 -XCa: 5.2389e-002 -XSr: 9.4761e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 81 -SrCO3 added: 8.1000e+000 -Log Sigma pi: -9.2482e+000 -XAragonite: 1.2748e-003 -XStrontianite: 9.9873e-001 -XCa: 5.1787e-002 -XSr: 9.4821e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 82 -SrCO3 added: 8.2000e+000 -Log Sigma pi: -9.2485e+000 -XAragonite: 1.2596e-003 -XStrontianite: 9.9874e-001 -XCa: 5.1199e-002 -XSr: 9.4880e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 83 -SrCO3 added: 8.3000e+000 -Log Sigma pi: -9.2487e+000 -XAragonite: 1.2448e-003 -XStrontianite: 9.9876e-001 -XCa: 5.0623e-002 -XSr: 9.4938e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 84 -SrCO3 added: 8.4000e+000 -Log Sigma pi: -9.2490e+000 -XAragonite: 1.2303e-003 -XStrontianite: 9.9877e-001 -XCa: 5.0061e-002 -XSr: 9.4994e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 85 -SrCO3 added: 8.5000e+000 -Log Sigma pi: -9.2492e+000 -XAragonite: 1.2162e-003 -XStrontianite: 9.9878e-001 -XCa: 4.9511e-002 -XSr: 9.5049e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 86 -SrCO3 added: 8.6000e+000 -Log Sigma pi: -9.2495e+000 -XAragonite: 1.2024e-003 -XStrontianite: 9.9880e-001 -XCa: 4.8973e-002 -XSr: 9.5103e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 87 -SrCO3 added: 8.7000e+000 -Log Sigma pi: -9.2497e+000 -XAragonite: 1.1889e-003 -XStrontianite: 9.9881e-001 -XCa: 4.8447e-002 -XSr: 9.5155e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 88 -SrCO3 added: 8.8000e+000 -Log Sigma pi: -9.2499e+000 -XAragonite: 1.1757e-003 -XStrontianite: 9.9882e-001 -XCa: 4.7931e-002 -XSr: 9.5207e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 89 -SrCO3 added: 8.9000e+000 -Log Sigma pi: -9.2502e+000 -XAragonite: 1.1628e-003 -XStrontianite: 9.9884e-001 -XCa: 4.7427e-002 -XSr: 9.5257e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 90 -SrCO3 added: 9 -Log Sigma pi: -9.2504e+000 -XAragonite: 1.1501e-003 -XStrontianite: 9.9885e-001 -XCa: 4.6933e-002 -XSr: 9.5307e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 91 -SrCO3 added: 9.1000e+000 -Log Sigma pi: -9.2506e+000 -XAragonite: 1.1378e-003 -XStrontianite: 9.9886e-001 -XCa: 4.6449e-002 -XSr: 9.5355e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 92 -SrCO3 added: 9.2000e+000 -Log Sigma pi: -9.2508e+000 -XAragonite: 1.1257e-003 -XStrontianite: 9.9887e-001 -XCa: 4.5975e-002 -XSr: 9.5402e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 93 -SrCO3 added: 9.3000e+000 -Log Sigma pi: -9.2510e+000 -XAragonite: 1.1138e-003 -XStrontianite: 9.9889e-001 -XCa: 4.5511e-002 -XSr: 9.5449e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 94 -SrCO3 added: 9.4000e+000 -Log Sigma pi: -9.2512e+000 -XAragonite: 1.1022e-003 -XStrontianite: 9.9890e-001 -XCa: 4.5056e-002 -XSr: 9.5494e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 95 -SrCO3 added: 9.5000e+000 -Log Sigma pi: -9.2514e+000 -XAragonite: 1.0909e-003 -XStrontianite: 9.9891e-001 -XCa: 4.4610e-002 -XSr: 9.5539e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 96 -SrCO3 added: 9.6000e+000 -Log Sigma pi: -9.2516e+000 -XAragonite: 1.0797e-003 -XStrontianite: 9.9892e-001 -XCa: 4.4173e-002 -XSr: 9.5583e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 97 -SrCO3 added: 9.7000e+000 -Log Sigma pi: -9.2518e+000 -XAragonite: 1.0688e-003 -XStrontianite: 9.9893e-001 -XCa: 4.3744e-002 -XSr: 9.5626e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 98 -SrCO3 added: 9.8000e+000 -Log Sigma pi: -9.2520e+000 -XAragonite: 1.0582e-003 -XStrontianite: 9.9894e-001 -XCa: 4.3324e-002 -XSr: 9.5668e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 99 -SrCO3 added: 9.9000e+000 -Log Sigma pi: -9.2522e+000 -XAragonite: 1.0477e-003 -XStrontianite: 9.9895e-001 -XCa: 4.2911e-002 -XSr: 9.5709e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 100 -SrCO3 added: 10 -Log Sigma pi: -9.2524e+000 -XAragonite: 1.0374e-003 -XStrontianite: 9.9896e-001 -XCa: 4.2507e-002 -XSr: 9.5749e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -------------------------------- -End of Run after 1.352 Seconds. -------------------------------- - diff --git a/examples_pc/ex10.sel b/examples_pc/ex10.sel deleted file mode 100644 index 6a891ddb..00000000 --- a/examples_pc/ex10.sel +++ /dev/null @@ -1,621 +0,0 @@ - reaction lg_SigmaPi X_Arag X_Stront X_Ca_aq X_Sr_aq mol_Misc1 mol_Misc2 mol_Arag mol_Stront - 1.0000e-005 -8.3356e+000 9.9996e-001 4.1861e-005 9.9906e-001 9.4386e-004 1.0000e-010 1.0000e-010 6.5385e-006 2.7372e-010 - 2.0000e-005 -8.3352e+000 9.9992e-001 8.3830e-005 9.9811e-001 1.8871e-003 1.0000e-010 1.0000e-010 1.3075e-005 1.0962e-009 - 3.0000e-005 -8.3348e+000 9.9987e-001 1.2591e-004 9.9717e-001 2.8296e-003 1.0000e-010 1.0000e-010 1.9609e-005 2.4693e-009 - 4.0000e-005 -8.3345e+000 9.9983e-001 1.6809e-004 9.9623e-001 3.7714e-003 1.0000e-010 1.0000e-010 2.6142e-005 4.3950e-009 - 5.0000e-005 -8.3341e+000 9.9979e-001 2.1039e-004 9.9529e-001 4.7126e-003 1.0000e-010 1.0000e-010 3.2672e-005 6.8752e-009 - 6.0000e-005 -8.3337e+000 9.9975e-001 2.5279e-004 9.9435e-001 5.6532e-003 1.0000e-010 1.0000e-010 3.9200e-005 9.9120e-009 - 7.0000e-005 -8.3333e+000 9.9970e-001 2.9531e-004 9.9341e-001 6.5930e-003 1.0000e-010 1.0000e-010 4.5726e-005 1.3507e-008 - 8.0000e-005 -8.3329e+000 9.9966e-001 3.3794e-004 9.9247e-001 7.5322e-003 1.0000e-010 1.0000e-010 5.2249e-005 1.7663e-008 - 9.0000e-005 -8.3325e+000 9.9962e-001 3.8068e-004 9.9153e-001 8.4707e-003 1.0000e-010 1.0000e-010 5.8771e-005 2.2381e-008 - 1.0000e-004 -8.3322e+000 9.9958e-001 4.2353e-004 9.9059e-001 9.4086e-003 1.0000e-010 1.0000e-010 6.5291e-005 2.7664e-008 - 1.1000e-004 -8.3318e+000 9.9953e-001 4.6649e-004 9.8965e-001 1.0346e-002 1.0000e-010 1.0000e-010 7.1808e-005 3.3513e-008 - 1.2000e-004 -8.3314e+000 9.9949e-001 5.0956e-004 9.8872e-001 1.1282e-002 1.0000e-010 1.0000e-010 7.8323e-005 3.9931e-008 - 1.3000e-004 -8.3310e+000 9.9945e-001 5.5275e-004 9.8778e-001 1.2218e-002 1.0000e-010 1.0000e-010 8.4837e-005 4.6920e-008 - 1.4000e-004 -8.3306e+000 9.9940e-001 5.9605e-004 9.8685e-001 1.3153e-002 1.0000e-010 1.0000e-010 9.1348e-005 5.4481e-008 - 1.5000e-004 -8.3302e+000 9.9936e-001 6.3947e-004 9.8591e-001 1.4088e-002 1.0000e-010 1.0000e-010 9.7857e-005 6.2616e-008 - 1.6000e-004 -8.3299e+000 9.9932e-001 6.8300e-004 9.8498e-001 1.5022e-002 1.0000e-010 1.0000e-010 1.0436e-004 7.1329e-008 - 1.7000e-004 -8.3295e+000 9.9927e-001 7.2664e-004 9.8405e-001 1.5955e-002 1.0000e-010 1.0000e-010 1.1087e-004 8.0621e-008 - 1.8000e-004 -8.3291e+000 9.9923e-001 7.7041e-004 9.8311e-001 1.6887e-002 1.0000e-010 1.0000e-010 1.1737e-004 9.0493e-008 - 1.9000e-004 -8.3287e+000 9.9919e-001 8.1428e-004 9.8218e-001 1.7819e-002 1.0000e-010 1.0000e-010 1.2387e-004 1.0095e-007 - 2.0000e-004 -8.3283e+000 9.9914e-001 8.5828e-004 9.8125e-001 1.8750e-002 1.0000e-010 1.0000e-010 1.3037e-004 1.1199e-007 - 2.1000e-004 -8.3279e+000 9.9910e-001 9.0239e-004 9.8032e-001 1.9681e-002 1.0000e-010 1.0000e-010 1.3687e-004 1.2362e-007 - 2.2000e-004 -8.3275e+000 9.9905e-001 9.4662e-004 9.7939e-001 2.0611e-002 1.0000e-010 1.0000e-010 1.4336e-004 1.3584e-007 - 2.3000e-004 -8.3272e+000 9.9901e-001 9.9096e-004 9.7846e-001 2.1540e-002 1.0000e-010 1.0000e-010 1.4985e-004 1.4865e-007 - 2.4000e-004 -8.3268e+000 9.9896e-001 1.0354e-003 9.7753e-001 2.2468e-002 1.0000e-010 1.0000e-010 1.5634e-004 1.6205e-007 - 2.5000e-004 -8.3264e+000 9.9892e-001 1.0800e-003 9.7660e-001 2.3396e-002 1.0000e-010 1.0000e-010 1.6283e-004 1.7605e-007 - 2.6000e-004 -8.3260e+000 9.9888e-001 1.1247e-003 9.7568e-001 2.4323e-002 1.0000e-010 1.0000e-010 1.6932e-004 1.9065e-007 - 2.7000e-004 -8.3256e+000 9.9883e-001 1.1695e-003 9.7475e-001 2.5250e-002 1.0000e-010 1.0000e-010 1.7580e-004 2.0585e-007 - 2.8000e-004 -8.3252e+000 9.9879e-001 1.2145e-003 9.7382e-001 2.6176e-002 1.0000e-010 1.0000e-010 1.8228e-004 2.2165e-007 - 2.9000e-004 -8.3248e+000 9.9874e-001 1.2596e-003 9.7290e-001 2.7101e-002 1.0000e-010 1.0000e-010 1.8876e-004 2.3805e-007 - 3.0000e-004 -8.3245e+000 9.9870e-001 1.3047e-003 9.7197e-001 2.8025e-002 1.0000e-010 1.0000e-010 1.9524e-004 2.5507e-007 - 3.1000e-004 -8.3241e+000 9.9865e-001 1.3501e-003 9.7105e-001 2.8949e-002 1.0000e-010 1.0000e-010 2.0171e-004 2.7269e-007 - 3.2000e-004 -8.3237e+000 9.9860e-001 1.3955e-003 9.7013e-001 2.9872e-002 1.0000e-010 1.0000e-010 2.0819e-004 2.9093e-007 - 3.3000e-004 -8.3233e+000 9.9856e-001 1.4410e-003 9.6921e-001 3.0795e-002 1.0000e-010 1.0000e-010 2.1466e-004 3.0977e-007 - 3.4000e-004 -8.3229e+000 9.9851e-001 1.4867e-003 9.6828e-001 3.1717e-002 1.0000e-010 1.0000e-010 2.2112e-004 3.2924e-007 - 3.5000e-004 -8.3225e+000 9.9847e-001 1.5325e-003 9.6736e-001 3.2638e-002 1.0000e-010 1.0000e-010 2.2759e-004 3.4932e-007 - 3.6000e-004 -8.3221e+000 9.9842e-001 1.5785e-003 9.6644e-001 3.3558e-002 1.0000e-010 1.0000e-010 2.3406e-004 3.7003e-007 - 3.7000e-004 -8.3218e+000 9.9838e-001 1.6245e-003 9.6552e-001 3.4478e-002 1.0000e-010 1.0000e-010 2.4052e-004 3.9136e-007 - 3.8000e-004 -8.3214e+000 9.9833e-001 1.6707e-003 9.6460e-001 3.5397e-002 1.0000e-010 1.0000e-010 2.4698e-004 4.1331e-007 - 3.9000e-004 -8.3210e+000 9.9828e-001 1.7170e-003 9.6368e-001 3.6316e-002 1.0000e-010 1.0000e-010 2.5344e-004 4.3590e-007 - 4.0000e-004 -8.3206e+000 9.9824e-001 1.7634e-003 9.6277e-001 3.7234e-002 1.0000e-010 1.0000e-010 2.5989e-004 4.5911e-007 - 4.1000e-004 -8.3202e+000 9.9819e-001 1.8100e-003 9.6185e-001 3.8151e-002 1.0000e-010 1.0000e-010 2.6634e-004 4.8296e-007 - 4.2000e-004 -8.3198e+000 9.9814e-001 1.8567e-003 9.6093e-001 3.9067e-002 1.0000e-010 1.0000e-010 2.7280e-004 5.0744e-007 - 4.3000e-004 -8.3194e+000 9.9810e-001 1.9035e-003 9.6002e-001 3.9983e-002 1.0000e-010 1.0000e-010 2.7924e-004 5.3256e-007 - 4.4000e-004 -8.3191e+000 9.9805e-001 1.9505e-003 9.5910e-001 4.0898e-002 1.0000e-010 1.0000e-010 2.8569e-004 5.5832e-007 - 4.5000e-004 -8.3187e+000 9.9800e-001 1.9975e-003 9.5819e-001 4.1813e-002 1.0000e-010 1.0000e-010 2.9214e-004 5.8473e-007 - 4.6000e-004 -8.3183e+000 9.9796e-001 2.0448e-003 9.5727e-001 4.2727e-002 1.0000e-010 1.0000e-010 2.9858e-004 6.1177e-007 - 4.7000e-004 -8.3179e+000 9.9791e-001 2.0921e-003 9.5636e-001 4.3640e-002 1.0000e-010 1.0000e-010 3.0502e-004 6.3947e-007 - 4.8000e-004 -8.3175e+000 9.9786e-001 2.1396e-003 9.5545e-001 4.4552e-002 1.0000e-010 1.0000e-010 3.1146e-004 6.6782e-007 - 4.9000e-004 -8.3171e+000 9.9781e-001 2.1872e-003 9.5454e-001 4.5464e-002 1.0000e-010 1.0000e-010 3.1790e-004 6.9682e-007 - 5.0000e-004 -8.3167e+000 9.9777e-001 2.2349e-003 9.5362e-001 4.6375e-002 1.0000e-010 1.0000e-010 3.2433e-004 7.2648e-007 - 5.1000e-004 -8.3164e+000 9.9772e-001 2.2828e-003 9.5271e-001 4.7286e-002 1.0000e-010 1.0000e-010 3.3076e-004 7.5679e-007 - 5.2000e-004 -8.3160e+000 9.9767e-001 2.3308e-003 9.5180e-001 4.8196e-002 1.0000e-010 1.0000e-010 3.3719e-004 7.8776e-007 - 5.3000e-004 -8.3156e+000 9.9762e-001 2.3790e-003 9.5090e-001 4.9105e-002 1.0000e-010 1.0000e-010 3.4362e-004 8.1940e-007 - 5.4000e-004 -8.3152e+000 9.9757e-001 2.4272e-003 9.4999e-001 5.0013e-002 1.0000e-010 1.0000e-010 3.5004e-004 8.5171e-007 - 5.5000e-004 -8.3148e+000 9.9752e-001 2.4756e-003 9.4908e-001 5.0921e-002 1.0000e-010 1.0000e-010 3.5647e-004 8.8468e-007 - 5.6000e-004 -8.3144e+000 9.9748e-001 2.5242e-003 9.4817e-001 5.1828e-002 1.0000e-010 1.0000e-010 3.6289e-004 9.1832e-007 - 5.7000e-004 -8.3140e+000 9.9743e-001 2.5729e-003 9.4727e-001 5.2735e-002 1.0000e-010 1.0000e-010 3.6931e-004 9.5264e-007 - 5.8000e-004 -8.3136e+000 9.9738e-001 2.6217e-003 9.4636e-001 5.3641e-002 1.0000e-010 1.0000e-010 3.7572e-004 9.8763e-007 - 5.9000e-004 -8.3133e+000 9.9733e-001 2.6707e-003 9.4545e-001 5.4546e-002 1.0000e-010 1.0000e-010 3.8214e-004 1.0233e-006 - 6.0000e-004 -8.3129e+000 9.9728e-001 2.7198e-003 9.4455e-001 5.5450e-002 1.0000e-010 1.0000e-010 3.8855e-004 1.0597e-006 - 6.1000e-004 -8.3125e+000 9.9723e-001 2.7690e-003 9.4365e-001 5.6354e-002 1.0000e-010 1.0000e-010 3.9496e-004 1.0967e-006 - 6.2000e-004 -8.3121e+000 9.9718e-001 2.8184e-003 9.4274e-001 5.7257e-002 1.0000e-010 1.0000e-010 4.0137e-004 1.1344e-006 - 6.3000e-004 -8.3117e+000 9.9713e-001 2.8680e-003 9.4184e-001 5.8160e-002 1.0000e-010 1.0000e-010 4.0778e-004 1.1728e-006 - 6.4000e-004 -8.3113e+000 9.9708e-001 2.9176e-003 9.4094e-001 5.9062e-002 1.0000e-010 1.0000e-010 4.1418e-004 1.2120e-006 - 6.5000e-004 -8.3109e+000 9.9703e-001 2.9674e-003 9.4004e-001 5.9963e-002 1.0000e-010 1.0000e-010 4.2058e-004 1.2518e-006 - 6.6000e-004 -8.3105e+000 9.9698e-001 3.0174e-003 9.3914e-001 6.0863e-002 1.0000e-010 1.0000e-010 4.2698e-004 1.2923e-006 - 6.7000e-004 -8.3102e+000 9.9693e-001 3.0675e-003 9.3824e-001 6.1763e-002 1.0000e-010 1.0000e-010 4.3338e-004 1.3335e-006 - 6.8000e-004 -8.3098e+000 9.9688e-001 3.1178e-003 9.3734e-001 6.2662e-002 1.0000e-010 1.0000e-010 4.3977e-004 1.3754e-006 - 6.9000e-004 -8.3094e+000 9.9683e-001 3.1681e-003 9.3644e-001 6.3561e-002 1.0000e-010 1.0000e-010 4.4617e-004 1.4180e-006 - 7.0000e-004 -8.3090e+000 9.9678e-001 3.2187e-003 9.3554e-001 6.4459e-002 1.0000e-010 1.0000e-010 4.5256e-004 1.4613e-006 - 7.1000e-004 -8.3086e+000 9.9673e-001 3.2694e-003 9.3464e-001 6.5356e-002 1.0000e-010 1.0000e-010 4.5895e-004 1.5054e-006 - 7.2000e-004 -8.3082e+000 9.9668e-001 3.3202e-003 9.3375e-001 6.6253e-002 1.0000e-010 1.0000e-010 4.6533e-004 1.5501e-006 - 7.3000e-004 -8.3078e+000 9.9663e-001 3.3712e-003 9.3285e-001 6.7148e-002 1.0000e-010 1.0000e-010 4.7172e-004 1.5956e-006 - 7.4000e-004 -8.3074e+000 9.9658e-001 3.4223e-003 9.3196e-001 6.8044e-002 1.0000e-010 1.0000e-010 4.7810e-004 1.6418e-006 - 7.5000e-004 -8.3071e+000 9.9653e-001 3.4736e-003 9.3106e-001 6.8938e-002 1.0000e-010 1.0000e-010 4.8448e-004 1.6887e-006 - 7.6000e-004 -8.3067e+000 9.9647e-001 3.5250e-003 9.3017e-001 6.9832e-002 1.0000e-010 1.0000e-010 4.9086e-004 1.7364e-006 - 7.7000e-004 -8.3063e+000 9.9642e-001 3.5766e-003 9.2927e-001 7.0725e-002 1.0000e-010 1.0000e-010 4.9723e-004 1.7848e-006 - 7.8000e-004 -8.3059e+000 9.9637e-001 3.6283e-003 9.2838e-001 7.1618e-002 1.0000e-010 1.0000e-010 5.0360e-004 1.8339e-006 - 7.9000e-004 -8.3055e+000 9.9632e-001 3.6802e-003 9.2749e-001 7.2510e-002 1.0000e-010 1.0000e-010 5.0997e-004 1.8838e-006 - 8.0000e-004 -8.3051e+000 9.9627e-001 3.7323e-003 9.2660e-001 7.3401e-002 1.0000e-010 1.0000e-010 5.1634e-004 1.9344e-006 - 8.1000e-004 -8.3047e+000 9.9622e-001 3.7845e-003 9.2571e-001 7.4291e-002 1.0000e-010 1.0000e-010 5.2271e-004 1.9857e-006 - 8.2000e-004 -8.3043e+000 9.9616e-001 3.8368e-003 9.2482e-001 7.5181e-002 1.0000e-010 1.0000e-010 5.2907e-004 2.0378e-006 - 8.3000e-004 -8.3039e+000 9.9611e-001 3.8893e-003 9.2393e-001 7.6070e-002 1.0000e-010 1.0000e-010 5.3544e-004 2.0906e-006 - 8.4000e-004 -8.3036e+000 9.9606e-001 3.9420e-003 9.2304e-001 7.6959e-002 1.0000e-010 1.0000e-010 5.4180e-004 2.1442e-006 - 8.5000e-004 -8.3032e+000 9.9601e-001 3.9948e-003 9.2215e-001 7.7847e-002 1.0000e-010 1.0000e-010 5.4815e-004 2.1986e-006 - 8.6000e-004 -8.3028e+000 9.9595e-001 4.0478e-003 9.2127e-001 7.8734e-002 1.0000e-010 1.0000e-010 5.5451e-004 2.2537e-006 - 8.7000e-004 -8.3024e+000 9.9590e-001 4.1009e-003 9.2038e-001 7.9621e-002 1.0000e-010 1.0000e-010 5.6086e-004 2.3095e-006 - 8.8000e-004 -8.3020e+000 9.9585e-001 4.1542e-003 9.1949e-001 8.0506e-002 1.0000e-010 1.0000e-010 5.6721e-004 2.3662e-006 - 8.9000e-004 -8.3016e+000 9.9579e-001 4.2077e-003 9.1861e-001 8.1392e-002 1.0000e-010 1.0000e-010 5.7356e-004 2.4236e-006 - 9.0000e-004 -8.3012e+000 9.9574e-001 4.2613e-003 9.1772e-001 8.2276e-002 1.0000e-010 1.0000e-010 5.7991e-004 2.4818e-006 - 9.1000e-004 -8.3008e+000 9.9568e-001 4.3151e-003 9.1684e-001 8.3160e-002 1.0000e-010 1.0000e-010 5.8625e-004 2.5407e-006 - 9.2000e-004 -8.3004e+000 9.9563e-001 4.3690e-003 9.1596e-001 8.4043e-002 1.0000e-010 1.0000e-010 5.9260e-004 2.6004e-006 - 9.3000e-004 -8.3001e+000 9.9558e-001 4.4231e-003 9.1507e-001 8.4926e-002 1.0000e-010 1.0000e-010 5.9894e-004 2.6610e-006 - 9.4000e-004 -8.2997e+000 9.9552e-001 4.4774e-003 9.1419e-001 8.5808e-002 1.0000e-010 1.0000e-010 6.0527e-004 2.7223e-006 - 9.5000e-004 -8.2993e+000 9.9547e-001 4.5319e-003 9.1331e-001 8.6689e-002 1.0000e-010 1.0000e-010 6.1161e-004 2.7843e-006 - 9.6000e-004 -8.2989e+000 9.9541e-001 4.5865e-003 9.1243e-001 8.7570e-002 1.0000e-010 1.0000e-010 6.1794e-004 2.8472e-006 - 9.7000e-004 -8.2985e+000 9.9536e-001 4.6412e-003 9.1155e-001 8.8449e-002 1.0000e-010 1.0000e-010 6.2427e-004 2.9109e-006 - 9.8000e-004 -8.2981e+000 9.9530e-001 4.6962e-003 9.1067e-001 8.9329e-002 1.0000e-010 1.0000e-010 6.3060e-004 2.9754e-006 - 9.9000e-004 -8.2977e+000 9.9525e-001 4.7513e-003 9.0979e-001 9.0207e-002 1.0000e-010 1.0000e-010 6.3693e-004 3.0407e-006 - 1.0000e-003 -8.2974e+000 9.9426e-001 5.7398e-003 9.0897e-001 9.1032e-002 6.4587e-004 7.0992e-007 6.4287e-004 3.7113e-006 - 1.0100e-003 -8.2974e+000 9.7912e-001 2.0883e-002 9.0897e-001 9.1032e-002 6.4421e-004 1.2376e-005 6.4287e-004 1.3711e-005 - 1.0200e-003 -8.2974e+000 9.6443e-001 3.5571e-002 9.0897e-001 9.1032e-002 6.4254e-004 2.4042e-005 6.4287e-004 2.3711e-005 - 1.0300e-003 -8.2974e+000 9.5017e-001 4.9826e-002 9.0897e-001 9.1032e-002 6.4087e-004 3.5709e-005 6.4287e-004 3.3711e-005 - 1.0400e-003 -8.2974e+000 9.3633e-001 6.3665e-002 9.0897e-001 9.1032e-002 6.3921e-004 4.7375e-005 6.4287e-004 4.3711e-005 - 1.0500e-003 -8.2974e+000 9.2289e-001 7.7107e-002 9.0897e-001 9.1032e-002 6.3754e-004 5.9041e-005 6.4287e-004 5.3711e-005 - 1.0600e-003 -8.2974e+000 9.0983e-001 9.0168e-002 9.0897e-001 9.1032e-002 6.3587e-004 7.0707e-005 6.4287e-004 6.3711e-005 - 1.0700e-003 -8.2974e+000 8.9713e-001 1.0287e-001 9.0897e-001 9.1032e-002 6.3421e-004 8.2373e-005 6.4287e-004 7.3711e-005 - 1.0800e-003 -8.2974e+000 8.8479e-001 1.1521e-001 9.0897e-001 9.1032e-002 6.3254e-004 9.4040e-005 6.4287e-004 8.3711e-005 - 1.0900e-003 -8.2974e+000 8.7278e-001 1.2722e-001 9.0897e-001 9.1032e-002 6.3088e-004 1.0571e-004 6.4287e-004 9.3711e-005 - 1.1000e-003 -8.2974e+000 8.6109e-001 1.3891e-001 9.0897e-001 9.1032e-002 6.2921e-004 1.1737e-004 6.4287e-004 1.0371e-004 - 1.1100e-003 -8.2974e+000 8.4970e-001 1.5030e-001 9.0897e-001 9.1032e-002 6.2754e-004 1.2904e-004 6.4287e-004 1.1371e-004 - 1.1200e-003 -8.2974e+000 8.3862e-001 1.6138e-001 9.0897e-001 9.1032e-002 6.2588e-004 1.4070e-004 6.4287e-004 1.2371e-004 - 1.1300e-003 -8.2974e+000 8.2782e-001 1.7218e-001 9.0897e-001 9.1032e-002 6.2421e-004 1.5237e-004 6.4287e-004 1.3371e-004 - 1.1400e-003 -8.2974e+000 8.1730e-001 1.8270e-001 9.0897e-001 9.1032e-002 6.2254e-004 1.6404e-004 6.4287e-004 1.4371e-004 - 1.1500e-003 -8.2974e+000 8.0704e-001 1.9296e-001 9.0897e-001 9.1032e-002 6.2088e-004 1.7570e-004 6.4287e-004 1.5371e-004 - 1.1600e-003 -8.2974e+000 7.9703e-001 2.0297e-001 9.0897e-001 9.1032e-002 6.1921e-004 1.8737e-004 6.4287e-004 1.6371e-004 - 1.1700e-003 -8.2974e+000 7.8727e-001 2.1273e-001 9.0897e-001 9.1032e-002 6.1755e-004 1.9904e-004 6.4287e-004 1.7371e-004 - 1.1800e-003 -8.2974e+000 7.7775e-001 2.2225e-001 9.0897e-001 9.1032e-002 6.1588e-004 2.1070e-004 6.4287e-004 1.8371e-004 - 1.1900e-003 -8.2974e+000 7.6845e-001 2.3155e-001 9.0897e-001 9.1032e-002 6.1421e-004 2.2237e-004 6.4287e-004 1.9371e-004 - 1.2000e-003 -8.2974e+000 7.5937e-001 2.4063e-001 9.0897e-001 9.1032e-002 6.1255e-004 2.3403e-004 6.4287e-004 2.0371e-004 - 1.2100e-003 -8.2974e+000 7.5051e-001 2.4949e-001 9.0897e-001 9.1032e-002 6.1088e-004 2.4570e-004 6.4287e-004 2.1371e-004 - 1.2200e-003 -8.2974e+000 7.4185e-001 2.5815e-001 9.0897e-001 9.1032e-002 6.0922e-004 2.5737e-004 6.4287e-004 2.2371e-004 - 1.2300e-003 -8.2974e+000 7.3338e-001 2.6662e-001 9.0897e-001 9.1032e-002 6.0755e-004 2.6903e-004 6.4287e-004 2.3371e-004 - 1.2400e-003 -8.2974e+000 7.2511e-001 2.7489e-001 9.0897e-001 9.1032e-002 6.0588e-004 2.8070e-004 6.4287e-004 2.4371e-004 - 1.2500e-003 -8.2974e+000 7.1702e-001 2.8298e-001 9.0897e-001 9.1032e-002 6.0422e-004 2.9236e-004 6.4287e-004 2.5371e-004 - 1.2600e-003 -8.2974e+000 7.0911e-001 2.9089e-001 9.0897e-001 9.1032e-002 6.0255e-004 3.0403e-004 6.4287e-004 2.6371e-004 - 1.2700e-003 -8.2974e+000 7.0138e-001 2.9862e-001 9.0897e-001 9.1032e-002 6.0088e-004 3.1570e-004 6.4287e-004 2.7371e-004 - 1.2800e-003 -8.2974e+000 6.9381e-001 3.0619e-001 9.0897e-001 9.1032e-002 5.9922e-004 3.2736e-004 6.4287e-004 2.8371e-004 - 1.2900e-003 -8.2974e+000 6.8640e-001 3.1360e-001 9.0897e-001 9.1032e-002 5.9755e-004 3.3903e-004 6.4287e-004 2.9371e-004 - 1.3000e-003 -8.2974e+000 6.7915e-001 3.2085e-001 9.0897e-001 9.1032e-002 5.9589e-004 3.5070e-004 6.4287e-004 3.0371e-004 - 1.3100e-003 -8.2974e+000 6.7205e-001 3.2795e-001 9.0897e-001 9.1032e-002 5.9422e-004 3.6236e-004 6.4287e-004 3.1371e-004 - 1.3200e-003 -8.2974e+000 6.6510e-001 3.3490e-001 9.0897e-001 9.1032e-002 5.9255e-004 3.7403e-004 6.4287e-004 3.2371e-004 - 1.3300e-003 -8.2974e+000 6.5829e-001 3.4171e-001 9.0897e-001 9.1032e-002 5.9089e-004 3.8569e-004 6.4287e-004 3.3371e-004 - 1.3400e-003 -8.2974e+000 6.5161e-001 3.4839e-001 9.0897e-001 9.1032e-002 5.8922e-004 3.9736e-004 6.4287e-004 3.4371e-004 - 1.3500e-003 -8.2974e+000 6.4508e-001 3.5492e-001 9.0897e-001 9.1032e-002 5.8755e-004 4.0903e-004 6.4287e-004 3.5371e-004 - 1.3600e-003 -8.2974e+000 6.3867e-001 3.6133e-001 9.0897e-001 9.1032e-002 5.8589e-004 4.2069e-004 6.4287e-004 3.6371e-004 - 1.3700e-003 -8.2974e+000 6.3238e-001 3.6762e-001 9.0897e-001 9.1032e-002 5.8422e-004 4.3236e-004 6.4287e-004 3.7371e-004 - 1.3800e-003 -8.2974e+000 6.2622e-001 3.7378e-001 9.0897e-001 9.1032e-002 5.8256e-004 4.4403e-004 6.4287e-004 3.8371e-004 - 1.3900e-003 -8.2974e+000 6.2018e-001 3.7982e-001 9.0897e-001 9.1032e-002 5.8089e-004 4.5569e-004 6.4287e-004 3.9371e-004 - 1.4000e-003 -8.2974e+000 6.1426e-001 3.8574e-001 9.0897e-001 9.1032e-002 5.7922e-004 4.6736e-004 6.4287e-004 4.0371e-004 - 1.4100e-003 -8.2974e+000 6.0844e-001 3.9156e-001 9.0897e-001 9.1032e-002 5.7756e-004 4.7902e-004 6.4287e-004 4.1371e-004 - 1.4200e-003 -8.2974e+000 6.0274e-001 3.9726e-001 9.0897e-001 9.1032e-002 5.7589e-004 4.9069e-004 6.4287e-004 4.2371e-004 - 1.4300e-003 -8.2974e+000 5.9714e-001 4.0286e-001 9.0897e-001 9.1032e-002 5.7422e-004 5.0236e-004 6.4287e-004 4.3371e-004 - 1.4400e-003 -8.2974e+000 5.9164e-001 4.0836e-001 9.0897e-001 9.1032e-002 5.7256e-004 5.1402e-004 6.4287e-004 4.4371e-004 - 1.4500e-003 -8.2974e+000 5.8625e-001 4.1375e-001 9.0897e-001 9.1032e-002 5.7089e-004 5.2569e-004 6.4287e-004 4.5371e-004 - 1.4600e-003 -8.2974e+000 5.8095e-001 4.1905e-001 9.0897e-001 9.1032e-002 5.6923e-004 5.3736e-004 6.4287e-004 4.6371e-004 - 1.4700e-003 -8.2974e+000 5.7575e-001 4.2425e-001 9.0897e-001 9.1032e-002 5.6756e-004 5.4902e-004 6.4287e-004 4.7371e-004 - 1.4800e-003 -8.2974e+000 5.7064e-001 4.2936e-001 9.0897e-001 9.1032e-002 5.6589e-004 5.6069e-004 6.4287e-004 4.8371e-004 - 1.4900e-003 -8.2974e+000 5.6562e-001 4.3438e-001 9.0897e-001 9.1032e-002 5.6423e-004 5.7235e-004 6.4287e-004 4.9371e-004 - 1.5000e-003 -8.2974e+000 5.6068e-001 4.3932e-001 9.0897e-001 9.1032e-002 5.6256e-004 5.8402e-004 6.4287e-004 5.0371e-004 - 1.5100e-003 -8.2974e+000 5.5584e-001 4.4416e-001 9.0897e-001 9.1032e-002 5.6090e-004 5.9569e-004 6.4287e-004 5.1371e-004 - 1.5200e-003 -8.2974e+000 5.5107e-001 4.4893e-001 9.0897e-001 9.1032e-002 5.5923e-004 6.0735e-004 6.4287e-004 5.2371e-004 - 1.5300e-003 -8.2974e+000 5.4639e-001 4.5361e-001 9.0897e-001 9.1032e-002 5.5756e-004 6.1902e-004 6.4287e-004 5.3371e-004 - 1.5400e-003 -8.2974e+000 5.4178e-001 4.5822e-001 9.0897e-001 9.1032e-002 5.5590e-004 6.3068e-004 6.4287e-004 5.4371e-004 - 1.5500e-003 -8.2974e+000 5.3726e-001 4.6274e-001 9.0897e-001 9.1032e-002 5.5423e-004 6.4235e-004 6.4287e-004 5.5371e-004 - 1.5600e-003 -8.2974e+000 5.3280e-001 4.6720e-001 9.0897e-001 9.1032e-002 5.5256e-004 6.5402e-004 6.4287e-004 5.6371e-004 - 1.5700e-003 -8.2974e+000 5.2842e-001 4.7158e-001 9.0897e-001 9.1032e-002 5.5090e-004 6.6568e-004 6.4287e-004 5.7371e-004 - 1.5800e-003 -8.2974e+000 5.2412e-001 4.7588e-001 9.0897e-001 9.1032e-002 5.4923e-004 6.7735e-004 6.4287e-004 5.8371e-004 - 1.5900e-003 -8.2974e+000 5.1988e-001 4.8012e-001 9.0897e-001 9.1032e-002 5.4757e-004 6.8902e-004 6.4287e-004 5.9371e-004 - 1.6000e-003 -8.2974e+000 5.1571e-001 4.8429e-001 9.0897e-001 9.1032e-002 5.4590e-004 7.0068e-004 6.4287e-004 6.0371e-004 - 1.6100e-003 -8.2974e+000 5.1160e-001 4.8840e-001 9.0897e-001 9.1032e-002 5.4423e-004 7.1235e-004 6.4287e-004 6.1371e-004 - 1.6200e-003 -8.2974e+000 5.0756e-001 4.9244e-001 9.0897e-001 9.1032e-002 5.4257e-004 7.2401e-004 6.4287e-004 6.2371e-004 - 1.6300e-003 -8.2974e+000 5.0359e-001 4.9641e-001 9.0897e-001 9.1032e-002 5.4090e-004 7.3568e-004 6.4287e-004 6.3371e-004 - 1.6400e-003 -8.2974e+000 4.9967e-001 5.0033e-001 9.0897e-001 9.1032e-002 5.3923e-004 7.4735e-004 6.4287e-004 6.4371e-004 - 1.6500e-003 -8.2974e+000 4.9582e-001 5.0418e-001 9.0897e-001 9.1032e-002 5.3757e-004 7.5901e-004 6.4287e-004 6.5371e-004 - 1.6600e-003 -8.2974e+000 4.9202e-001 5.0798e-001 9.0897e-001 9.1032e-002 5.3590e-004 7.7068e-004 6.4287e-004 6.6371e-004 - 1.6700e-003 -8.2974e+000 4.8829e-001 5.1171e-001 9.0897e-001 9.1032e-002 5.3424e-004 7.8235e-004 6.4287e-004 6.7371e-004 - 1.6800e-003 -8.2974e+000 4.8461e-001 5.1539e-001 9.0897e-001 9.1032e-002 5.3257e-004 7.9401e-004 6.4287e-004 6.8371e-004 - 1.6900e-003 -8.2974e+000 4.8098e-001 5.1902e-001 9.0897e-001 9.1032e-002 5.3090e-004 8.0568e-004 6.4287e-004 6.9371e-004 - 1.7000e-003 -8.2974e+000 4.7741e-001 5.2259e-001 9.0897e-001 9.1032e-002 5.2924e-004 8.1734e-004 6.4287e-004 7.0371e-004 - 1.7100e-003 -8.2974e+000 4.7389e-001 5.2611e-001 9.0897e-001 9.1032e-002 5.2757e-004 8.2901e-004 6.4287e-004 7.1371e-004 - 1.7200e-003 -8.2974e+000 4.7042e-001 5.2958e-001 9.0897e-001 9.1032e-002 5.2591e-004 8.4068e-004 6.4287e-004 7.2371e-004 - 1.7300e-003 -8.2974e+000 4.6700e-001 5.3300e-001 9.0897e-001 9.1032e-002 5.2424e-004 8.5234e-004 6.4287e-004 7.3371e-004 - 1.7400e-003 -8.2974e+000 4.6364e-001 5.3636e-001 9.0897e-001 9.1032e-002 5.2257e-004 8.6401e-004 6.4287e-004 7.4371e-004 - 1.7500e-003 -8.2974e+000 4.6032e-001 5.3968e-001 9.0897e-001 9.1032e-002 5.2091e-004 8.7568e-004 6.4287e-004 7.5371e-004 - 1.7600e-003 -8.2974e+000 4.5704e-001 5.4296e-001 9.0897e-001 9.1032e-002 5.1924e-004 8.8734e-004 6.4287e-004 7.6371e-004 - 1.7700e-003 -8.2974e+000 4.5382e-001 5.4618e-001 9.0897e-001 9.1032e-002 5.1757e-004 8.9901e-004 6.4287e-004 7.7371e-004 - 1.7800e-003 -8.2974e+000 4.5064e-001 5.4936e-001 9.0897e-001 9.1032e-002 5.1591e-004 9.1067e-004 6.4287e-004 7.8371e-004 - 1.7900e-003 -8.2974e+000 4.4750e-001 5.5250e-001 9.0897e-001 9.1032e-002 5.1424e-004 9.2234e-004 6.4287e-004 7.9371e-004 - 1.8000e-003 -8.2974e+000 4.4441e-001 5.5559e-001 9.0897e-001 9.1032e-002 5.1258e-004 9.3401e-004 6.4287e-004 8.0371e-004 - 1.8100e-003 -8.2974e+000 4.4136e-001 5.5864e-001 9.0897e-001 9.1032e-002 5.1091e-004 9.4567e-004 6.4287e-004 8.1371e-004 - 1.8200e-003 -8.2974e+000 4.3835e-001 5.6165e-001 9.0897e-001 9.1032e-002 5.0924e-004 9.5734e-004 6.4287e-004 8.2371e-004 - 1.8300e-003 -8.2974e+000 4.3538e-001 5.6462e-001 9.0897e-001 9.1032e-002 5.0758e-004 9.6900e-004 6.4287e-004 8.3371e-004 - 1.8400e-003 -8.2974e+000 4.3245e-001 5.6755e-001 9.0897e-001 9.1032e-002 5.0591e-004 9.8067e-004 6.4287e-004 8.4371e-004 - 1.8500e-003 -8.2974e+000 4.2956e-001 5.7044e-001 9.0897e-001 9.1032e-002 5.0424e-004 9.9234e-004 6.4287e-004 8.5371e-004 - 1.8600e-003 -8.2974e+000 4.2671e-001 5.7329e-001 9.0897e-001 9.1032e-002 5.0258e-004 1.0040e-003 6.4287e-004 8.6371e-004 - 1.8700e-003 -8.2974e+000 4.2389e-001 5.7611e-001 9.0897e-001 9.1032e-002 5.0091e-004 1.0157e-003 6.4287e-004 8.7371e-004 - 1.8800e-003 -8.2974e+000 4.2112e-001 5.7888e-001 9.0897e-001 9.1032e-002 4.9925e-004 1.0273e-003 6.4287e-004 8.8371e-004 - 1.8900e-003 -8.2974e+000 4.1838e-001 5.8162e-001 9.0897e-001 9.1032e-002 4.9758e-004 1.0390e-003 6.4287e-004 8.9371e-004 - 1.9000e-003 -8.2974e+000 4.1567e-001 5.8433e-001 9.0897e-001 9.1032e-002 4.9591e-004 1.0507e-003 6.4287e-004 9.0371e-004 - 1.9100e-003 -8.2974e+000 4.1300e-001 5.8700e-001 9.0897e-001 9.1032e-002 4.9425e-004 1.0623e-003 6.4287e-004 9.1371e-004 - 1.9200e-003 -8.2974e+000 4.1037e-001 5.8963e-001 9.0897e-001 9.1032e-002 4.9258e-004 1.0740e-003 6.4287e-004 9.2371e-004 - 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2.0200e-003 -8.2974e+000 3.8574e-001 6.1426e-001 9.0897e-001 9.1032e-002 4.7592e-004 1.1907e-003 6.4287e-004 1.0237e-003 - 2.0300e-003 -8.2974e+000 3.8344e-001 6.1656e-001 9.0897e-001 9.1032e-002 4.7425e-004 1.2023e-003 6.4287e-004 1.0337e-003 - 2.0400e-003 -8.2974e+000 3.8117e-001 6.1883e-001 9.0897e-001 9.1032e-002 4.7259e-004 1.2140e-003 6.4287e-004 1.0437e-003 - 2.0500e-003 -8.2974e+000 3.7892e-001 6.2108e-001 9.0897e-001 9.1032e-002 4.7092e-004 1.2257e-003 6.4287e-004 1.0537e-003 - 2.0600e-003 -8.2974e+000 3.7670e-001 6.2330e-001 9.0897e-001 9.1032e-002 4.6925e-004 1.2373e-003 6.4287e-004 1.0637e-003 - 2.0700e-003 -8.2974e+000 3.7451e-001 6.2549e-001 9.0897e-001 9.1032e-002 4.6759e-004 1.2490e-003 6.4287e-004 1.0737e-003 - 2.0800e-003 -8.2974e+000 3.7234e-001 6.2766e-001 9.0897e-001 9.1032e-002 4.6592e-004 1.2607e-003 6.4287e-004 1.0837e-003 - 2.0900e-003 -8.2974e+000 3.7019e-001 6.2981e-001 9.0897e-001 9.1032e-002 4.6426e-004 1.2723e-003 6.4287e-004 1.0937e-003 - 2.1000e-003 -8.2974e+000 3.6807e-001 6.3193e-001 9.0897e-001 9.1032e-002 4.6259e-004 1.2840e-003 6.4287e-004 1.1037e-003 - 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2.8300e-003 -8.2974e+000 2.5958e-001 7.4042e-001 9.0897e-001 9.1032e-002 3.4096e-004 2.1356e-003 6.4287e-004 1.8337e-003 - 2.8400e-003 -8.2974e+000 2.5854e-001 7.4146e-001 9.0897e-001 9.1032e-002 3.3929e-004 2.1473e-003 6.4287e-004 1.8437e-003 - 2.8500e-003 -8.2974e+000 2.5750e-001 7.4250e-001 9.0897e-001 9.1032e-002 3.3762e-004 2.1590e-003 6.4287e-004 1.8537e-003 - 2.8600e-003 -8.2974e+000 2.5647e-001 7.4353e-001 9.0897e-001 9.1032e-002 3.3596e-004 2.1706e-003 6.4287e-004 1.8637e-003 - 2.8700e-003 -8.2974e+000 2.5545e-001 7.4455e-001 9.0897e-001 9.1032e-002 3.3429e-004 2.1823e-003 6.4287e-004 1.8737e-003 - 2.8800e-003 -8.2974e+000 2.5444e-001 7.4556e-001 9.0897e-001 9.1032e-002 3.3263e-004 2.1940e-003 6.4287e-004 1.8837e-003 - 2.8900e-003 -8.2974e+000 2.5344e-001 7.4656e-001 9.0897e-001 9.1032e-002 3.3096e-004 2.2056e-003 6.4287e-004 1.8937e-003 - 2.9000e-003 -8.2974e+000 2.5244e-001 7.4756e-001 9.0897e-001 9.1032e-002 3.2929e-004 2.2173e-003 6.4287e-004 1.9037e-003 - 2.9100e-003 -8.2974e+000 2.5146e-001 7.4854e-001 9.0897e-001 9.1032e-002 3.2763e-004 2.2290e-003 6.4287e-004 1.9137e-003 - 2.9200e-003 -8.2974e+000 2.5048e-001 7.4952e-001 9.0897e-001 9.1032e-002 3.2596e-004 2.2406e-003 6.4287e-004 1.9237e-003 - 2.9300e-003 -8.2974e+000 2.4951e-001 7.5049e-001 9.0897e-001 9.1032e-002 3.2429e-004 2.2523e-003 6.4287e-004 1.9337e-003 - 2.9400e-003 -8.2974e+000 2.4854e-001 7.5146e-001 9.0897e-001 9.1032e-002 3.2263e-004 2.2640e-003 6.4287e-004 1.9437e-003 - 2.9500e-003 -8.2974e+000 2.4758e-001 7.5242e-001 9.0897e-001 9.1032e-002 3.2096e-004 2.2756e-003 6.4287e-004 1.9537e-003 - 2.9600e-003 -8.2974e+000 2.4663e-001 7.5337e-001 9.0897e-001 9.1032e-002 3.1930e-004 2.2873e-003 6.4287e-004 1.9637e-003 - 2.9700e-003 -8.2974e+000 2.4569e-001 7.5431e-001 9.0897e-001 9.1032e-002 3.1763e-004 2.2990e-003 6.4287e-004 1.9737e-003 - 2.9800e-003 -8.2974e+000 2.4476e-001 7.5524e-001 9.0897e-001 9.1032e-002 3.1596e-004 2.3106e-003 6.4287e-004 1.9837e-003 - 2.9900e-003 -8.2974e+000 2.4383e-001 7.5617e-001 9.0897e-001 9.1032e-002 3.1430e-004 2.3223e-003 6.4287e-004 1.9937e-003 - 3.0000e-003 -8.2974e+000 2.4291e-001 7.5709e-001 9.0897e-001 9.1032e-002 3.1263e-004 2.3340e-003 6.4287e-004 2.0037e-003 - 3.0100e-003 -8.2974e+000 2.4199e-001 7.5801e-001 9.0897e-001 9.1032e-002 3.1097e-004 2.3456e-003 6.4287e-004 2.0137e-003 - 3.0200e-003 -8.2974e+000 2.4108e-001 7.5892e-001 9.0897e-001 9.1032e-002 3.0930e-004 2.3573e-003 6.4287e-004 2.0237e-003 - 3.0300e-003 -8.2974e+000 2.4018e-001 7.5982e-001 9.0897e-001 9.1032e-002 3.0763e-004 2.3689e-003 6.4287e-004 2.0337e-003 - 3.0400e-003 -8.2974e+000 2.3929e-001 7.6071e-001 9.0897e-001 9.1032e-002 3.0597e-004 2.3806e-003 6.4287e-004 2.0437e-003 - 3.0500e-003 -8.2974e+000 2.3840e-001 7.6160e-001 9.0897e-001 9.1032e-002 3.0430e-004 2.3923e-003 6.4287e-004 2.0537e-003 - 3.0600e-003 -8.2974e+000 2.3752e-001 7.6248e-001 9.0897e-001 9.1032e-002 3.0263e-004 2.4039e-003 6.4287e-004 2.0637e-003 - 3.0700e-003 -8.2974e+000 2.3665e-001 7.6335e-001 9.0897e-001 9.1032e-002 3.0097e-004 2.4156e-003 6.4287e-004 2.0737e-003 - 3.0800e-003 -8.2974e+000 2.3578e-001 7.6422e-001 9.0897e-001 9.1032e-002 2.9930e-004 2.4273e-003 6.4287e-004 2.0837e-003 - 3.0900e-003 -8.2974e+000 2.3492e-001 7.6508e-001 9.0897e-001 9.1032e-002 2.9764e-004 2.4389e-003 6.4287e-004 2.0937e-003 - 3.1000e-003 -8.2974e+000 2.3406e-001 7.6594e-001 9.0897e-001 9.1032e-002 2.9597e-004 2.4506e-003 6.4287e-004 2.1037e-003 - 3.1100e-003 -8.2974e+000 2.3321e-001 7.6679e-001 9.0897e-001 9.1032e-002 2.9430e-004 2.4623e-003 6.4287e-004 2.1137e-003 - 3.1200e-003 -8.2974e+000 2.3237e-001 7.6763e-001 9.0897e-001 9.1032e-002 2.9264e-004 2.4739e-003 6.4287e-004 2.1237e-003 - 3.1300e-003 -8.2974e+000 2.3153e-001 7.6847e-001 9.0897e-001 9.1032e-002 2.9097e-004 2.4856e-003 6.4287e-004 2.1337e-003 - 3.1400e-003 -8.2974e+000 2.3070e-001 7.6930e-001 9.0897e-001 9.1032e-002 2.8930e-004 2.4973e-003 6.4287e-004 2.1437e-003 - 3.1500e-003 -8.2974e+000 2.2988e-001 7.7012e-001 9.0897e-001 9.1032e-002 2.8764e-004 2.5089e-003 6.4287e-004 2.1537e-003 - 3.1600e-003 -8.2974e+000 2.2906e-001 7.7094e-001 9.0897e-001 9.1032e-002 2.8597e-004 2.5206e-003 6.4287e-004 2.1637e-003 - 3.1700e-003 -8.2974e+000 2.2824e-001 7.7176e-001 9.0897e-001 9.1032e-002 2.8431e-004 2.5323e-003 6.4287e-004 2.1737e-003 - 3.1800e-003 -8.2974e+000 2.2744e-001 7.7256e-001 9.0897e-001 9.1032e-002 2.8264e-004 2.5439e-003 6.4287e-004 2.1837e-003 - 3.1900e-003 -8.2974e+000 2.2664e-001 7.7336e-001 9.0897e-001 9.1032e-002 2.8097e-004 2.5556e-003 6.4287e-004 2.1937e-003 - 3.2000e-003 -8.2974e+000 2.2584e-001 7.7416e-001 9.0897e-001 9.1032e-002 2.7931e-004 2.5673e-003 6.4287e-004 2.2037e-003 - 3.2100e-003 -8.2974e+000 2.2505e-001 7.7495e-001 9.0897e-001 9.1032e-002 2.7764e-004 2.5789e-003 6.4287e-004 2.2137e-003 - 3.2200e-003 -8.2974e+000 2.2426e-001 7.7574e-001 9.0897e-001 9.1032e-002 2.7597e-004 2.5906e-003 6.4287e-004 2.2237e-003 - 3.2300e-003 -8.2974e+000 2.2348e-001 7.7652e-001 9.0897e-001 9.1032e-002 2.7431e-004 2.6023e-003 6.4287e-004 2.2337e-003 - 3.2400e-003 -8.2974e+000 2.2271e-001 7.7729e-001 9.0897e-001 9.1032e-002 2.7264e-004 2.6139e-003 6.4287e-004 2.2437e-003 - 3.2500e-003 -8.2974e+000 2.2194e-001 7.7806e-001 9.0897e-001 9.1032e-002 2.7098e-004 2.6256e-003 6.4287e-004 2.2537e-003 - 3.2600e-003 -8.2974e+000 2.2118e-001 7.7882e-001 9.0897e-001 9.1032e-002 2.6931e-004 2.6373e-003 6.4287e-004 2.2637e-003 - 3.2700e-003 -8.2974e+000 2.2042e-001 7.7958e-001 9.0897e-001 9.1032e-002 2.6764e-004 2.6489e-003 6.4287e-004 2.2737e-003 - 3.2800e-003 -8.2974e+000 2.1967e-001 7.8033e-001 9.0897e-001 9.1032e-002 2.6598e-004 2.6606e-003 6.4287e-004 2.2837e-003 - 3.2900e-003 -8.2974e+000 2.1892e-001 7.8108e-001 9.0897e-001 9.1032e-002 2.6431e-004 2.6723e-003 6.4287e-004 2.2937e-003 - 3.3000e-003 -8.2974e+000 2.1817e-001 7.8183e-001 9.0897e-001 9.1032e-002 2.6265e-004 2.6839e-003 6.4287e-004 2.3037e-003 - 3.3100e-003 -8.2974e+000 2.1744e-001 7.8256e-001 9.0897e-001 9.1032e-002 2.6098e-004 2.6956e-003 6.4287e-004 2.3137e-003 - 3.3200e-003 -8.2974e+000 2.1670e-001 7.8330e-001 9.0897e-001 9.1032e-002 2.5931e-004 2.7073e-003 6.4287e-004 2.3237e-003 - 3.3300e-003 -8.2974e+000 2.1598e-001 7.8402e-001 9.0897e-001 9.1032e-002 2.5765e-004 2.7189e-003 6.4287e-004 2.3337e-003 - 3.3400e-003 -8.2974e+000 2.1525e-001 7.8475e-001 9.0897e-001 9.1032e-002 2.5598e-004 2.7306e-003 6.4287e-004 2.3437e-003 - 3.3500e-003 -8.2974e+000 2.1453e-001 7.8547e-001 9.0897e-001 9.1032e-002 2.5431e-004 2.7423e-003 6.4287e-004 2.3537e-003 - 3.3600e-003 -8.2974e+000 2.1382e-001 7.8618e-001 9.0897e-001 9.1032e-002 2.5265e-004 2.7539e-003 6.4287e-004 2.3637e-003 - 3.3700e-003 -8.2974e+000 2.1311e-001 7.8689e-001 9.0897e-001 9.1032e-002 2.5098e-004 2.7656e-003 6.4287e-004 2.3737e-003 - 3.3800e-003 -8.2974e+000 2.1241e-001 7.8759e-001 9.0897e-001 9.1032e-002 2.4932e-004 2.7773e-003 6.4287e-004 2.3837e-003 - 3.3900e-003 -8.2974e+000 2.1171e-001 7.8829e-001 9.0897e-001 9.1032e-002 2.4765e-004 2.7889e-003 6.4287e-004 2.3937e-003 - 3.4000e-003 -8.2974e+000 2.1101e-001 7.8899e-001 9.0897e-001 9.1032e-002 2.4598e-004 2.8006e-003 6.4287e-004 2.4037e-003 - 3.4100e-003 -8.2974e+000 2.1032e-001 7.8968e-001 9.0897e-001 9.1032e-002 2.4432e-004 2.8123e-003 6.4287e-004 2.4137e-003 - 3.4200e-003 -8.2974e+000 2.0964e-001 7.9036e-001 9.0897e-001 9.1032e-002 2.4265e-004 2.8239e-003 6.4287e-004 2.4237e-003 - 3.4300e-003 -8.2974e+000 2.0896e-001 7.9104e-001 9.0897e-001 9.1032e-002 2.4098e-004 2.8356e-003 6.4287e-004 2.4337e-003 - 3.4400e-003 -8.2974e+000 2.0828e-001 7.9172e-001 9.0897e-001 9.1032e-002 2.3932e-004 2.8473e-003 6.4287e-004 2.4437e-003 - 3.4500e-003 -8.2974e+000 2.0761e-001 7.9239e-001 9.0897e-001 9.1032e-002 2.3765e-004 2.8589e-003 6.4287e-004 2.4537e-003 - 3.4600e-003 -8.2974e+000 2.0694e-001 7.9306e-001 9.0897e-001 9.1032e-002 2.3599e-004 2.8706e-003 6.4287e-004 2.4637e-003 - 3.4700e-003 -8.2974e+000 2.0627e-001 7.9373e-001 9.0897e-001 9.1032e-002 2.3432e-004 2.8823e-003 6.4287e-004 2.4737e-003 - 3.4800e-003 -8.2974e+000 2.0561e-001 7.9439e-001 9.0897e-001 9.1032e-002 2.3265e-004 2.8939e-003 6.4287e-004 2.4837e-003 - 3.4900e-003 -8.2974e+000 2.0496e-001 7.9504e-001 9.0897e-001 9.1032e-002 2.3099e-004 2.9056e-003 6.4287e-004 2.4937e-003 - 3.5000e-003 -8.2974e+000 2.0431e-001 7.9569e-001 9.0897e-001 9.1032e-002 2.2932e-004 2.9173e-003 6.4287e-004 2.5037e-003 - 3.5100e-003 -8.2974e+000 2.0366e-001 7.9634e-001 9.0897e-001 9.1032e-002 2.2765e-004 2.9289e-003 6.4287e-004 2.5137e-003 - 3.5200e-003 -8.2974e+000 2.0302e-001 7.9698e-001 9.0897e-001 9.1032e-002 2.2599e-004 2.9406e-003 6.4287e-004 2.5237e-003 - 3.5300e-003 -8.2974e+000 2.0238e-001 7.9762e-001 9.0897e-001 9.1032e-002 2.2432e-004 2.9523e-003 6.4287e-004 2.5337e-003 - 3.5400e-003 -8.2974e+000 2.0174e-001 7.9826e-001 9.0897e-001 9.1032e-002 2.2266e-004 2.9639e-003 6.4287e-004 2.5437e-003 - 3.5500e-003 -8.2974e+000 2.0111e-001 7.9889e-001 9.0897e-001 9.1032e-002 2.2099e-004 2.9756e-003 6.4287e-004 2.5537e-003 - 3.5600e-003 -8.2974e+000 2.0048e-001 7.9952e-001 9.0897e-001 9.1032e-002 2.1932e-004 2.9873e-003 6.4287e-004 2.5637e-003 - 3.5700e-003 -8.2974e+000 1.9986e-001 8.0014e-001 9.0897e-001 9.1032e-002 2.1766e-004 2.9989e-003 6.4287e-004 2.5737e-003 - 3.5800e-003 -8.2974e+000 1.9924e-001 8.0076e-001 9.0897e-001 9.1032e-002 2.1599e-004 3.0106e-003 6.4287e-004 2.5837e-003 - 3.5900e-003 -8.2974e+000 1.9863e-001 8.0137e-001 9.0897e-001 9.1032e-002 2.1433e-004 3.0223e-003 6.4287e-004 2.5937e-003 - 3.6000e-003 -8.2974e+000 1.9801e-001 8.0199e-001 9.0897e-001 9.1032e-002 2.1266e-004 3.0339e-003 6.4287e-004 2.6037e-003 - 3.6100e-003 -8.2974e+000 1.9741e-001 8.0259e-001 9.0897e-001 9.1032e-002 2.1099e-004 3.0456e-003 6.4287e-004 2.6137e-003 - 3.6200e-003 -8.2974e+000 1.9680e-001 8.0320e-001 9.0897e-001 9.1032e-002 2.0933e-004 3.0573e-003 6.4287e-004 2.6237e-003 - 3.6300e-003 -8.2974e+000 1.9620e-001 8.0380e-001 9.0897e-001 9.1032e-002 2.0766e-004 3.0689e-003 6.4287e-004 2.6337e-003 - 3.6400e-003 -8.2974e+000 1.9560e-001 8.0440e-001 9.0897e-001 9.1032e-002 2.0599e-004 3.0806e-003 6.4287e-004 2.6437e-003 - 3.6500e-003 -8.2974e+000 1.9501e-001 8.0499e-001 9.0897e-001 9.1032e-002 2.0433e-004 3.0923e-003 6.4287e-004 2.6537e-003 - 3.6600e-003 -8.2974e+000 1.9442e-001 8.0558e-001 9.0897e-001 9.1032e-002 2.0266e-004 3.1039e-003 6.4287e-004 2.6637e-003 - 3.6700e-003 -8.2974e+000 1.9384e-001 8.0616e-001 9.0897e-001 9.1032e-002 2.0100e-004 3.1156e-003 6.4287e-004 2.6737e-003 - 3.6800e-003 -8.2974e+000 1.9325e-001 8.0675e-001 9.0897e-001 9.1032e-002 1.9933e-004 3.1273e-003 6.4287e-004 2.6837e-003 - 3.6900e-003 -8.2974e+000 1.9267e-001 8.0733e-001 9.0897e-001 9.1032e-002 1.9766e-004 3.1389e-003 6.4287e-004 2.6937e-003 - 3.7000e-003 -8.2974e+000 1.9210e-001 8.0790e-001 9.0897e-001 9.1032e-002 1.9600e-004 3.1506e-003 6.4287e-004 2.7037e-003 - 3.7100e-003 -8.2974e+000 1.9153e-001 8.0847e-001 9.0897e-001 9.1032e-002 1.9433e-004 3.1623e-003 6.4287e-004 2.7137e-003 - 3.7200e-003 -8.2974e+000 1.9096e-001 8.0904e-001 9.0897e-001 9.1032e-002 1.9266e-004 3.1739e-003 6.4287e-004 2.7237e-003 - 3.7300e-003 -8.2974e+000 1.9039e-001 8.0961e-001 9.0897e-001 9.1032e-002 1.9100e-004 3.1856e-003 6.4287e-004 2.7337e-003 - 3.7400e-003 -8.2974e+000 1.8983e-001 8.1017e-001 9.0897e-001 9.1032e-002 1.8933e-004 3.1972e-003 6.4287e-004 2.7437e-003 - 3.7500e-003 -8.2974e+000 1.8927e-001 8.1073e-001 9.0897e-001 9.1032e-002 1.8767e-004 3.2089e-003 6.4287e-004 2.7537e-003 - 3.7600e-003 -8.2974e+000 1.8871e-001 8.1129e-001 9.0897e-001 9.1032e-002 1.8600e-004 3.2206e-003 6.4287e-004 2.7637e-003 - 3.7700e-003 -8.2974e+000 1.8816e-001 8.1184e-001 9.0897e-001 9.1032e-002 1.8433e-004 3.2322e-003 6.4287e-004 2.7737e-003 - 3.7800e-003 -8.2974e+000 1.8761e-001 8.1239e-001 9.0897e-001 9.1032e-002 1.8267e-004 3.2439e-003 6.4287e-004 2.7837e-003 - 3.7900e-003 -8.2974e+000 1.8707e-001 8.1293e-001 9.0897e-001 9.1032e-002 1.8100e-004 3.2556e-003 6.4287e-004 2.7937e-003 - 3.8000e-003 -8.2974e+000 1.8652e-001 8.1348e-001 9.0897e-001 9.1032e-002 1.7934e-004 3.2672e-003 6.4287e-004 2.8037e-003 - 3.8100e-003 -8.2974e+000 1.8598e-001 8.1402e-001 9.0897e-001 9.1032e-002 1.7767e-004 3.2789e-003 6.4287e-004 2.8137e-003 - 3.8200e-003 -8.2974e+000 1.8545e-001 8.1455e-001 9.0897e-001 9.1032e-002 1.7600e-004 3.2906e-003 6.4287e-004 2.8237e-003 - 3.8300e-003 -8.2974e+000 1.8491e-001 8.1509e-001 9.0897e-001 9.1032e-002 1.7434e-004 3.3022e-003 6.4287e-004 2.8337e-003 - 3.8400e-003 -8.2974e+000 1.8438e-001 8.1562e-001 9.0897e-001 9.1032e-002 1.7267e-004 3.3139e-003 6.4287e-004 2.8437e-003 - 3.8500e-003 -8.2974e+000 1.8386e-001 8.1614e-001 9.0897e-001 9.1032e-002 1.7100e-004 3.3256e-003 6.4287e-004 2.8537e-003 - 3.8600e-003 -8.2974e+000 1.8333e-001 8.1667e-001 9.0897e-001 9.1032e-002 1.6934e-004 3.3372e-003 6.4287e-004 2.8637e-003 - 3.8700e-003 -8.2974e+000 1.8281e-001 8.1719e-001 9.0897e-001 9.1032e-002 1.6767e-004 3.3489e-003 6.4287e-004 2.8737e-003 - 3.8800e-003 -8.2974e+000 1.8229e-001 8.1771e-001 9.0897e-001 9.1032e-002 1.6601e-004 3.3606e-003 6.4287e-004 2.8837e-003 - 3.8900e-003 -8.2974e+000 1.8178e-001 8.1822e-001 9.0897e-001 9.1032e-002 1.6434e-004 3.3722e-003 6.4287e-004 2.8937e-003 - 3.9000e-003 -8.2974e+000 1.8126e-001 8.1874e-001 9.0897e-001 9.1032e-002 1.6267e-004 3.3839e-003 6.4287e-004 2.9037e-003 - 3.9100e-003 -8.2974e+000 1.8076e-001 8.1924e-001 9.0897e-001 9.1032e-002 1.6101e-004 3.3956e-003 6.4287e-004 2.9137e-003 - 3.9200e-003 -8.2974e+000 1.8025e-001 8.1975e-001 9.0897e-001 9.1032e-002 1.5934e-004 3.4072e-003 6.4287e-004 2.9237e-003 - 3.9300e-003 -8.2974e+000 1.7974e-001 8.2026e-001 9.0897e-001 9.1032e-002 1.5767e-004 3.4189e-003 6.4287e-004 2.9337e-003 - 3.9400e-003 -8.2974e+000 1.7924e-001 8.2076e-001 9.0897e-001 9.1032e-002 1.5601e-004 3.4306e-003 6.4287e-004 2.9437e-003 - 3.9500e-003 -8.2974e+000 1.7874e-001 8.2126e-001 9.0897e-001 9.1032e-002 1.5434e-004 3.4422e-003 6.4287e-004 2.9537e-003 - 3.9600e-003 -8.2974e+000 1.7825e-001 8.2175e-001 9.0897e-001 9.1032e-002 1.5268e-004 3.4539e-003 6.4287e-004 2.9637e-003 - 3.9700e-003 -8.2974e+000 1.7776e-001 8.2224e-001 9.0897e-001 9.1032e-002 1.5101e-004 3.4656e-003 6.4287e-004 2.9737e-003 - 3.9800e-003 -8.2974e+000 1.7727e-001 8.2273e-001 9.0897e-001 9.1032e-002 1.4934e-004 3.4772e-003 6.4287e-004 2.9837e-003 - 3.9900e-003 -8.2974e+000 1.7678e-001 8.2322e-001 9.0897e-001 9.1032e-002 1.4768e-004 3.4889e-003 6.4287e-004 2.9937e-003 - 4.0000e-003 -8.2974e+000 1.7629e-001 8.2371e-001 9.0897e-001 9.1032e-002 1.4601e-004 3.5006e-003 6.4287e-004 3.0037e-003 - 4.0100e-003 -8.2974e+000 1.7581e-001 8.2419e-001 9.0897e-001 9.1032e-002 1.4434e-004 3.5122e-003 6.4287e-004 3.0137e-003 - 4.0200e-003 -8.2974e+000 1.7533e-001 8.2467e-001 9.0897e-001 9.1032e-002 1.4268e-004 3.5239e-003 6.4287e-004 3.0237e-003 - 4.0300e-003 -8.2974e+000 1.7486e-001 8.2514e-001 9.0897e-001 9.1032e-002 1.4101e-004 3.5356e-003 6.4287e-004 3.0337e-003 - 4.0400e-003 -8.2974e+000 1.7438e-001 8.2562e-001 9.0897e-001 9.1032e-002 1.3935e-004 3.5472e-003 6.4287e-004 3.0437e-003 - 4.0500e-003 -8.2974e+000 1.7391e-001 8.2609e-001 9.0897e-001 9.1032e-002 1.3768e-004 3.5589e-003 6.4287e-004 3.0537e-003 - 4.0600e-003 -8.2974e+000 1.7344e-001 8.2656e-001 9.0897e-001 9.1032e-002 1.3601e-004 3.5706e-003 6.4287e-004 3.0637e-003 - 4.0700e-003 -8.2974e+000 1.7297e-001 8.2703e-001 9.0897e-001 9.1032e-002 1.3435e-004 3.5822e-003 6.4287e-004 3.0737e-003 - 4.0800e-003 -8.2974e+000 1.7251e-001 8.2749e-001 9.0897e-001 9.1032e-002 1.3268e-004 3.5939e-003 6.4287e-004 3.0837e-003 - 4.0900e-003 -8.2974e+000 1.7205e-001 8.2795e-001 9.0897e-001 9.1032e-002 1.3102e-004 3.6056e-003 6.4287e-004 3.0937e-003 - 4.1000e-003 -8.2974e+000 1.7159e-001 8.2841e-001 9.0897e-001 9.1032e-002 1.2935e-004 3.6172e-003 6.4287e-004 3.1037e-003 - 4.1100e-003 -8.2974e+000 1.7113e-001 8.2887e-001 9.0897e-001 9.1032e-002 1.2768e-004 3.6289e-003 6.4287e-004 3.1137e-003 - 4.1200e-003 -8.2974e+000 1.7068e-001 8.2932e-001 9.0897e-001 9.1032e-002 1.2602e-004 3.6406e-003 6.4287e-004 3.1237e-003 - 4.1300e-003 -8.2974e+000 1.7023e-001 8.2977e-001 9.0897e-001 9.1032e-002 1.2435e-004 3.6522e-003 6.4287e-004 3.1337e-003 - 4.1400e-003 -8.2974e+000 1.6978e-001 8.3022e-001 9.0897e-001 9.1032e-002 1.2268e-004 3.6639e-003 6.4287e-004 3.1437e-003 - 4.1500e-003 -8.2974e+000 1.6933e-001 8.3067e-001 9.0897e-001 9.1032e-002 1.2102e-004 3.6756e-003 6.4287e-004 3.1537e-003 - 4.1600e-003 -8.2974e+000 1.6888e-001 8.3112e-001 9.0897e-001 9.1032e-002 1.1935e-004 3.6872e-003 6.4287e-004 3.1637e-003 - 4.1700e-003 -8.2974e+000 1.6844e-001 8.3156e-001 9.0897e-001 9.1032e-002 1.1769e-004 3.6989e-003 6.4287e-004 3.1737e-003 - 4.1800e-003 -8.2974e+000 1.6800e-001 8.3200e-001 9.0897e-001 9.1032e-002 1.1602e-004 3.7106e-003 6.4287e-004 3.1837e-003 - 4.1900e-003 -8.2974e+000 1.6756e-001 8.3244e-001 9.0897e-001 9.1032e-002 1.1435e-004 3.7222e-003 6.4287e-004 3.1937e-003 - 4.2000e-003 -8.2974e+000 1.6713e-001 8.3287e-001 9.0897e-001 9.1032e-002 1.1269e-004 3.7339e-003 6.4287e-004 3.2037e-003 - 4.2100e-003 -8.2974e+000 1.6669e-001 8.3331e-001 9.0897e-001 9.1032e-002 1.1102e-004 3.7456e-003 6.4287e-004 3.2137e-003 - 4.2200e-003 -8.2974e+000 1.6626e-001 8.3374e-001 9.0897e-001 9.1032e-002 1.0935e-004 3.7572e-003 6.4287e-004 3.2237e-003 - 4.2300e-003 -8.2974e+000 1.6583e-001 8.3417e-001 9.0897e-001 9.1032e-002 1.0769e-004 3.7689e-003 6.4287e-004 3.2337e-003 - 4.2400e-003 -8.2974e+000 1.6541e-001 8.3459e-001 9.0897e-001 9.1032e-002 1.0602e-004 3.7806e-003 6.4287e-004 3.2437e-003 - 4.2500e-003 -8.2974e+000 1.6498e-001 8.3502e-001 9.0897e-001 9.1032e-002 1.0436e-004 3.7922e-003 6.4287e-004 3.2537e-003 - 4.2600e-003 -8.2974e+000 1.6456e-001 8.3544e-001 9.0897e-001 9.1032e-002 1.0269e-004 3.8039e-003 6.4287e-004 3.2637e-003 - 4.2700e-003 -8.2974e+000 1.6414e-001 8.3586e-001 9.0897e-001 9.1032e-002 1.0102e-004 3.8156e-003 6.4287e-004 3.2737e-003 - 4.2800e-003 -8.2974e+000 1.6372e-001 8.3628e-001 9.0897e-001 9.1032e-002 9.9357e-005 3.8272e-003 6.4287e-004 3.2837e-003 - 4.2900e-003 -8.2974e+000 1.6331e-001 8.3669e-001 9.0897e-001 9.1032e-002 9.7691e-005 3.8389e-003 6.4287e-004 3.2937e-003 - 4.3000e-003 -8.2974e+000 1.6289e-001 8.3711e-001 9.0897e-001 9.1032e-002 9.6025e-005 3.8506e-003 6.4287e-004 3.3037e-003 - 4.3100e-003 -8.2974e+000 1.6248e-001 8.3752e-001 9.0897e-001 9.1032e-002 9.4359e-005 3.8622e-003 6.4287e-004 3.3137e-003 - 4.3200e-003 -8.2974e+000 1.6207e-001 8.3793e-001 9.0897e-001 9.1032e-002 9.2693e-005 3.8739e-003 6.4287e-004 3.3237e-003 - 4.3300e-003 -8.2974e+000 1.6166e-001 8.3834e-001 9.0897e-001 9.1032e-002 9.1026e-005 3.8856e-003 6.4287e-004 3.3337e-003 - 4.3400e-003 -8.2974e+000 1.6126e-001 8.3874e-001 9.0897e-001 9.1032e-002 8.9360e-005 3.8972e-003 6.4287e-004 3.3437e-003 - 4.3500e-003 -8.2974e+000 1.6086e-001 8.3914e-001 9.0897e-001 9.1032e-002 8.7694e-005 3.9089e-003 6.4287e-004 3.3537e-003 - 4.3600e-003 -8.2974e+000 1.6045e-001 8.3955e-001 9.0897e-001 9.1032e-002 8.6028e-005 3.9206e-003 6.4287e-004 3.3637e-003 - 4.3700e-003 -8.2974e+000 1.6005e-001 8.3995e-001 9.0897e-001 9.1032e-002 8.4362e-005 3.9322e-003 6.4287e-004 3.3737e-003 - 4.3800e-003 -8.2974e+000 1.5966e-001 8.4034e-001 9.0897e-001 9.1032e-002 8.2695e-005 3.9439e-003 6.4287e-004 3.3837e-003 - 4.3900e-003 -8.2974e+000 1.5926e-001 8.4074e-001 9.0897e-001 9.1032e-002 8.1029e-005 3.9556e-003 6.4287e-004 3.3937e-003 - 4.4000e-003 -8.2974e+000 1.5887e-001 8.4113e-001 9.0897e-001 9.1032e-002 7.9363e-005 3.9672e-003 6.4287e-004 3.4037e-003 - 4.4100e-003 -8.2974e+000 1.5848e-001 8.4152e-001 9.0897e-001 9.1032e-002 7.7697e-005 3.9789e-003 6.4287e-004 3.4137e-003 - 4.4200e-003 -8.2974e+000 1.5809e-001 8.4191e-001 9.0897e-001 9.1032e-002 7.6031e-005 3.9906e-003 6.4287e-004 3.4237e-003 - 4.4300e-003 -8.2974e+000 1.5770e-001 8.4230e-001 9.0897e-001 9.1032e-002 7.4364e-005 4.0022e-003 6.4287e-004 3.4337e-003 - 4.4400e-003 -8.2974e+000 1.5731e-001 8.4269e-001 9.0897e-001 9.1032e-002 7.2698e-005 4.0139e-003 6.4287e-004 3.4437e-003 - 4.4500e-003 -8.2974e+000 1.5693e-001 8.4307e-001 9.0897e-001 9.1032e-002 7.1032e-005 4.0255e-003 6.4287e-004 3.4537e-003 - 4.4600e-003 -8.2974e+000 1.5655e-001 8.4345e-001 9.0897e-001 9.1032e-002 6.9366e-005 4.0372e-003 6.4287e-004 3.4637e-003 - 4.4700e-003 -8.2974e+000 1.5617e-001 8.4383e-001 9.0897e-001 9.1032e-002 6.7700e-005 4.0489e-003 6.4287e-004 3.4737e-003 - 4.4800e-003 -8.2974e+000 1.5579e-001 8.4421e-001 9.0897e-001 9.1032e-002 6.6033e-005 4.0605e-003 6.4287e-004 3.4837e-003 - 4.4900e-003 -8.2974e+000 1.5541e-001 8.4459e-001 9.0897e-001 9.1032e-002 6.4367e-005 4.0722e-003 6.4287e-004 3.4937e-003 - 4.5000e-003 -8.2974e+000 1.5504e-001 8.4496e-001 9.0897e-001 9.1032e-002 6.2701e-005 4.0839e-003 6.4287e-004 3.5037e-003 - 4.5100e-003 -8.2974e+000 1.5466e-001 8.4534e-001 9.0897e-001 9.1032e-002 6.1035e-005 4.0955e-003 6.4287e-004 3.5137e-003 - 4.5200e-003 -8.2974e+000 1.5429e-001 8.4571e-001 9.0897e-001 9.1032e-002 5.9369e-005 4.1072e-003 6.4287e-004 3.5237e-003 - 4.5300e-003 -8.2974e+000 1.5392e-001 8.4608e-001 9.0897e-001 9.1032e-002 5.7702e-005 4.1189e-003 6.4287e-004 3.5337e-003 - 4.5400e-003 -8.2974e+000 1.5355e-001 8.4645e-001 9.0897e-001 9.1032e-002 5.6036e-005 4.1305e-003 6.4287e-004 3.5437e-003 - 4.5500e-003 -8.2974e+000 1.5319e-001 8.4681e-001 9.0897e-001 9.1032e-002 5.4370e-005 4.1422e-003 6.4287e-004 3.5537e-003 - 4.5600e-003 -8.2974e+000 1.5282e-001 8.4718e-001 9.0897e-001 9.1032e-002 5.2704e-005 4.1539e-003 6.4287e-004 3.5637e-003 - 4.5700e-003 -8.2974e+000 1.5246e-001 8.4754e-001 9.0897e-001 9.1032e-002 5.1038e-005 4.1655e-003 6.4287e-004 3.5737e-003 - 4.5800e-003 -8.2974e+000 1.5210e-001 8.4790e-001 9.0897e-001 9.1032e-002 4.9371e-005 4.1772e-003 6.4287e-004 3.5837e-003 - 4.5900e-003 -8.2974e+000 1.5174e-001 8.4826e-001 9.0897e-001 9.1032e-002 4.7705e-005 4.1889e-003 6.4287e-004 3.5937e-003 - 4.6000e-003 -8.2974e+000 1.5139e-001 8.4861e-001 9.0897e-001 9.1032e-002 4.6039e-005 4.2005e-003 6.4287e-004 3.6037e-003 - 4.6100e-003 -8.2974e+000 1.5103e-001 8.4897e-001 9.0897e-001 9.1032e-002 4.4373e-005 4.2122e-003 6.4287e-004 3.6137e-003 - 4.6200e-003 -8.2974e+000 1.5068e-001 8.4932e-001 9.0897e-001 9.1032e-002 4.2707e-005 4.2239e-003 6.4287e-004 3.6237e-003 - 4.6300e-003 -8.2974e+000 1.5032e-001 8.4968e-001 9.0897e-001 9.1032e-002 4.1040e-005 4.2355e-003 6.4287e-004 3.6337e-003 - 4.6400e-003 -8.2974e+000 1.4997e-001 8.5003e-001 9.0897e-001 9.1032e-002 3.9374e-005 4.2472e-003 6.4287e-004 3.6437e-003 - 4.6500e-003 -8.2974e+000 1.4962e-001 8.5038e-001 9.0897e-001 9.1032e-002 3.7708e-005 4.2589e-003 6.4287e-004 3.6537e-003 - 4.6600e-003 -8.2974e+000 1.4928e-001 8.5072e-001 9.0897e-001 9.1032e-002 3.6042e-005 4.2705e-003 6.4287e-004 3.6637e-003 - 4.6700e-003 -8.2974e+000 1.4893e-001 8.5107e-001 9.0897e-001 9.1032e-002 3.4376e-005 4.2822e-003 6.4287e-004 3.6737e-003 - 4.6800e-003 -8.2974e+000 1.4859e-001 8.5141e-001 9.0897e-001 9.1032e-002 3.2709e-005 4.2939e-003 6.4287e-004 3.6837e-003 - 4.6900e-003 -8.2974e+000 1.4824e-001 8.5176e-001 9.0897e-001 9.1032e-002 3.1043e-005 4.3055e-003 6.4287e-004 3.6937e-003 - 4.7000e-003 -8.2974e+000 1.4790e-001 8.5210e-001 9.0897e-001 9.1032e-002 2.9377e-005 4.3172e-003 6.4287e-004 3.7037e-003 - 4.7100e-003 -8.2974e+000 1.4756e-001 8.5244e-001 9.0897e-001 9.1032e-002 2.7711e-005 4.3289e-003 6.4287e-004 3.7137e-003 - 4.7200e-003 -8.2974e+000 1.4723e-001 8.5277e-001 9.0897e-001 9.1032e-002 2.6045e-005 4.3405e-003 6.4287e-004 3.7237e-003 - 4.7300e-003 -8.2974e+000 1.4689e-001 8.5311e-001 9.0897e-001 9.1032e-002 2.4378e-005 4.3522e-003 6.4287e-004 3.7337e-003 - 4.7400e-003 -8.2974e+000 1.4655e-001 8.5345e-001 9.0897e-001 9.1032e-002 2.2712e-005 4.3639e-003 6.4287e-004 3.7437e-003 - 4.7500e-003 -8.2974e+000 1.4622e-001 8.5378e-001 9.0897e-001 9.1032e-002 2.1046e-005 4.3755e-003 6.4287e-004 3.7537e-003 - 4.7600e-003 -8.2974e+000 1.4589e-001 8.5411e-001 9.0897e-001 9.1032e-002 1.9380e-005 4.3872e-003 6.4287e-004 3.7637e-003 - 4.7700e-003 -8.2974e+000 1.4556e-001 8.5444e-001 9.0897e-001 9.1032e-002 1.7714e-005 4.3989e-003 6.4287e-004 3.7737e-003 - 4.7800e-003 -8.2974e+000 1.4523e-001 8.5477e-001 9.0897e-001 9.1032e-002 1.6047e-005 4.4105e-003 6.4287e-004 3.7837e-003 - 4.7900e-003 -8.2974e+000 1.4490e-001 8.5510e-001 9.0897e-001 9.1032e-002 1.4381e-005 4.4222e-003 6.4287e-004 3.7937e-003 - 4.8000e-003 -8.2974e+000 1.4458e-001 8.5542e-001 9.0897e-001 9.1032e-002 1.2715e-005 4.4339e-003 6.4287e-004 3.8037e-003 - 4.8100e-003 -8.2974e+000 1.4425e-001 8.5575e-001 9.0897e-001 9.1032e-002 1.1049e-005 4.4455e-003 6.4287e-004 3.8137e-003 - 4.8200e-003 -8.2974e+000 1.4393e-001 8.5607e-001 9.0897e-001 9.1032e-002 9.3825e-006 4.4572e-003 6.4287e-004 3.8237e-003 - 4.8300e-003 -8.2974e+000 1.4361e-001 8.5639e-001 9.0897e-001 9.1032e-002 7.7163e-006 4.4689e-003 6.4287e-004 3.8337e-003 - 4.8400e-003 -8.2974e+000 1.4329e-001 8.5671e-001 9.0897e-001 9.1032e-002 6.0501e-006 4.4805e-003 6.4287e-004 3.8437e-003 - 4.8500e-003 -8.2974e+000 1.4297e-001 8.5703e-001 9.0897e-001 9.1032e-002 4.3839e-006 4.4922e-003 6.4287e-004 3.8537e-003 - 4.8600e-003 -8.2974e+000 1.4265e-001 8.5735e-001 9.0897e-001 9.1032e-002 2.7177e-006 4.5039e-003 6.4287e-004 3.8637e-003 - 4.8700e-003 -8.2974e+000 1.4234e-001 8.5766e-001 9.0897e-001 9.1032e-002 1.0515e-006 4.5155e-003 6.4287e-004 3.8737e-003 - 4.8800e-003 -8.2974e+000 1.4212e-001 8.5788e-001 9.0896e-001 9.1043e-002 1.0000e-010 1.0000e-010 6.4338e-004 3.8836e-003 - 4.8900e-003 -8.2975e+000 1.4208e-001 8.5792e-001 9.0892e-001 9.1075e-002 1.0000e-010 1.0000e-010 6.4478e-004 3.8934e-003 - 4.9000e-003 -8.2977e+000 1.4204e-001 8.5796e-001 9.0889e-001 9.1107e-002 1.0000e-010 1.0000e-010 6.4617e-004 3.9031e-003 - 4.9100e-003 -8.2978e+000 1.4200e-001 8.5800e-001 9.0886e-001 9.1139e-002 1.0000e-010 1.0000e-010 6.4756e-004 3.9129e-003 - 4.9200e-003 -8.2979e+000 1.4195e-001 8.5805e-001 9.0883e-001 9.1171e-002 1.0000e-010 1.0000e-010 6.4895e-004 3.9226e-003 - 4.9300e-003 -8.2980e+000 1.4191e-001 8.5809e-001 9.0880e-001 9.1202e-002 1.0000e-010 1.0000e-010 6.5034e-004 3.9324e-003 - 4.9400e-003 -8.2982e+000 1.4187e-001 8.5813e-001 9.0877e-001 9.1234e-002 1.0000e-010 1.0000e-010 6.5173e-004 3.9422e-003 - 4.9500e-003 -8.2983e+000 1.4183e-001 8.5817e-001 9.0873e-001 9.1266e-002 1.0000e-010 1.0000e-010 6.5312e-004 3.9519e-003 - 4.9600e-003 -8.2984e+000 1.4179e-001 8.5821e-001 9.0870e-001 9.1298e-002 1.0000e-010 1.0000e-010 6.5451e-004 3.9617e-003 - 4.9700e-003 -8.2986e+000 1.4174e-001 8.5826e-001 9.0867e-001 9.1330e-002 1.0000e-010 1.0000e-010 6.5589e-004 3.9714e-003 - 4.9800e-003 -8.2987e+000 1.4170e-001 8.5830e-001 9.0864e-001 9.1361e-002 1.0000e-010 1.0000e-010 6.5728e-004 3.9812e-003 - 4.9900e-003 -8.2988e+000 1.4166e-001 8.5834e-001 9.0861e-001 9.1393e-002 1.0000e-010 1.0000e-010 6.5866e-004 3.9909e-003 - 5.0000e-003 -8.2989e+000 1.4162e-001 8.5838e-001 9.0858e-001 9.1425e-002 1.0000e-010 1.0000e-010 6.6005e-004 4.0007e-003 - 5.0000e-003 -8.2989e+000 1.4162e-001 8.5838e-001 9.0858e-001 9.1425e-002 1.0000e-010 1.0000e-010 6.6005e-004 4.0007e-003 - 1.0000e-002 -8.3554e+000 1.2447e-001 8.7553e-001 8.9362e-001 1.0638e-001 1.0000e-010 1.0000e-010 1.2638e-003 8.8897e-003 - 1.5000e-002 -8.4009e+000 1.1217e-001 8.8783e-001 8.8002e-001 1.1998e-001 1.0000e-010 1.0000e-010 1.7427e-003 1.3794e-002 - 2.0000e-002 -8.4394e+000 1.0269e-001 8.9731e-001 8.6737e-001 1.3263e-001 1.0000e-010 1.0000e-010 2.1410e-003 1.8708e-002 - 2.5000e-002 -8.4726e+000 9.5063e-002 9.0494e-001 8.5547e-001 1.4453e-001 1.0000e-010 1.0000e-010 2.4823e-003 2.3630e-002 - 3.0000e-002 -8.5020e+000 8.8733e-002 9.1127e-001 8.4417e-001 1.5583e-001 1.0000e-010 1.0000e-010 2.7808e-003 2.8558e-002 - 3.5000e-002 -8.5282e+000 8.3362e-002 9.1664e-001 8.3338e-001 1.6662e-001 1.0000e-010 1.0000e-010 3.0458e-003 3.3492e-002 - 4.0000e-002 -8.5520e+000 7.8729e-002 9.2127e-001 8.2306e-001 1.7694e-001 1.0000e-010 1.0000e-010 3.2840e-003 3.8429e-002 - 4.5000e-002 -8.5736e+000 7.4675e-002 9.2532e-001 8.1313e-001 1.8687e-001 1.0000e-010 1.0000e-010 3.5001e-003 4.3370e-002 - 5.0000e-002 -8.5934e+000 7.1091e-002 9.2891e-001 8.0358e-001 1.9642e-001 1.0000e-010 1.0000e-010 3.6976e-003 4.8315e-002 - 5.5000e-002 -8.6117e+000 6.7891e-002 9.3211e-001 7.9435e-001 2.0565e-001 1.0000e-010 1.0000e-010 3.8794e-003 5.3262e-002 - 6.0000e-002 -8.6288e+000 6.5012e-002 9.3499e-001 7.8543e-001 2.1457e-001 1.0000e-010 1.0000e-010 4.0477e-003 5.8212e-002 - 6.5000e-002 -8.6446e+000 6.2405e-002 9.3760e-001 7.7679e-001 2.2321e-001 1.0000e-010 1.0000e-010 4.2041e-003 6.3165e-002 - 7.0000e-002 -8.6594e+000 6.0029e-002 9.3997e-001 7.6842e-001 2.3158e-001 1.0000e-010 1.0000e-010 4.3503e-003 6.8119e-002 - 7.5000e-002 -8.6734e+000 5.7853e-002 9.4215e-001 7.6029e-001 2.3971e-001 1.0000e-010 1.0000e-010 4.4872e-003 7.3076e-002 - 8.0000e-002 -8.6865e+000 5.5851e-002 9.4415e-001 7.5239e-001 2.4761e-001 1.0000e-010 1.0000e-010 4.6160e-003 7.8034e-002 - 8.5000e-002 -8.6989e+000 5.4001e-002 9.4600e-001 7.4471e-001 2.5529e-001 1.0000e-010 1.0000e-010 4.7375e-003 8.2993e-002 - 9.0000e-002 -8.7106e+000 5.2285e-002 9.4771e-001 7.3723e-001 2.6277e-001 1.0000e-010 1.0000e-010 4.8524e-003 8.7955e-002 - 9.5000e-002 -8.7217e+000 5.0689e-002 9.4931e-001 7.2995e-001 2.7005e-001 1.0000e-010 1.0000e-010 4.9614e-003 9.2917e-002 - 1.0000e-001 -8.7323e+000 4.9199e-002 9.5080e-001 7.2285e-001 2.7715e-001 1.0000e-010 1.0000e-010 5.0649e-003 9.7881e-002 - 1.0000e-001 -8.7323e+000 4.9199e-002 9.5080e-001 7.2285e-001 2.7715e-001 1.0000e-010 1.0000e-010 5.0649e-003 9.7881e-002 - 2.0000e-001 -8.8736e+000 3.1644e-002 9.6836e-001 6.0934e-001 3.9066e-001 1.0000e-010 1.0000e-010 6.4489e-003 1.9734e-001 - 3.0000e-001 -8.9506e+000 2.3703e-002 9.7630e-001 5.3013e-001 4.6987e-001 1.0000e-010 1.0000e-010 7.2109e-003 2.9700e-001 - 4.0000e-001 -9.0006e+000 1.9069e-002 9.8093e-001 4.7057e-001 5.2943e-001 1.0000e-010 1.0000e-010 7.7130e-003 3.9676e-001 - 5.0000e-001 -9.0363e+000 1.6001e-002 9.8400e-001 4.2376e-001 5.7624e-001 1.0000e-010 1.0000e-010 8.0750e-003 4.9658e-001 - 6.0000e-001 -9.0633e+000 1.3808e-002 9.8619e-001 3.8581e-001 6.1419e-001 1.0000e-010 1.0000e-010 8.3510e-003 5.9643e-001 - 7.0000e-001 -9.0844e+000 1.2157e-002 9.8784e-001 3.5434e-001 6.4566e-001 1.0000e-010 1.0000e-010 8.5696e-003 6.9632e-001 - 8.0000e-001 -9.1015e+000 1.0867e-002 9.8913e-001 3.2777e-001 6.7223e-001 1.0000e-010 1.0000e-010 8.7476e-003 7.9622e-001 - 9.0000e-001 -9.1156e+000 9.8291e-003 9.9017e-001 3.0500e-001 6.9500e-001 1.0000e-010 1.0000e-010 8.8956e-003 8.9614e-001 - 1.0000e+000 -9.1275e+000 8.9753e-003 9.9102e-001 2.8526e-001 7.1474e-001 1.0000e-010 1.0000e-010 9.0209e-003 9.9607e-001 - 1.1000e+000 -9.1377e+000 8.2601e-003 9.9174e-001 2.6796e-001 7.3204e-001 1.0000e-010 1.0000e-010 9.1285e-003 1.0960e+000 - 1.2000e+000 -9.1465e+000 7.6520e-003 9.9235e-001 2.5268e-001 7.4732e-001 1.0000e-010 1.0000e-010 9.2219e-003 1.1960e+000 - 1.3000e+000 -9.1542e+000 7.1283e-003 9.9287e-001 2.3907e-001 7.6093e-001 1.0000e-010 1.0000e-010 9.3039e-003 1.2959e+000 - 1.4000e+000 -9.1610e+000 6.6725e-003 9.9333e-001 2.2688e-001 7.7312e-001 1.0000e-010 1.0000e-010 9.3764e-003 1.3959e+000 - 1.5000e+000 -9.1670e+000 6.2720e-003 9.9373e-001 2.1588e-001 7.8412e-001 1.0000e-010 1.0000e-010 9.4410e-003 1.4958e+000 - 1.6000e+000 -9.1724e+000 5.9173e-003 9.9408e-001 2.0591e-001 7.9409e-001 1.0000e-010 1.0000e-010 9.4990e-003 1.5958e+000 - 1.7000e+000 -9.1772e+000 5.6010e-003 9.9440e-001 1.9683e-001 8.0317e-001 1.0000e-010 1.0000e-010 9.5514e-003 1.6958e+000 - 1.8000e+000 -9.1816e+000 5.3170e-003 9.9468e-001 1.8852e-001 8.1148e-001 1.0000e-010 1.0000e-010 9.5989e-003 1.7957e+000 - 1.9000e+000 -9.1856e+000 5.0606e-003 9.9494e-001 1.8089e-001 8.1911e-001 1.0000e-010 1.0000e-010 9.6422e-003 1.8957e+000 - 2.0000e+000 -9.1892e+000 4.8280e-003 9.9517e-001 1.7386e-001 8.2614e-001 1.0000e-010 1.0000e-010 9.6818e-003 1.9957e+000 - 2.1000e+000 -9.1926e+000 4.6159e-003 9.9538e-001 1.6736e-001 8.3264e-001 1.0000e-010 1.0000e-010 9.7182e-003 2.0957e+000 - 2.2000e+000 -9.1957e+000 4.4218e-003 9.9558e-001 1.6133e-001 8.3867e-001 1.0000e-010 1.0000e-010 9.7518e-003 2.1956e+000 - 2.3000e+000 -9.1985e+000 4.2435e-003 9.9576e-001 1.5573e-001 8.4427e-001 1.0000e-010 1.0000e-010 9.7829e-003 2.2956e+000 - 2.4000e+000 -9.2012e+000 4.0790e-003 9.9592e-001 1.5050e-001 8.4950e-001 1.0000e-010 1.0000e-010 9.8117e-003 2.3956e+000 - 2.5000e+000 -9.2036e+000 3.9269e-003 9.9607e-001 1.4561e-001 8.5439e-001 1.0000e-010 1.0000e-010 9.8385e-003 2.4956e+000 - 2.6000e+000 -9.2059e+000 3.7858e-003 9.9621e-001 1.4103e-001 8.5897e-001 1.0000e-010 1.0000e-010 9.8636e-003 2.5956e+000 - 2.7000e+000 -9.2080e+000 3.6545e-003 9.9635e-001 1.3674e-001 8.6326e-001 1.0000e-010 1.0000e-010 9.8870e-003 2.6956e+000 - 2.8000e+000 -9.2100e+000 3.5320e-003 9.9647e-001 1.3269e-001 8.6731e-001 1.0000e-010 1.0000e-010 9.9089e-003 2.7955e+000 - 2.9000e+000 -9.2119e+000 3.4175e-003 9.9658e-001 1.2889e-001 8.7111e-001 1.0000e-010 1.0000e-010 9.9295e-003 2.8955e+000 - 3.0000e+000 -9.2137e+000 3.3103e-003 9.9669e-001 1.2529e-001 8.7471e-001 1.0000e-010 1.0000e-010 9.9489e-003 2.9955e+000 - 3.1000e+000 -9.2153e+000 3.2096e-003 9.9679e-001 1.2189e-001 8.7811e-001 1.0000e-010 1.0000e-010 9.9672e-003 3.0955e+000 - 3.2000e+000 -9.2169e+000 3.1148e-003 9.9689e-001 1.1867e-001 8.8133e-001 1.0000e-010 1.0000e-010 9.9845e-003 3.1955e+000 - 3.3000e+000 -9.2184e+000 3.0255e-003 9.9697e-001 1.1562e-001 8.8438e-001 1.0000e-010 1.0000e-010 1.0001e-002 3.2955e+000 - 3.4000e+000 -9.2198e+000 2.9412e-003 9.9706e-001 1.1272e-001 8.8728e-001 1.0000e-010 1.0000e-010 1.0016e-002 3.3955e+000 - 3.5000e+000 -9.2211e+000 2.8615e-003 9.9714e-001 1.0996e-001 8.9004e-001 1.0000e-010 1.0000e-010 1.0031e-002 3.4955e+000 - 3.6000e+000 -9.2223e+000 2.7860e-003 9.9721e-001 1.0734e-001 8.9266e-001 1.0000e-010 1.0000e-010 1.0045e-002 3.5955e+000 - 3.7000e+000 -9.2235e+000 2.7144e-003 9.9729e-001 1.0483e-001 8.9517e-001 1.0000e-010 1.0000e-010 1.0058e-002 3.6954e+000 - 3.8000e+000 -9.2247e+000 2.6464e-003 9.9735e-001 1.0245e-001 8.9755e-001 1.0000e-010 1.0000e-010 1.0071e-002 3.7954e+000 - 3.9000e+000 -9.2258e+000 2.5817e-003 9.9742e-001 1.0016e-001 8.9984e-001 1.0000e-010 1.0000e-010 1.0083e-002 3.8954e+000 - 4.0000e+000 -9.2268e+000 2.5201e-003 9.9748e-001 9.7983e-002 9.0202e-001 1.0000e-010 1.0000e-010 1.0094e-002 3.9954e+000 - 4.1000e+000 -9.2278e+000 2.4614e-003 9.9754e-001 9.5894e-002 9.0411e-001 1.0000e-010 1.0000e-010 1.0105e-002 4.0954e+000 - 4.2000e+000 -9.2287e+000 2.4054e-003 9.9759e-001 9.3893e-002 9.0611e-001 1.0000e-010 1.0000e-010 1.0116e-002 4.1954e+000 - 4.3000e+000 -9.2296e+000 2.3518e-003 9.9765e-001 9.1974e-002 9.0803e-001 1.0000e-010 1.0000e-010 1.0126e-002 4.2954e+000 - 4.4000e+000 -9.2305e+000 2.3006e-003 9.9770e-001 9.0132e-002 9.0987e-001 1.0000e-010 1.0000e-010 1.0135e-002 4.3954e+000 - 4.5000e+000 -9.2313e+000 2.2516e-003 9.9775e-001 8.8362e-002 9.1164e-001 1.0000e-010 1.0000e-010 1.0145e-002 4.4954e+000 - 4.6000e+000 -9.2321e+000 2.2047e-003 9.9780e-001 8.6660e-002 9.1334e-001 1.0000e-010 1.0000e-010 1.0154e-002 4.5954e+000 - 4.7000e+000 -9.2329e+000 2.1596e-003 9.9784e-001 8.5023e-002 9.1498e-001 1.0000e-010 1.0000e-010 1.0162e-002 4.6954e+000 - 4.8000e+000 -9.2336e+000 2.1164e-003 9.9788e-001 8.3447e-002 9.1655e-001 1.0000e-010 1.0000e-010 1.0170e-002 4.7954e+000 - 4.9000e+000 -9.2344e+000 2.0748e-003 9.9793e-001 8.1929e-002 9.1807e-001 1.0000e-010 1.0000e-010 1.0178e-002 4.8954e+000 - 5.0000e+000 -9.2350e+000 2.0349e-003 9.9797e-001 8.0464e-002 9.1954e-001 1.0000e-010 1.0000e-010 1.0186e-002 4.9954e+000 - 5.1000e+000 -9.2357e+000 1.9965e-003 9.9800e-001 7.9051e-002 9.2095e-001 1.0000e-010 1.0000e-010 1.0193e-002 5.0954e+000 - 5.2000e+000 -9.2363e+000 1.9595e-003 9.9804e-001 7.7687e-002 9.2231e-001 1.0000e-010 1.0000e-010 1.0200e-002 5.1954e+000 - 5.3000e+000 -9.2369e+000 1.9238e-003 9.9808e-001 7.6370e-002 9.2363e-001 1.0000e-010 1.0000e-010 1.0207e-002 5.2954e+000 - 5.4000e+000 -9.2375e+000 1.8895e-003 9.9811e-001 7.5096e-002 9.2490e-001 1.0000e-010 1.0000e-010 1.0214e-002 5.3954e+000 - 5.5000e+000 -9.2381e+000 1.8563e-003 9.9814e-001 7.3864e-002 9.2614e-001 1.0000e-010 1.0000e-010 1.0220e-002 5.4953e+000 - 5.6000e+000 -9.2387e+000 1.8243e-003 9.9818e-001 7.2672e-002 9.2733e-001 1.0000e-010 1.0000e-010 1.0226e-002 5.5953e+000 - 5.7000e+000 -9.2392e+000 1.7934e-003 9.9821e-001 7.1518e-002 9.2848e-001 1.0000e-010 1.0000e-010 1.0232e-002 5.6953e+000 - 5.8000e+000 -9.2397e+000 1.7635e-003 9.9824e-001 7.0400e-002 9.2960e-001 1.0000e-010 1.0000e-010 1.0238e-002 5.7953e+000 - 5.9000e+000 -9.2402e+000 1.7345e-003 9.9827e-001 6.9317e-002 9.3068e-001 1.0000e-010 1.0000e-010 1.0243e-002 5.8953e+000 - 6.0000e+000 -9.2407e+000 1.7066e-003 9.9829e-001 6.8266e-002 9.3173e-001 1.0000e-010 1.0000e-010 1.0249e-002 5.9953e+000 - 6.1000e+000 -9.2412e+000 1.6795e-003 9.9832e-001 6.7247e-002 9.3275e-001 1.0000e-010 1.0000e-010 1.0254e-002 6.0953e+000 - 6.2000e+000 -9.2416e+000 1.6532e-003 9.9835e-001 6.6258e-002 9.3374e-001 1.0000e-010 1.0000e-010 1.0259e-002 6.1953e+000 - 6.3000e+000 -9.2420e+000 1.6278e-003 9.9837e-001 6.5297e-002 9.3470e-001 1.0000e-010 1.0000e-010 1.0264e-002 6.2953e+000 - 6.4000e+000 -9.2425e+000 1.6031e-003 9.9840e-001 6.4364e-002 9.3564e-001 1.0000e-010 1.0000e-010 1.0269e-002 6.3953e+000 - 6.5000e+000 -9.2429e+000 1.5792e-003 9.9842e-001 6.3457e-002 9.3654e-001 1.0000e-010 1.0000e-010 1.0274e-002 6.4953e+000 - 6.6000e+000 -9.2433e+000 1.5560e-003 9.9844e-001 6.2576e-002 9.3742e-001 1.0000e-010 1.0000e-010 1.0278e-002 6.5953e+000 - 6.7000e+000 -9.2437e+000 1.5334e-003 9.9847e-001 6.1718e-002 9.3828e-001 1.0000e-010 1.0000e-010 1.0282e-002 6.6953e+000 - 6.8000e+000 -9.2441e+000 1.5115e-003 9.9849e-001 6.0884e-002 9.3912e-001 1.0000e-010 1.0000e-010 1.0287e-002 6.7953e+000 - 6.9000e+000 -9.2444e+000 1.4902e-003 9.9851e-001 6.0073e-002 9.3993e-001 1.0000e-010 1.0000e-010 1.0291e-002 6.8953e+000 - 7.0000e+000 -9.2448e+000 1.4695e-003 9.9853e-001 5.9282e-002 9.4072e-001 1.0000e-010 1.0000e-010 1.0295e-002 6.9953e+000 - 7.1000e+000 -9.2451e+000 1.4494e-003 9.9855e-001 5.8512e-002 9.4149e-001 1.0000e-010 1.0000e-010 1.0299e-002 7.0953e+000 - 7.2000e+000 -9.2455e+000 1.4298e-003 9.9857e-001 5.7762e-002 9.4224e-001 1.0000e-010 1.0000e-010 1.0303e-002 7.1953e+000 - 7.3000e+000 -9.2458e+000 1.4108e-003 9.9859e-001 5.7031e-002 9.4297e-001 1.0000e-010 1.0000e-010 1.0306e-002 7.2953e+000 - 7.4000e+000 -9.2461e+000 1.3922e-003 9.9861e-001 5.6318e-002 9.4368e-001 1.0000e-010 1.0000e-010 1.0310e-002 7.3953e+000 - 7.5000e+000 -9.2465e+000 1.3741e-003 9.9863e-001 5.5623e-002 9.4438e-001 1.0000e-010 1.0000e-010 1.0314e-002 7.4953e+000 - 7.6000e+000 -9.2468e+000 1.3565e-003 9.9864e-001 5.4944e-002 9.4506e-001 1.0000e-010 1.0000e-010 1.0317e-002 7.5953e+000 - 7.7000e+000 -9.2471e+000 1.3393e-003 9.9866e-001 5.4282e-002 9.4572e-001 1.0000e-010 1.0000e-010 1.0320e-002 7.6953e+000 - 7.8000e+000 -9.2474e+000 1.3226e-003 9.9868e-001 5.3636e-002 9.4636e-001 1.0000e-010 1.0000e-010 1.0324e-002 7.7953e+000 - 7.9000e+000 -9.2476e+000 1.3063e-003 9.9869e-001 5.3005e-002 9.4699e-001 1.0000e-010 1.0000e-010 1.0327e-002 7.8953e+000 - 8.0000e+000 -9.2479e+000 1.2903e-003 9.9871e-001 5.2389e-002 9.4761e-001 1.0000e-010 1.0000e-010 1.0330e-002 7.9953e+000 - 8.1000e+000 -9.2482e+000 1.2748e-003 9.9873e-001 5.1787e-002 9.4821e-001 1.0000e-010 1.0000e-010 1.0333e-002 8.0953e+000 - 8.2000e+000 -9.2485e+000 1.2596e-003 9.9874e-001 5.1199e-002 9.4880e-001 1.0000e-010 1.0000e-010 1.0336e-002 8.1953e+000 - 8.3000e+000 -9.2487e+000 1.2448e-003 9.9876e-001 5.0623e-002 9.4938e-001 1.0000e-010 1.0000e-010 1.0339e-002 8.2953e+000 - 8.4000e+000 -9.2490e+000 1.2303e-003 9.9877e-001 5.0061e-002 9.4994e-001 1.0000e-010 1.0000e-010 1.0342e-002 8.3953e+000 - 8.5000e+000 -9.2492e+000 1.2162e-003 9.9878e-001 4.9511e-002 9.5049e-001 1.0000e-010 1.0000e-010 1.0345e-002 8.4953e+000 - 8.6000e+000 -9.2495e+000 1.2024e-003 9.9880e-001 4.8973e-002 9.5103e-001 1.0000e-010 1.0000e-010 1.0347e-002 8.5953e+000 - 8.7000e+000 -9.2497e+000 1.1889e-003 9.9881e-001 4.8447e-002 9.5155e-001 1.0000e-010 1.0000e-010 1.0350e-002 8.6953e+000 - 8.8000e+000 -9.2499e+000 1.1757e-003 9.9882e-001 4.7931e-002 9.5207e-001 1.0000e-010 1.0000e-010 1.0353e-002 8.7953e+000 - 8.9000e+000 -9.2502e+000 1.1628e-003 9.9884e-001 4.7427e-002 9.5257e-001 1.0000e-010 1.0000e-010 1.0355e-002 8.8953e+000 - 9.0000e+000 -9.2504e+000 1.1501e-003 9.9885e-001 4.6933e-002 9.5307e-001 1.0000e-010 1.0000e-010 1.0358e-002 8.9953e+000 - 9.1000e+000 -9.2506e+000 1.1378e-003 9.9886e-001 4.6449e-002 9.5355e-001 1.0000e-010 1.0000e-010 1.0360e-002 9.0953e+000 - 9.2000e+000 -9.2508e+000 1.1257e-003 9.9887e-001 4.5975e-002 9.5402e-001 1.0000e-010 1.0000e-010 1.0363e-002 9.1953e+000 - 9.3000e+000 -9.2510e+000 1.1138e-003 9.9889e-001 4.5511e-002 9.5449e-001 1.0000e-010 1.0000e-010 1.0365e-002 9.2953e+000 - 9.4000e+000 -9.2512e+000 1.1022e-003 9.9890e-001 4.5056e-002 9.5494e-001 1.0000e-010 1.0000e-010 1.0367e-002 9.3953e+000 - 9.5000e+000 -9.2514e+000 1.0909e-003 9.9891e-001 4.4610e-002 9.5539e-001 1.0000e-010 1.0000e-010 1.0369e-002 9.4953e+000 - 9.6000e+000 -9.2516e+000 1.0797e-003 9.9892e-001 4.4173e-002 9.5583e-001 1.0000e-010 1.0000e-010 1.0372e-002 9.5953e+000 - 9.7000e+000 -9.2518e+000 1.0688e-003 9.9893e-001 4.3744e-002 9.5626e-001 1.0000e-010 1.0000e-010 1.0374e-002 9.6953e+000 - 9.8000e+000 -9.2520e+000 1.0582e-003 9.9894e-001 4.3324e-002 9.5668e-001 1.0000e-010 1.0000e-010 1.0376e-002 9.7953e+000 - 9.9000e+000 -9.2522e+000 1.0477e-003 9.9895e-001 4.2911e-002 9.5709e-001 1.0000e-010 1.0000e-010 1.0378e-002 9.8952e+000 - 1.0000e+001 -9.2524e+000 1.0374e-003 9.9896e-001 4.2507e-002 9.5749e-001 1.0000e-010 1.0000e-010 1.0380e-002 9.9952e+000 diff --git a/examples_pc/ex11.out b/examples_pc/ex11.out deleted file mode 100644 index efb36a86..00000000 --- a/examples_pc/ex11.out +++ /dev/null @@ -1,214 +0,0 @@ - Input file: ..\examples\ex11 - Output file: ex11.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 11.--Transport and cation exchange. - SOLUTION 0 CaCl2 - units mmol/kgw - temp 25.0 - pH 7.0 charge - pe 12.5 O2(g) -0.68 - Ca 0.6 - Cl 1.2 - SOLUTION 1-40 Initial solution for column - units mmol/kgw - temp 25.0 - pH 7.0 charge - pe 12.5 O2(g) -0.68 - Na 1.0 - K 0.2 - N(5) 1.2 - END ------ -TITLE ------ - - Example 11.--Transport and cation exchange. - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 0. CaCl2 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 6.000e-004 6.000e-004 - Cl 1.200e-003 1.200e-003 - -----------------------------Description of solution---------------------------- - - pH = 6.995 Charge balance - pe = 13.632 Equilibrium with O2(g) - Specific Conductance (uS/cm, 25 oC) = 155 - Density (g/cm3) = 0.99710 - Volume (L) = 1.00298 - Activity of water = 1.000 - Ionic strength = 1.800e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 6.950e-020 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 4.519e-018 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 4 - Total H = 1.110124e+002 - Total O = 5.550675e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.058e-007 1.012e-007 -6.976 -6.995 -0.019 0.00 - OH- 1.049e-007 1.000e-007 -6.979 -7.000 -0.021 -4.10 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Ca 6.000e-004 - Ca+2 6.000e-004 4.983e-004 -3.222 -3.302 -0.081 -18.10 - CaOH+ 8.569e-010 8.174e-010 -9.067 -9.088 -0.020 (0) -Cl 1.200e-003 - Cl- 1.200e-003 1.144e-003 -2.921 -2.941 -0.021 18.08 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.404 -44.404 0.000 28.61 -O(0) 5.351e-004 - O2 2.675e-004 2.676e-004 -3.573 -3.572 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.30 -44.40 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -0.68 -3.57 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - -Initial solution 1. Initial solution for column - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - K 2.000e-004 2.000e-004 - N(5) 1.200e-003 1.200e-003 - Na 1.000e-003 1.000e-003 - -----------------------------Description of solution---------------------------- - - pH = 6.997 Charge balance - pe = 13.630 Equilibrium with O2(g) - Specific Conductance (uS/cm, 25 oC) = 146 - Density (g/cm3) = 0.99711 - Volume (L) = 1.00301 - Activity of water = 1.000 - Ionic strength = 1.200e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -9.247e-019 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -9.243e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 3 - Total H = 1.110124e+002 - Total O = 5.551035e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.045e-007 1.007e-007 -6.981 -6.997 -0.016 0.00 - OH- 1.045e-007 1.005e-007 -6.981 -6.998 -0.017 -4.10 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.404 -44.404 0.000 28.61 -K 2.000e-004 - K+ 2.000e-004 1.923e-004 -3.699 -3.716 -0.017 9.01 -N(5) 1.200e-003 - NO3- 1.200e-003 1.154e-003 -2.921 -2.938 -0.017 29.53 -Na 1.000e-003 - Na+ 1.000e-003 9.621e-004 -3.000 -3.017 -0.017 -1.38 - NaOH 9.666e-021 9.668e-021 -20.015 -20.015 0.000 (0) -O(0) 5.351e-004 - O2 2.676e-004 2.676e-004 -3.573 -3.572 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.30 -44.40 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -0.68 -3.57 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - EXCHANGE 1-40 - equilibrate 1 - X 0.0011 - COPY cell 1 101 - END -------------------------------------------------------- -Beginning of initial exchange-composition calculations. -------------------------------------------------------- - -Exchange 1. - -X 1.100e-003 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 5.507e-004 5.507e-004 5.006e-001 -0.017 - NaX 5.493e-004 5.493e-004 4.994e-001 -0.017 - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - - ADVECTION - cells 40 - shifts 100 - punch_cells 40 - punch_frequency 1 - print_cells 40 - print_frequency 20 - PRINT - reset false -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 40. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 40. -SSQD for Cl after 2 Pore Volumes: 7.985703293728e-005 (mmol/L)^2 -------------------------------- -End of Run after 6.718 Seconds. -------------------------------- - diff --git a/examples_pc/ex11adv.sel b/examples_pc/ex11adv.sel deleted file mode 100644 index 4f2f16f6..00000000 --- a/examples_pc/ex11adv.sel +++ /dev/null @@ -1,101 +0,0 @@ - step Na Cl K Ca Pore_vol - 1 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 3.7500e-002 - 2 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 6.2500e-002 - 3 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 8.7500e-002 - 4 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 1.1250e-001 - 5 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 1.3750e-001 - 6 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 1.6250e-001 - 7 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 1.8750e-001 - 8 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 2.1250e-001 - 9 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 2.3750e-001 - 10 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 2.6250e-001 - 11 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 2.8750e-001 - 12 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 3.1250e-001 - 13 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 3.3750e-001 - 14 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 3.6250e-001 - 15 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 3.8750e-001 - 16 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 4.1250e-001 - 17 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 4.3750e-001 - 18 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 4.6250e-001 - 19 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 4.8750e-001 - 20 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 5.1250e-001 - 21 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 5.3750e-001 - 22 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 5.6250e-001 - 23 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 5.8750e-001 - 24 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 6.1250e-001 - 25 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 6.3750e-001 - 26 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 6.6250e-001 - 27 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 6.8750e-001 - 28 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 7.1250e-001 - 29 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 7.3750e-001 - 30 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 7.6250e-001 - 31 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 7.8750e-001 - 32 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 8.1250e-001 - 33 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 8.3750e-001 - 34 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 8.6250e-001 - 35 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 8.8750e-001 - 36 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 9.1250e-001 - 37 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 9.3750e-001 - 38 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 9.6250e-001 - 39 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 9.8750e-001 - 40 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.0125e+000 - 41 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.0375e+000 - 42 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.0625e+000 - 43 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.0875e+000 - 44 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.1125e+000 - 45 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.1375e+000 - 46 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.1625e+000 - 47 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.1875e+000 - 48 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.2125e+000 - 49 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.2375e+000 - 50 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.2625e+000 - 51 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.2875e+000 - 52 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.3125e+000 - 53 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.3375e+000 - 54 9.9998e-004 1.2000e-003 2.0002e-004 0.0000e+000 1.3625e+000 - 55 9.9993e-004 1.2000e-003 2.0007e-004 0.0000e+000 1.3875e+000 - 56 9.9969e-004 1.2000e-003 2.0031e-004 0.0000e+000 1.4125e+000 - 57 9.9860e-004 1.2000e-003 2.0140e-004 0.0000e+000 1.4375e+000 - 58 9.9376e-004 1.2000e-003 2.0624e-004 0.0000e+000 1.4625e+000 - 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Input file: ..\examples\ex12 - Output file: ex12.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 12.--Advective and diffusive transport of heat and solutes. - Two different boundary conditions at column ends. - After diffusion temperature should equal Na-conc in mmol/l. - SOLUTION 0 24.0 mM KNO3 - units mol/kgw - temp 0 # Incoming solution 0C - pH 7.0 - pe 12.0 O2(g) -0.67 - K 24.e-3 - N(5) 24.e-3 - SOLUTION 1-60 0.001 mM KCl - units mol/kgw - temp 25 # Column is at 25C - pH 7.0 - pe 12.0 O2(g) -0.67 - K 1e-6 - Cl 1e-6 - EXCHANGE_SPECIES - Na+ + X- = NaX - log_k 0.0 - gamma 4.0 0.075 - H+ + X- = HX - log_k -99. - gamma 9.0 0.0 - K+ + X- = KX - log_k 0.0 - gamma 3.5 0.015 - EXCHANGE 1-60 - KX 0.048 - PRINT - reset false -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 60. -------------------------------- -End of Run after 2.971 Seconds. -------------------------------- - diff --git a/examples_pc/ex12.sel b/examples_pc/ex12.sel deleted file mode 100644 index 390f190c..00000000 --- a/examples_pc/ex12.sel +++ /dev/null @@ -1,124 +0,0 @@ - dist_x temp Na_mmol K_mmol Cl_mmol - -99 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001 - -99 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001 - -99 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001 - 0.166667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 0.499999 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 0.833333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 1.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 1.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 1.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 2.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 2.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 2.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 3.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 3.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 3.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 4.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 4.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 4.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 5.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 5.49999 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 5.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 6.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 6.49999 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 6.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 7.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 7.49999 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 7.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 8.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 8.49999 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 8.83332 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 9.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 9.49999 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 9.83332 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 10.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 10.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 10.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 11.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 11.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 11.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 12.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 12.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 12.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 13.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 13.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 13.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 14.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 14.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 14.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 15.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 15.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 15.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 16.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 16.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 16.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 17.1666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 17.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 17.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 18.1666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 18.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 18.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 19.1666 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001 - 19.5 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001 - 19.8333 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001 - 0.166667 2.173421535788e+001 2.173403615953e+001 2.265963837555e+000 2.269804797032e+001 - 0.499999 1.732877881413e+001 1.732819001087e+001 6.671809981454e+000 2.011807085411e+001 - 0.833333 1.328084086748e+001 1.327978568452e+001 1.072021430460e+001 1.760856603201e+001 - 1.16667 9.764795286473e+000 9.763307030562e+000 1.423669295684e+001 1.521227157403e+001 - 1.5 6.876991640216e+000 6.875215357889e+000 1.712478462909e+001 1.296595961048e+001 - 1.83333 4.633455928133e+000 4.631602980036e+000 1.936839700748e+001 1.089879733960e+001 - 2.16666 2.983966658034e+000 2.982242889554e+000 2.101775709911e+001 9.031344427758e+000 - 2.5 1.835677067050e+000 1.834226374329e+000 2.216577361581e+001 7.375229710892e+000 - 2.83333 1.078314727713e+000 1.077198297055e+000 2.292280169465e+001 5.933476222831e+000 - 3.16666 6.047305557783e-001 6.039382767761e-001 2.339606171644e+001 4.701379781811e+000 - 3.5 3.237709470080e-001 3.232490525503e-001 2.367675094204e+001 3.667800399947e+000 - 3.83333 1.655104664086e-001 1.651896627897e-001 2.383481033299e+001 2.816701882840e+000 - 4.16666 8.080257204240e-002 8.061777228930e-002 2.391938222449e+001 2.128773573943e+000 - 4.5 3.768568646672e-002 3.758557520054e-002 2.396241442239e+001 1.582986272151e+000 - 4.83333 1.679767756894e-002 1.674652868007e-002 2.398325346955e+001 1.157966472261e+000 - 5.16666 7.158752063679e-003 7.134045497620e-003 2.399286595322e+001 8.331126368287e-001 - 5.49999 2.918449214332e-003 2.907143227833e-003 2.399709285586e+001 5.894176946317e-001 - 5.83333 1.138722696040e-003 1.133812458916e-003 2.399886618691e+001 4.099979928610e-001 - 6.16666 4.254688736287e-004 4.234417516094e-004 2.399957655782e+001 2.803568840115e-001 - 6.49999 1.523139982618e-004 1.515173747096e-004 2.399984848233e+001 1.884293356558e-001 - 6.83333 5.227267557720e-005 5.197429139395e-005 2.399994802552e+001 1.244625136568e-001 - 7.16666 1.720732480116e-005 1.710067670520e-005 2.399998289920e+001 8.078763518345e-002 - 7.49999 5.436192373459e-006 5.399779934586e-006 2.399999460014e+001 5.153271367641e-002 - 7.83333 1.649130959657e-006 1.637243309840e-006 2.399999836271e+001 3.231654723603e-002 - 8.16666 4.806491381349e-007 4.769346821472e-007 2.399999952303e+001 1.995365519780e-002 - 8.49999 1.346725366297e-007 1.335606126723e-007 2.399999986642e+001 1.218958904147e-002 - 8.83332 3.634765898121e-008 3.602791823423e-008 2.399999996396e+001 7.477287155023e-003 - 9.16666 9.688623034758e-009 9.597779740065e-009 2.399999999039e+001 4.798487469932e-003 - 9.49999 3.521368975345e-009 3.486220156105e-009 2.399999999651e+001 3.529761276500e-003 - 9.83332 5.266906600210e-009 5.215746665698e-009 2.399999999478e+001 3.350250040814e-003 - 10.1667 1.826871464229e-008 1.810246236093e-008 2.399999998189e+001 4.187235208024e-003 - 10.5 6.734356349056e-008 6.676736130756e-008 2.399999993322e+001 6.195716013747e-003 - 10.8333 2.402639314420e-007 2.383343344210e-007 2.399999976165e+001 9.768664012917e-003 - 11.1667 8.242843018529e-007 8.180891038318e-007 2.399999918189e+001 1.557505013534e-002 - 11.5 2.716922549622e-006 2.697877246438e-006 2.399999730208e+001 2.462264894634e-002 - 11.8333 8.598959192629e-006 8.542946811720e-006 2.399999145699e+001 3.834165440468e-002 - 12.1667 2.611819663843e-005 2.596074261954e-005 2.399997403917e+001 5.868305693641e-002 - 12.5 7.608967015818e-005 7.566701713315e-005 2.399992433285e+001 8.822247450093e-002 - 12.8333 2.124941138159e-004 2.114118443699e-004 2.399978858795e+001 1.302558794728e-001 - 13.1667 5.685367828663e-004 5.658959578912e-004 2.399943410375e+001 1.888688939336e-001 - 13.5 1.456506511045e-003 1.450373186455e-003 2.399854962640e+001 2.689568433448e-001 - 13.8333 3.570772369452e-003 3.557230844913e-003 2.399644276858e+001 3.761696764497e-001 - 14.1667 8.372702446682e-003 8.344318206136e-003 2.399165568100e+001 5.167554989985e-001 - 14.5 1.876668623423e-002 1.871028305844e-002 2.398128971588e+001 6.972801618689e-001 - 14.8333 4.018855158439e-002 4.008246068967e-002 2.395991753791e+001 9.242091443375e-001 - 15.1667 8.218587185627e-002 8.199729505439e-002 2.391800270314e+001 1.203352315082e+000 - 15.5 1.604262488969e-001 1.601100284622e-001 2.383988996926e+001 1.539191520807e+000 - 15.8333 2.987859018573e-001 2.982865096982e-001 2.370171348749e+001 1.934133647610e+000 - 16.1667 5.307585250720e-001 5.300169112808e-001 2.346998308535e+001 2.387754908516e+000 - 16.5 8.989956902916e-001 8.979611507920e-001 2.310203884529e+001 2.896121734262e+000 - 16.8333 1.451582042996e+000 1.450226361435e+000 2.254977363415e+001 3.451285434097e+000 - 17.1666 2.233972730862e+000 2.232300602858e+000 2.176769939235e+001 4.041047732556e+000 - 17.5 3.276610346604e+000 3.274658958315e+000 2.072534103672e+001 4.649079608372e+000 - 17.8333 4.580032365347e+000 4.577856581102e+000 1.942214341403e+001 5.255445898750e+000 - 18.1666 6.101263069883e+000 6.098911107783e+000 1.790108888776e+001 5.837544906620e+000 - 18.5 7.746550873541e+000 7.744044086566e+000 1.625595590971e+001 6.371420572377e+000 - 18.8333 9.375124349924e+000 9.372456106620e+000 1.462754389061e+001 6.833351769762e+000 - 19.1666 1.081616435699e+001 1.081332243661e+001 1.318667756165e+001 7.201577340309e+000 - 19.5 1.189711477283e+001 1.189411416970e+001 1.210588582944e+001 7.457984760702e+000 - 19.8333 1.247718192302e+001 1.247408415259e+001 1.152591584704e+001 7.589581188880e+000 diff --git a/examples_pc/ex12a.out b/examples_pc/ex12a.out deleted file mode 100644 index 291af88a..00000000 --- a/examples_pc/ex12a.out +++ /dev/null @@ -1,171 +0,0 @@ - Input file: ..\examples\ex12a - Output file: ex12a.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 12a.--Advective and diffusive transport of heat and solutes. - Constant boundary condition at one end, closed at other. - The problem is designed so that temperature should equal Na-conc - (in mmol/kgw) after diffusion. Compares with analytical solution - for 20-cell and 60-cell models. - EXCHANGE_SPECIES - Na+ + X- = NaX - log_k 0.0 - gamma 4.0 0.075 - H+ + X- = HX - log_k -99. - gamma 9.0 0.0 - K+ + X- = KX - log_k 0.0 - gamma 3.5 0.015 - SOLUTION 0 Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet - units mol/kgw - temp 24 - pH 7.0 - pe 12.0 O2(g) -0.67 - Na 24.e-3 - Cl 24.e-3 - SOLUTION 1-19 24.0 mM KNO3 - units mol/kgw - temp 0 # Incoming solution 0C - pH 7.0 - pe 12.0 O2(g) -0.67 - K 24.e-3 - N(5) 24.e-3 - EXCHANGE 1-19 - KX 0.048 - SOLUTION 20 Same as soln 0 in cell 20 at closed column end (second type boundary cond) - units mol/kgw - temp 24 - pH 7.0 - pe 12.0 O2(g) -0.67 - Na 24.e-3 - Cl 24.e-3 - EXCHANGE 20 - NaX 0.048 - PRINT - reset false - status false - COPY solution 20 58-60 # for 60-cell model - COPY exchange 20 58-60 # for 60-cell model - END - TRANSPORT # Diffuse 24C, NaCl solution from column ends - cells 20 - shifts 1 - flow_direction diffusion - boundary_conditions constant closed - lengths 1.0 - thermal_diffusion 3.0 # Heat is retarded equal to Na - dispersivities 0.0 # No dispersion - diffusion_coefficient 0.3e-9 # m^2/s - time_step 1.0e+10 # 317 years, 19 substeps will be used - SELECTED_OUTPUT -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. - file ex12a.sel - high_precision true - reset false - distance true - temperature true - USER_PUNCH - heading Na_mmol K_mmol Cl_mmol error_Cl error_Na - 10 PUNCH TOT("Na")*1000, TOT("K")*1000, TOT("Cl")*1000 - 20 x = DIST - 30 if (x > 8.5 OR SIM_TIME <= 0) THEN END - 40 IF (ABS(x MOD 0.5) > 1e-3) OR (TC <= 0) THEN END - 50 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429, 0.3275911 - 60 READ a1, a2, a3, a4, a5, a6 - 70 REM calculate error in Cl - 80 z = x / (2*SQRT(3e-10 * SIM_TIME / 1.0)) - 90 GOSUB 2000 # erfc(z)... - 100 erfc_Cl = erfc - 110 REM calculate error in Na, 3 times retarded - 120 z = z * SQRT(3.0) - 130 GOSUB 2000 # erfc(z)... - 140 erfc_Na = erfc - 150 REM punch results - 160 error_Cl = 0.024 * erfc_Cl - TOT("Cl") - 170 error_Na = 0.024 * erfc_Na - TOT("Na") - 180 PUNCH error_Cl, error_Na - 190 REM store results - 200 j = x - 0.5 - 210 PUT(error_Cl, SIM_NO, j, 1) - 220 PUT(error_Na, SIM_NO, j, 2) - 500 END - 2000 REM calculate erfc... - 2050 b = 1 / (1 + a6 * z) - 2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z)) - 2080 RETURN - END - SELECTED_OUTPUT - user_punch false - SOLUTION 1-57 24.0 mM KNO3 - units mol/kgw - temp 0 # Incoming solution 0C - pH 7.0 - pe 12.0 O2(g) -0.67 - K 24.e-3 - N(5) 24.e-3 - EXCHANGE 1-57 - KX 0.048 - END - TRANSPORT # no need to redefine parameters that don't change from 20 cell model - cells 60 - lengths 0.33333333333333333 - punch_cells 1-60 - SELECTED_OUTPUT -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60. -WARNING: No dispersivities were read; disp = 0 assumed. - user_punch true - END - SOLUTION # Initial solution calculation for pure water - PRINT - reset false # Initial solution calculation not printed - user_print true - SELECTED_OUTPUT - high_precision false # Controls precision for USER_PRINT too. - USER_PRINT - 10 PRINT " Error in Cl concentration Error in Na concentration" - 20 PRINT " ------------------------- -------------------------" - 30 PRINT " Distance 20-cell 60-cell 20-cell 60-cell" - 40 PRINT " " - 50 FOR j = 0 TO 8 - 60 PRINT j + 0.5, GET(2, j, 1), GET(4, j, 1), GET(2, j, 2), GET(4, j, 2) - 70 NEXT j - END -----------------------------------User print----------------------------------- - - Error in Cl concentration Error in Na concentration - ------------------------- ------------------------- - Distance 20-cell 60-cell 20-cell 60-cell - - 5.0000e-001 4.3817e-006 9.0009e-008 5.0683e-004 3.9986e-005 - 1.5000e+000 1.7304e-005 1.0407e-006 5.1271e-004 5.7063e-005 - 2.5000e+000 3.5613e-005 3.2028e-006 9.1860e-005 1.6175e-005 - 3.5000e+000 4.9599e-005 5.2170e-006 -3.6825e-005 -3.3665e-006 - 4.5000e+000 5.0063e-005 5.6393e-006 -1.9684e-005 -2.4769e-006 - 5.5000e+000 3.8208e-005 4.4560e-006 -4.0513e-006 -4.9123e-007 - 6.5000e+000 2.2627e-005 2.6979e-006 -4.8731e-007 -4.8141e-008 - 7.5000e+000 1.0547e-005 1.2626e-006 -3.9008e-008 -2.6645e-009 - 8.5000e+000 3.8231e-006 2.9867e-007 -2.2212e-009 -8.8983e-011 - -------------------------------- -End of Run after 2.401 Seconds. -------------------------------- - diff --git a/examples_pc/ex12a.sel b/examples_pc/ex12a.sel deleted file mode 100644 index 91fc13ca..00000000 --- a/examples_pc/ex12a.sel +++ /dev/null @@ -1,167 +0,0 @@ - dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na - 0.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 1.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 2.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 3.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 4.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 5.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 6.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 7.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 8.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 9.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 10.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 11.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 12.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 13.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 14.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 15.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 16.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 17.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 18.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 19.5 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001 - 0.5 1.686181418415e+001 1.686133609177e+001 7.138663899863e+000 2.011377529320e+001 4.381717844656e-006 5.068336357409e-004 - 1.5 6.421492325960e+000 6.419558988179e+000 1.758044099842e+001 1.294968671941e+001 1.730376475936e-005 5.127073405408e-004 - 2.5 1.759908541854e+000 1.758534659752e+000 2.224146533045e+001 7.342808261286e+000 3.561257293500e-005 9.186006161718e-005 - 3.5 3.571924631562e-001 3.567054178236e-001 2.364329457694e+001 3.623408283675e+000 4.959925524517e-005 -3.682506955067e-005 - 4.5 5.490209781371e-002 5.479279662294e-002 2.394520720113e+001 1.538555967128e+000 5.006313596866e-005 -1.968447681294e-005 - 5.5 6.484238380348e-003 6.467124486865e-003 2.399353287476e+001 5.556625533105e-001 3.820767165789e-005 -4.051252484481e-006 - 6.5 5.926340095484e-004 5.906785139680e-004 2.399940932133e+001 1.684990632467e-001 2.262672987221e-005 -4.873052767427e-007 - 7.5 4.190926756604e-005 4.174299653747e-005 2.399995825704e+001 4.224784404200e-002 1.054699173428e-005 -3.900783490471e-008 - 8.5 2.276345750780e-006 2.265781715797e-006 2.399999773431e+001 8.664946370886e-003 3.823149392516e-006 -2.221207691848e-009 - 9.5 1.396593677778e-007 1.389123928101e-007 2.399999986119e+001 2.055609847091e-003 - 10.5 1.138869021831e-006 1.133447609147e-006 2.399999886665e+001 4.374443607422e-003 - 11.5 2.090811414205e-005 2.082226930773e-005 2.399997917780e+001 2.044715368546e-002 - 12.5 2.951795282278e-004 2.941575641835e-004 2.399970584241e+001 7.995922685932e-002 - 13.5 3.221164570742e-003 3.212049565132e-003 2.399678795014e+001 2.567109777338e-001 - 14.5 2.715473190226e-002 2.709461903621e-002 2.397290538002e+001 6.850286499837e-001 - 15.5 1.753541123879e-001 1.750694114097e-001 2.382493058642e+001 1.533872870595e+000 - 16.5 8.525032220200e-001 8.515834471020e-001 2.314841654903e+001 2.902126148036e+000 - 17.5 3.032149931402e+000 3.030261194913e+000 2.096973880001e+001 4.663139220088e+000 - 18.5 7.550952821146e+000 7.548456392614e+000 1.645154360353e+001 6.385483516912e+000 - 19.5 1.235834674495e+001 1.235529368930e+001 1.164470631042e+001 7.468268986450e+000 - dist_x temp - -99 0.000000000000e+000 - -99 0.000000000000e+000 - dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na - 0.166667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 0.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 0.833333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 1.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 1.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 1.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 2.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 2.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 2.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 3.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 3.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 3.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 4.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 4.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 4.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 5.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 5.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 5.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 6.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 6.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 6.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 7.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 7.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 7.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 8.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 8.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 8.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 9.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 9.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 9.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 10.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 10.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 10.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 11.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 11.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 11.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 12.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 12.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 12.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 13.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 13.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 13.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 14.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 14.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 14.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 15.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 15.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 15.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 16.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 16.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 16.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 17.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 17.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 17.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 18.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 18.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 18.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 19.1667 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001 - 19.5 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001 - 19.8333 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001 - 0.166667 2.173421305916e+001 2.173403386063e+001 2.265966136454e+000 2.269804666230e+001 - 0.5 1.732877230198e+001 1.732818349805e+001 6.671816494272e+000 2.011806700217e+001 9.000887541549e-008 3.998622946738e-005 - 0.833333 1.328083118787e+001 1.327977600372e+001 1.072022398539e+001 1.760855984592e+001 - 1.16667 9.764783869793e+000 9.763295612528e+000 1.423670437488e+001 1.521226338234e+001 - 1.5 6.876979954453e+000 6.875203671250e+000 1.712479631573e+001 1.296594983166e+001 1.040652503724e-006 5.706265747056e-005 - 1.83333 4.633445178532e+000 4.631592230606e+000 1.936840775691e+001 1.089878644678e+001 - 2.16667 2.983957613764e+000 2.982233846694e+000 2.101776614197e+001 9.031332911127e+000 - 2.5 1.835670035272e+000 1.834219344965e+000 2.216578064517e+001 7.375218041904e+000 3.202792317071e-006 1.617537640467e-005 - 2.83333 1.078309641703e+000 1.077193213963e+000 2.292280677774e+001 5.933464823754e+000 - 3.16667 6.047271172834e-001 6.039348411755e-001 2.339606515204e+001 4.701369003147e+000 - 3.5 3.237687663205e-001 3.232468743552e-001 2.367675312023e+001 3.667790507022e+000 5.217031898444e-006 -3.366526082224e-006 - 3.83333 1.655091653734e-001 1.651883636707e-001 2.383481163211e+001 2.816693051599e+000 - 4.16667 8.080184009388e-002 8.061704167871e-002 2.391938295510e+001 2.128765894909e+000 - 4.5 3.768529738011e-002 3.758518697206e-002 2.396241481061e+001 1.582979760722e+000 5.639342374335e-006 -2.476867162061e-006 - 4.83333 1.679748179371e-002 1.674633341452e-002 2.398325366481e+001 1.157961083142e+000 - 5.16667 7.158658672534e-003 7.133952388493e-003 2.399286604633e+001 8.331082803343e-001 - 5.5 2.918406916536e-003 2.907101076095e-003 2.399709289802e+001 5.894142528778e-001 4.455972090611e-006 -4.912290737112e-007 - 5.83333 1.138704483513e-003 1.133794317456e-003 2.399886620505e+001 4.099953343101e-001 - 6.16667 4.254614091982e-004 4.234343197647e-004 2.399957656525e+001 2.803548753962e-001 - 6.5 1.523110828883e-004 1.515144734530e-004 2.399984848524e+001 1.884278508342e-001 2.697942284683e-006 -4.814123622780e-008 - 6.83333 5.227158933236e-005 5.197321094024e-005 2.399994802660e+001 1.244614394092e-001 - 7.16667 1.720693831522e-005 1.710029247319e-005 2.399998289958e+001 8.078687428779e-002 - 7.5 5.436060934909e-006 5.399649329740e-006 2.399999460027e+001 5.153218578890e-002 1.262649987387e-006 -2.664487696983e-009 - 7.83333 1.649088195275e-006 1.637200838983e-006 2.399999836275e+001 3.231618817415e-002 - 8.16667 4.806358157844e-007 4.769214582981e-007 2.399999952305e+001 1.995341519396e-002 - 8.5 1.346685590700e-007 1.335566666644e-007 2.399999986642e+001 1.218943044689e-002 2.986653165130e-007 -8.898264271568e-011 - 8.83333 3.634651793240e-008 3.602678686559e-008 2.399999996396e+001 7.477181954097e-003 - 9.16667 9.688299803978e-009 9.597459443197e-009 2.399999999040e+001 4.798414842272e-003 - 9.5 3.521245209155e-009 3.486097589011e-009 2.399999999651e+001 3.529705335038e-003 - 9.83333 5.266729325119e-009 5.215571061578e-009 2.399999999478e+001 3.350197790832e-003 - 10.1667 1.826814042878e-008 1.810189319862e-008 2.399999998189e+001 4.187174718005e-003 - 10.5 6.734157441183e-008 6.676538861847e-008 2.399999993323e+001 6.195634765136e-003 - 10.8333 2.402572726136e-007 2.383277268952e-007 2.399999976166e+001 9.768547400294e-003 - 11.1667 8.242629300769e-007 8.180678854826e-007 2.399999918191e+001 1.557488011749e-002 - 11.5 2.716856871595e-006 2.697812005999e-006 2.399999730215e+001 2.462240289774e-002 - 11.8333 8.598766106045e-006 8.542754913791e-006 2.399999145719e+001 3.834130427899e-002 - 12.1667 2.611765408526e-005 2.596020313725e-005 2.399997403971e+001 5.868256891991e-002 - 12.5 7.608821445992e-005 7.566556896871e-005 2.399992433429e+001 8.822180939102e-002 - 12.8333 2.124903882618e-004 2.114081363373e-004 2.399978859166e+001 1.302549940487e-001 - 13.1667 5.685276979853e-004 5.658869115669e-004 2.399943411280e+001 1.888677435751e-001 - 13.5 1.456485427866e-003 1.450352183380e-003 2.399854964740e+001 2.689553860812e-001 - 13.8333 3.570725867122e-003 3.557184499311e-003 2.399644281492e+001 3.761678784761e-001 - 14.1667 8.372605102191e-003 8.344221149602e-003 2.399165577806e+001 5.167533414725e-001 - 14.5 1.876649314861e-002 1.871009046794e-002 2.398128990847e+001 6.972776485195e-001 - 14.8333 4.018818934234e-002 4.008209924101e-002 2.395991789936e+001 9.242063091054e-001 - 15.1667 8.218523044497e-002 8.199665482203e-002 2.391800334337e+001 1.203349228726e+000 - 15.5 1.604251797020e-001 1.601089608817e-001 2.383989103684e+001 1.539188295216e+000 - 15.8333 2.987842293055e-001 2.982848391674e-001 2.370171515802e+001 1.934130436523e+000 - 16.1667 5.307560799548e-001 5.300144684538e-001 2.346998552818e+001 2.387751903536e+000 - 16.5 8.989923689458e-001 8.979578317650e-001 2.310204216431e+001 2.896119155482e+000 - 16.8333 1.451577886835e+000 1.450222207339e+000 2.254977778824e+001 3.451283515299e+000 - 17.1667 2.233968006579e+000 2.232295880160e+000 2.176770411505e+001 4.041046701767e+000 - 17.5 3.276605594066e+000 3.274654206808e+000 2.072534578822e+001 4.649079665424e+000 - 17.8333 4.580028376255e+000 4.577852592580e+000 1.942214740255e+001 5.255447192236e+000 - 18.1667 6.101260773083e+000 6.098908811257e+000 1.790109118429e+001 5.837547513114e+000 - 18.5 7.746551133352e+000 7.744044346443e+000 1.625595564983e+001 6.371424480901e+000 - 18.8333 9.375127722697e+000 9.372459479177e+000 1.462754051806e+001 6.833356874068e+000 - 19.1667 1.081617088116e+001 1.081332896011e+001 1.318667103815e+001 7.201583440728e+000 - 19.5 1.189712387179e+001 1.189412326746e+001 1.210587673167e+001 7.457991576082e+000 - 19.8333 1.247719247117e+001 1.247409469918e+001 1.152590530045e+001 7.589588377770e+000 - dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na - -99 25.000 0.0000e+000 0.0000e+000 0.0000e+000 diff --git a/examples_pc/ex13a.out b/examples_pc/ex13a.out deleted file mode 100644 index d349e13c..00000000 --- a/examples_pc/ex13a.out +++ /dev/null @@ -1,336 +0,0 @@ - Input file: ..\examples\ex13a - Output file: ex13a.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 13A.--1 mmol/L NaCl/NO3 enters column with stagnant zones. - Implicit definition of first-order exchange model. - SOLUTION 0 # 1 mmol/L NaCl - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - Na 1.0 # Na has Retardation = 2 - Cl 1.0 # Cl has Retardation = 1, stagnant exchange - N(5) 1.0 # NO3 is conservative - END ------ -TITLE ------ - - Example 13A.--1 mmol/L NaCl/NO3 enters column with stagnant zones. - Implicit definition of first-order exchange model. - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 0. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.000e-003 1.000e-003 - N(5) 1.000e-003 1.000e-003 - Na 1.000e-003 1.000e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 13.622 Equilibrium with O2(g) - Specific Conductance (uS/cm, 25 oC) = 192 - Density (g/cm3) = 0.99712 - Volume (L) = 1.00302 - Activity of water = 1.000 - Ionic strength = 1.500e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.549e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.000e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33 - Iterations = 3 - Total H = 1.110124e+002 - Total O = 5.550973e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.057e-007 1.012e-007 -6.976 -6.995 -0.019 -4.10 - H+ 1.042e-007 1.000e-007 -6.982 -7.000 -0.018 0.00 - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -Cl 1.000e-003 - Cl- 1.000e-003 9.576e-004 -3.000 -3.019 -0.019 18.08 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 -N(5) 1.000e-003 - NO3- 1.000e-003 9.572e-004 -3.000 -3.019 -0.019 29.54 -Na 1.000e-003 - Na+ 1.000e-003 9.580e-004 -3.000 -3.019 -0.019 -1.38 - NaOH 9.693e-021 9.696e-021 -20.014 -20.013 0.000 (0) -O(0) 5.110e-004 - O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.29 -44.39 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -7.61 -6.04 1.57 NaCl - O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - SOLUTION 1-41 # Column with KNO3 - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - K 1.0 - N(5) 1.0 - EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX - K+ + X- = KX - log_k 0.0 - gamma 3.5 0.015 - EXCHANGE 1-41 - equilibrate 1 - X 1.e-3 - END -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - K 1.000e-003 1.000e-003 - N(5) 1.000e-003 1.000e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 13.622 Equilibrium with O2(g) - Specific Conductance (uS/cm, 25 oC) = 141 - Density (g/cm3) = 0.99711 - Volume (L) = 1.00301 - Activity of water = 1.000 - Ionic strength = 1.000e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.450e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.450e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 3 - Total H = 1.110124e+002 - Total O = 5.550973e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11 - H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 -K 1.000e-003 - K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01 -N(5) 1.000e-003 - NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53 -O(0) 5.111e-004 - O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.29 -44.39 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - -------------------------------------------------------- -Beginning of initial exchange-composition calculations. -------------------------------------------------------- - -Exchange 1. - -X 1.000e-003 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 1.000e-003 1.000e-003 1.000e+000 -0.016 - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using exchange 1. Exchange assemblage after simulation 2. - ------------------------------Exchange composition------------------------------ - -X 1.000e-003 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 1.000e-003 1.000e-003 1.000e+000 -0.016 - NH4X 5.034e-063 5.034e-063 5.034e-060 -0.016 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - K 1.000e-003 1.000e-003 - N 1.000e-003 1.000e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 13.622 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 141 - Density (g/cm3) = 0.99711 - Volume (L) = 1.00301 - Activity of water = 1.000 - Ionic strength = 1.000e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.450e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.450e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 5 - Total H = 1.110124e+002 - Total O = 5.550973e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11 - H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 -K 1.000e-003 - K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -62.898 -62.914 -0.016 17.96 - NH3 0.000e+000 0.000e+000 -65.158 -65.158 0.000 24.46 -N(0) 1.351e-019 - N2 6.757e-020 6.759e-020 -19.170 -19.170 0.000 29.29 -N(3) 2.120e-016 - NO2- 2.120e-016 2.045e-016 -15.674 -15.689 -0.016 24.97 -N(5) 1.000e-003 - NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53 -O(0) 5.111e-004 - O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.29 -44.39 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -15.99 -19.17 -3.18 N2 - NH3(g) -66.95 -65.16 1.80 NH3 - O2(g) -0.70 -3.59 -2.89 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - - PRINT - reset false - status false - TRANSPORT - cells 20 - shifts 5 - flow_direction forward - time_step 3600 - boundary_conditions flux flux - diffusion_coefficient 0.0 - lengths 0.1 - dispersivities 0.015 - stagnant 1 6.8e-6 0.3 0.1 - END -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. - SOLUTION 0 # Original solution with KNO3 reenters - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - K 1.0 - N(5) 1.0 - END - SELECTED_OUTPUT - file ex13a.sel - reset false - solution - distance true - USER_PUNCH - headings Cl_mmol Na_mmol - 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 - TRANSPORT - shifts 10 - punch_cells 1-20 - punch_frequency 10 - USER_GRAPH 1 Example 13A - -headings Distance Na Cl - -chart_title "Dual Porosity, First-Order Exchange with Implicit Mixing Factors" - -axis_titles "Distance, in meters" "Millimoles per kilogram water" - -axis_scale x_axis 0 2 - -axis_scale y_axis 0 0.8 - -plot_concentration_vs x - -start - 10 GRAPH_X DIST - 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 - -end - END -------------------------------- -End of Run after 0.957 Seconds. -------------------------------- - diff --git a/examples_pc/ex13a.sel b/examples_pc/ex13a.sel deleted file mode 100644 index 09581374..00000000 --- a/examples_pc/ex13a.sel +++ /dev/null @@ -1,67 +0,0 @@ - soln dist_x Cl_mmol Na_mmol - 1 0.05 9.6495e-001 8.8504e-001 - 2 0.15 9.1812e-001 6.9360e-001 - 3 0.25 8.4451e-001 4.3288e-001 - 4 0.35 7.1652e-001 1.9734e-001 - 5 0.45 4.9952e-001 6.0705e-002 - 6 0.55 2.4048e-001 1.1785e-002 - 7 0.65 7.2812e-002 1.4039e-003 - 8 0.75 1.3132e-002 9.9324e-005 - 9 0.85 1.2882e-003 3.8318e-006 - 10 0.95 5.2940e-005 6.2140e-008 - 11 1.05 0.0000e+000 0.0000e+000 - 12 1.15 0.0000e+000 0.0000e+000 - 13 1.25 0.0000e+000 0.0000e+000 - 14 1.35 0.0000e+000 0.0000e+000 - 15 1.45 0.0000e+000 0.0000e+000 - 16 1.55 0.0000e+000 0.0000e+000 - 17 1.65 0.0000e+000 0.0000e+000 - 18 1.75 0.0000e+000 0.0000e+000 - 19 1.85 0.0000e+000 0.0000e+000 - 20 1.95 0.0000e+000 0.0000e+000 - 1 0.05 7.5889e-003 2.0250e-002 - 2 0.15 1.7993e-002 5.0943e-002 - 3 0.25 3.3135e-002 1.0209e-001 - 4 0.35 5.3591e-002 1.7480e-001 - 5 0.45 8.0158e-002 2.5484e-001 - 6 0.55 1.1396e-001 3.1308e-001 - 7 0.65 1.5767e-001 3.2277e-001 - 8 0.75 2.1666e-001 2.7968e-001 - 9 0.85 2.9573e-001 2.0468e-001 - 10 0.95 3.8769e-001 1.2726e-001 - 11 1.05 4.6467e-001 6.7581e-002 - 12 1.15 4.9243e-001 3.0745e-002 - 13 1.25 4.5811e-001 1.1988e-002 - 14 1.35 3.7620e-001 3.9981e-003 - 15 1.45 2.7323e-001 1.1366e-003 - 16 1.55 1.7416e-001 2.7440e-004 - 17 1.65 9.6074e-002 5.6038e-005 - 18 1.75 4.5211e-002 9.6477e-006 - 19 1.85 1.7934e-002 1.3954e-006 - 20 1.95 6.4869e-003 1.7678e-007 - 0 -99 1.0001e+000 1.0001e+000 - 1 -99 0.0000e+000 0.0000e+000 - 1 -99 0.0000e+000 0.0000e+000 - 1 -99 0.0000e+000 0.0000e+000 - 1 -99 0.0000e+000 0.0000e+000 - 1 0.05 0.0000e+000 0.0000e+000 - 2 0.15 0.0000e+000 0.0000e+000 - 3 0.25 0.0000e+000 0.0000e+000 - 4 0.35 0.0000e+000 0.0000e+000 - 5 0.45 0.0000e+000 0.0000e+000 - 6 0.55 0.0000e+000 0.0000e+000 - 7 0.65 0.0000e+000 0.0000e+000 - 8 0.75 0.0000e+000 0.0000e+000 - 9 0.85 0.0000e+000 0.0000e+000 - 10 0.95 0.0000e+000 0.0000e+000 - 11 1.05 0.0000e+000 0.0000e+000 - 12 1.15 0.0000e+000 0.0000e+000 - 13 1.25 0.0000e+000 0.0000e+000 - 14 1.35 0.0000e+000 0.0000e+000 - 15 1.45 0.0000e+000 0.0000e+000 - 16 1.55 0.0000e+000 0.0000e+000 - 17 1.65 0.0000e+000 0.0000e+000 - 18 1.75 0.0000e+000 0.0000e+000 - 19 1.85 0.0000e+000 0.0000e+000 - 20 1.95 0.0000e+000 0.0000e+000 - 0 -99 0.0000e+000 0.0000e+000 diff --git a/examples_pc/ex13ac.out b/examples_pc/ex13ac.out deleted file mode 100644 index b463ccfa..00000000 --- a/examples_pc/ex13ac.out +++ /dev/null @@ -1,847 +0,0 @@ - Input file: ..\examples\ex13ac - Output file: ex13ac.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 13A.--1 mmol/l NaCl/NO3 enters column with stagnant zones. - Implicit definition of first-order exchange model. - SOLUTION 0 # 1 mmol/l NaCl - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - Na 1.0 # Na has Retardation = 2 - Cl 1.0 # Cl has Retardation = 1, stagnant exchange - N(5) 1.0 # NO3 is conservative - END ------ -TITLE ------ - - Example 13A.--1 mmol/l NaCl/NO3 enters column with stagnant zones. - Implicit definition of first-order exchange model. - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 0. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.000e-003 1.000e-003 - N(5) 1.000e-003 1.000e-003 - Na 1.000e-003 1.000e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 13.622 Equilibrium with O2(g) - Specific Conductance (uS/cm, 25 oC) = 192 - Density (g/cm3) = 0.99712 - Volume (L) = 1.00302 - Activity of water = 1.000 - Ionic strength = 1.500e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.549e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.000e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33 - Iterations = 3 - Total H = 1.110124e+002 - Total O = 5.550973e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.057e-007 1.012e-007 -6.976 -6.995 -0.019 -4.10 - H+ 1.042e-007 1.000e-007 -6.982 -7.000 -0.018 0.00 - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -Cl 1.000e-003 - Cl- 1.000e-003 9.576e-004 -3.000 -3.019 -0.019 18.08 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 -N(5) 1.000e-003 - NO3- 1.000e-003 9.572e-004 -3.000 -3.019 -0.019 29.54 -Na 1.000e-003 - Na+ 1.000e-003 9.580e-004 -3.000 -3.019 -0.019 -1.38 - NaOH 9.693e-021 9.696e-021 -20.014 -20.013 0.000 (0) -O(0) 5.110e-004 - O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.29 -44.39 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -7.61 -6.04 1.57 NaCl - O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - SOLUTION 1-41 # Column with KNO3 - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - K 1.0 - N(5) 1.0 - EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX - K+ + X- = KX - log_k 0.0 - gamma 3.5 0.015 - EXCHANGE 1-41 - equilibrate 1 - X 1.e-3 - END -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - K 1.000e-003 1.000e-003 - N(5) 1.000e-003 1.000e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 13.622 Equilibrium with O2(g) - Specific Conductance (uS/cm, 25 oC) = 141 - Density (g/cm3) = 0.99711 - Volume (L) = 1.00301 - Activity of water = 1.000 - Ionic strength = 1.000e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.450e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.450e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 3 - Total H = 1.110124e+002 - Total O = 5.550973e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11 - H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 -K 1.000e-003 - K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01 -N(5) 1.000e-003 - NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53 -O(0) 5.111e-004 - O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.29 -44.39 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - -------------------------------------------------------- -Beginning of initial exchange-composition calculations. -------------------------------------------------------- - -Exchange 1. - -X 1.000e-003 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 1.000e-003 1.000e-003 1.000e+000 -0.016 - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using exchange 1. Exchange assemblage after simulation 2. - ------------------------------Exchange composition------------------------------ - -X 1.000e-003 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 1.000e-003 1.000e-003 1.000e+000 -0.016 - NH4X 5.034e-063 5.034e-063 5.034e-060 -0.016 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - K 1.000e-003 1.000e-003 - N 1.000e-003 1.000e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 13.622 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 141 - Density (g/cm3) = 0.99711 - Volume (L) = 1.00301 - Activity of water = 1.000 - Ionic strength = 1.000e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.450e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.450e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 5 - Total H = 1.110124e+002 - Total O = 5.550973e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11 - H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 -K 1.000e-003 - K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -62.898 -62.914 -0.016 17.96 - NH3 0.000e+000 0.000e+000 -65.158 -65.158 0.000 24.46 -N(0) 1.351e-019 - N2 6.757e-020 6.759e-020 -19.170 -19.170 0.000 29.29 -N(3) 2.120e-016 - NO2- 2.120e-016 2.045e-016 -15.674 -15.689 -0.016 24.97 -N(5) 1.000e-003 - NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53 -O(0) 5.111e-004 - O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.29 -44.39 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -15.99 -19.17 -3.18 N2 - NH3(g) -66.95 -65.16 1.80 NH3 - O2(g) -0.70 -3.59 -2.89 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - - PRINT - reset false - status false - TRANSPORT - cells 20 - shifts 5 - flow_direction forward - time_step 3600 - boundary_conditions flux flux - diffusion_coefficient 0.0 - lengths 0.1 - dispersivities 0.015 - stagnant 1 6.8e-6 0.3 0.1 - END -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. - SOLUTION 0 # Original solution with KNO3 reenters - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - K 1.0 - N(5) 1.0 - END - SELECTED_OUTPUT - file ex13a.sel - reset false - solution - distance true - USER_PUNCH - headings Cl_mmol Na_mmol - 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 - TRANSPORT - shifts 10 - punch_cells 1-20 - punch_frequency 10 - USER_GRAPH 1 Examples 13A and 13C - -headings 1st_Order Na Cl - -chart_title "Dual Porosity, First Order and Finite Difference Approximations" - -axis_titles "Distance, in meters" "Millimoles per kilogram water" - -axis_scale x_axis 0 2 - -axis_scale y_axis 0 0.8 - -plot_concentration_vs x - -start - 10 plot_xy -1, -1, line_width = 0, symbol_size = 0 - 20 plot_xy dist, TOT("Na")*1000, color = Red, symbol = Square - 30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Diamond, symbol_size = 7 - -end - END - PRINT - user_graph false - TITLE Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones. - 5 layer stagnant zone with finite differences. - SOLUTION 0 # 1 mmol/l NaCl - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - Na 1.0 # Na has Retardation = 2 - Cl 1.0 # Cl has Retardation = 1, stagnant exchange - N(5) 1.0 # NO3 is conservative - END - SOLUTION 1-121 - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - K 1.0 - N(5) 1.0 - EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX - K+ + X- = KX - log_k 0.0 - gamma 3.5 0.015 - EXCHANGE 1-121 - equilibrate 1 - X 1.e-3 - END - PRINT - reset false - MIX 1 - 1 0.90712 - 22 0.09288 - MIX 22 - 1 0.57098 - 22 0.21656 - 42 0.21246 - MIX 42 - 22 0.35027 - 42 0.45270 - 62 0.19703 - MIX 62 - 42 0.38368 - 62 0.44579 - 82 0.17053 - MIX 82 - 62 0.46286 - 82 0.42143 - 102 0.11571 - MIX 102 - 82 0.81000 - 102 0.19000 - MIX 2 - 2 0.90712 - 23 0.09288 - MIX 23 - 2 0.57098 - 23 0.21656 - 43 0.21246 - MIX 43 - 23 0.35027 - 43 0.45270 - 63 0.19703 - MIX 63 - 43 0.38368 - 63 0.44579 - 83 0.17053 - MIX 83 - 63 0.46286 - 83 0.42143 - 103 0.11571 - MIX 103 - 83 0.81000 - 103 0.19000 - MIX 3 - 3 0.90712 - 24 0.09288 - MIX 24 - 3 0.57098 - 24 0.21656 - 44 0.21246 - MIX 44 - 24 0.35027 - 44 0.45270 - 64 0.19703 - MIX 64 - 44 0.38368 - 64 0.44579 - 84 0.17053 - MIX 84 - 64 0.46286 - 84 0.42143 - 104 0.11571 - MIX 104 - 84 0.81000 - 104 0.19000 - MIX 4 - 4 0.90712 - 25 0.09288 - MIX 25 - 4 0.57098 - 25 0.21656 - 45 0.21246 - MIX 45 - 25 0.35027 - 45 0.45270 - 65 0.19703 - MIX 65 - 45 0.38368 - 65 0.44579 - 85 0.17053 - MIX 85 - 65 0.46286 - 85 0.42143 - 105 0.11571 - MIX 105 - 85 0.81000 - 105 0.19000 - MIX 5 - 5 0.90712 - 26 0.09288 - MIX 26 - 5 0.57098 - 26 0.21656 - 46 0.21246 - MIX 46 - 26 0.35027 - 46 0.45270 - 66 0.19703 - MIX 66 - 46 0.38368 - 66 0.44579 - 86 0.17053 - MIX 86 - 66 0.46286 - 86 0.42143 - 106 0.11571 - MIX 106 - 86 0.81000 - 106 0.19000 - MIX 6 - 6 0.90712 - 27 0.09288 - MIX 27 - 6 0.57098 - 27 0.21656 - 47 0.21246 - MIX 47 - 27 0.35027 - 47 0.45270 - 67 0.19703 - MIX 67 - 47 0.38368 - 67 0.44579 - 87 0.17053 - MIX 87 - 67 0.46286 - 87 0.42143 - 107 0.11571 - MIX 107 - 87 0.81000 - 107 0.19000 - MIX 7 - 7 0.90712 - 28 0.09288 - MIX 28 - 7 0.57098 - 28 0.21656 - 48 0.21246 - MIX 48 - 28 0.35027 - 48 0.45270 - 68 0.19703 - MIX 68 - 48 0.38368 - 68 0.44579 - 88 0.17053 - MIX 88 - 68 0.46286 - 88 0.42143 - 108 0.11571 - MIX 108 - 88 0.81000 - 108 0.19000 - MIX 8 - 8 0.90712 - 29 0.09288 - MIX 29 - 8 0.57098 - 29 0.21656 - 49 0.21246 - MIX 49 - 29 0.35027 - 49 0.45270 - 69 0.19703 - MIX 69 - 49 0.38368 - 69 0.44579 - 89 0.17053 - MIX 89 - 69 0.46286 - 89 0.42143 - 109 0.11571 - MIX 109 - 89 0.81000 - 109 0.19000 - MIX 9 - 9 0.90712 - 30 0.09288 - MIX 30 - 9 0.57098 - 30 0.21656 - 50 0.21246 - MIX 50 - 30 0.35027 - 50 0.45270 - 70 0.19703 - MIX 70 - 50 0.38368 - 70 0.44579 - 90 0.17053 - MIX 90 - 70 0.46286 - 90 0.42143 - 110 0.11571 - MIX 110 - 90 0.81000 - 110 0.19000 - MIX 10 - 10 0.90712 - 31 0.09288 - MIX 31 - 10 0.57098 - 31 0.21656 - 51 0.21246 - MIX 51 - 31 0.35027 - 51 0.45270 - 71 0.19703 - MIX 71 - 51 0.38368 - 71 0.44579 - 91 0.17053 - MIX 91 - 71 0.46286 - 91 0.42143 - 111 0.11571 - MIX 111 - 91 0.81000 - 111 0.19000 - MIX 11 - 11 0.90712 - 32 0.09288 - MIX 32 - 11 0.57098 - 32 0.21656 - 52 0.21246 - MIX 52 - 32 0.35027 - 52 0.45270 - 72 0.19703 - MIX 72 - 52 0.38368 - 72 0.44579 - 92 0.17053 - MIX 92 - 72 0.46286 - 92 0.42143 - 112 0.11571 - MIX 112 - 92 0.81000 - 112 0.19000 - MIX 12 - 12 0.90712 - 33 0.09288 - MIX 33 - 12 0.57098 - 33 0.21656 - 53 0.21246 - MIX 53 - 33 0.35027 - 53 0.45270 - 73 0.19703 - MIX 73 - 53 0.38368 - 73 0.44579 - 93 0.17053 - MIX 93 - 73 0.46286 - 93 0.42143 - 113 0.11571 - MIX 113 - 93 0.81000 - 113 0.19000 - MIX 13 - 13 0.90712 - 34 0.09288 - MIX 34 - 13 0.57098 - 34 0.21656 - 54 0.21246 - MIX 54 - 34 0.35027 - 54 0.45270 - 74 0.19703 - MIX 74 - 54 0.38368 - 74 0.44579 - 94 0.17053 - MIX 94 - 74 0.46286 - 94 0.42143 - 114 0.11571 - MIX 114 - 94 0.81000 - 114 0.19000 - MIX 14 - 14 0.90712 - 35 0.09288 - MIX 35 - 14 0.57098 - 35 0.21656 - 55 0.21246 - MIX 55 - 35 0.35027 - 55 0.45270 - 75 0.19703 - MIX 75 - 55 0.38368 - 75 0.44579 - 95 0.17053 - MIX 95 - 75 0.46286 - 95 0.42143 - 115 0.11571 - MIX 115 - 95 0.81000 - 115 0.19000 - MIX 15 - 15 0.90712 - 36 0.09288 - MIX 36 - 15 0.57098 - 36 0.21656 - 56 0.21246 - MIX 56 - 36 0.35027 - 56 0.45270 - 76 0.19703 - MIX 76 - 56 0.38368 - 76 0.44579 - 96 0.17053 - MIX 96 - 76 0.46286 - 96 0.42143 - 116 0.11571 - MIX 116 - 96 0.81000 - 116 0.19000 - MIX 16 - 16 0.90712 - 37 0.09288 - MIX 37 - 16 0.57098 - 37 0.21656 - 57 0.21246 - MIX 57 - 37 0.35027 - 57 0.45270 - 77 0.19703 - MIX 77 - 57 0.38368 - 77 0.44579 - 97 0.17053 - MIX 97 - 77 0.46286 - 97 0.42143 - 117 0.11571 - MIX 117 - 97 0.81000 - 117 0.19000 - MIX 17 - 17 0.90712 - 38 0.09288 - MIX 38 - 17 0.57098 - 38 0.21656 - 58 0.21246 - MIX 58 - 38 0.35027 - 58 0.45270 - 78 0.19703 - MIX 78 - 58 0.38368 - 78 0.44579 - 98 0.17053 - MIX 98 - 78 0.46286 - 98 0.42143 - 118 0.11571 - MIX 118 - 98 0.81000 - 118 0.19000 - MIX 18 - 18 0.90712 - 39 0.09288 - MIX 39 - 18 0.57098 - 39 0.21656 - 59 0.21246 - MIX 59 - 39 0.35027 - 59 0.45270 - 79 0.19703 - MIX 79 - 59 0.38368 - 79 0.44579 - 99 0.17053 - MIX 99 - 79 0.46286 - 99 0.42143 - 119 0.11571 - MIX 119 - 99 0.81000 - 119 0.19000 - MIX 19 - 19 0.90712 - 40 0.09288 - MIX 40 - 19 0.57098 - 40 0.21656 - 60 0.21246 - MIX 60 - 40 0.35027 - 60 0.45270 - 80 0.19703 - MIX 80 - 60 0.38368 - 80 0.44579 - 100 0.17053 - MIX 100 - 80 0.46286 - 100 0.42143 - 120 0.11571 - MIX 120 - 100 0.81000 - 120 0.19000 - MIX 20 - 20 0.90712 - 41 0.09288 - MIX 41 - 20 0.57098 - 41 0.21656 - 61 0.21246 - MIX 61 - 41 0.35027 - 61 0.45270 - 81 0.19703 - MIX 81 - 61 0.38368 - 81 0.44579 - 101 0.17053 - MIX 101 - 81 0.46286 - 101 0.42143 - 121 0.11571 - MIX 121 - 101 0.81000 - 121 0.19000 - TRANSPORT - cells 20 - shifts 5 - flow_direction forward - time_step 3600 - boundary_conditions flux flux - diffusion_coefficient 0.0 - lengths 0.1 - dispersivities 0.015 - stagnant 5 - END -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. - SOLUTION 0 # Original solution reenters - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - K 1.0 - N(5) 1.0 - END - PRINT - user_graph true - SELECTED_OUTPUT - file ex13c.sel - reset false - distance true - solution - USER_PUNCH - headings Cl_mmol Na_mmol - 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 - TRANSPORT - shifts 10 - punch_cells 1-20 - punch_frequency 10 - USER_GRAPH 1 - -headings Finite_Diff Na Cl - -start - 10 plot_xy -1, -1, line_width = 0, symbol_size = 0 - 20 plot_xy dist, TOT("Na")*1000, color = Red, symbol = Plus - 30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Plus - -end - END -------------------------------- -End of Run after 1.566 Seconds. -------------------------------- - diff --git a/examples_pc/ex13b.out b/examples_pc/ex13b.out deleted file mode 100644 index e8d1c53c..00000000 --- a/examples_pc/ex13b.out +++ /dev/null @@ -1,456 +0,0 @@ - Input file: ..\examples\ex13b - Output file: ex13b.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 13B.--1 mmol/l NaCl/NO3 enters column with stagnant zones. - Explicit definition of first-order exchange factors. - SOLUTION 0 # 1 mmol/l NaCl - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - Na 1.0 # Na has Retardation = 2 - Cl 1.0 # Cl has Retardation = 1, stagnant exchange - N(5) 1.0 # NO3 is conservative - END ------ -TITLE ------ - - Example 13B.--1 mmol/l NaCl/NO3 enters column with stagnant zones. - Explicit definition of first-order exchange factors. - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 0. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.000e-003 1.000e-003 - N(5) 1.000e-003 1.000e-003 - Na 1.000e-003 1.000e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 13.622 Equilibrium with O2(g) - Specific Conductance (uS/cm, 25 oC) = 192 - Density (g/cm3) = 0.99712 - Volume (L) = 1.00302 - Activity of water = 1.000 - Ionic strength = 1.500e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.549e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.000e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33 - Iterations = 3 - Total H = 1.110124e+002 - Total O = 5.550973e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.057e-007 1.012e-007 -6.976 -6.995 -0.019 -4.10 - H+ 1.042e-007 1.000e-007 -6.982 -7.000 -0.018 0.00 - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -Cl 1.000e-003 - Cl- 1.000e-003 9.576e-004 -3.000 -3.019 -0.019 18.08 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 -N(5) 1.000e-003 - NO3- 1.000e-003 9.572e-004 -3.000 -3.019 -0.019 29.54 -Na 1.000e-003 - Na+ 1.000e-003 9.580e-004 -3.000 -3.019 -0.019 -1.38 - NaOH 9.693e-021 9.696e-021 -20.014 -20.013 0.000 (0) -O(0) 5.110e-004 - O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.29 -44.39 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -7.61 -6.04 1.57 NaCl - O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - SOLUTION 1-41 # Column with KNO3 - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - K 1.0 - N(5) 1.0 - EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX - K+ + X- = KX - log_k 0.0 - gamma 3.5 0.015 - EXCHANGE 1-41 - equilibrate 1 - X 1.e-3 - END -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - K 1.000e-003 1.000e-003 - N(5) 1.000e-003 1.000e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 13.622 Equilibrium with O2(g) - Specific Conductance (uS/cm, 25 oC) = 141 - Density (g/cm3) = 0.99711 - Volume (L) = 1.00301 - Activity of water = 1.000 - Ionic strength = 1.000e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.450e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.450e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 3 - Total H = 1.110124e+002 - Total O = 5.550973e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11 - H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 -K 1.000e-003 - K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01 -N(5) 1.000e-003 - NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53 -O(0) 5.111e-004 - O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.29 -44.39 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - -------------------------------------------------------- -Beginning of initial exchange-composition calculations. -------------------------------------------------------- - -Exchange 1. - -X 1.000e-003 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 1.000e-003 1.000e-003 1.000e+000 -0.016 - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using exchange 1. Exchange assemblage after simulation 2. - ------------------------------Exchange composition------------------------------ - -X 1.000e-003 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 1.000e-003 1.000e-003 1.000e+000 -0.016 - NH4X 5.034e-063 5.034e-063 5.034e-060 -0.016 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - K 1.000e-003 1.000e-003 - N 1.000e-003 1.000e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 13.622 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 141 - Density (g/cm3) = 0.99711 - Volume (L) = 1.00301 - Activity of water = 1.000 - Ionic strength = 1.000e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.450e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.450e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 5 - Total H = 1.110124e+002 - Total O = 5.550973e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11 - H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 -K 1.000e-003 - K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -62.898 -62.914 -0.016 17.96 - NH3 0.000e+000 0.000e+000 -65.158 -65.158 0.000 24.46 -N(0) 1.351e-019 - N2 6.757e-020 6.759e-020 -19.170 -19.170 0.000 29.29 -N(3) 2.120e-016 - NO2- 2.120e-016 2.045e-016 -15.674 -15.689 -0.016 24.97 -N(5) 1.000e-003 - NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53 -O(0) 5.111e-004 - O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.29 -44.39 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -15.99 -19.17 -3.18 N2 - NH3(g) -66.95 -65.16 1.80 NH3 - O2(g) -0.70 -3.59 -2.89 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - - PRINT - reset false - status false - MIX 1 - 1 .93038 - 22 .06962 - MIX 2 - 2 .93038 - 23 .06962 - MIX 3 - 3 .93038 - 24 .06962 - MIX 4 - 4 .93038 - 25 .06962 - MIX 5 - 5 .93038 - 26 .06962 - MIX 6 - 6 .93038 - 27 .06962 - MIX 7 - 7 .93038 - 28 .06962 - MIX 8 - 8 .93038 - 29 .06962 - MIX 9 - 9 .93038 - 30 .06962 - MIX 10 - 10 .93038 - 31 .06962 - MIX 11 - 11 .93038 - 32 .06962 - MIX 12 - 12 .93038 - 33 .06962 - MIX 13 - 13 .93038 - 34 .06962 - MIX 14 - 14 .93038 - 35 .06962 - MIX 15 - 15 .93038 - 36 .06962 - MIX 16 - 16 .93038 - 37 .06962 - MIX 17 - 17 .93038 - 38 .06962 - MIX 18 - 18 .93038 - 39 .06962 - MIX 19 - 19 .93038 - 40 .06962 - MIX 20 - 20 .93038 - 41 .06962 - MIX 22 - 1 .20886 - 22 .79114 - MIX 23 - 2 .20886 - 23 .79114 - MIX 24 - 3 .20886 - 24 .79114 - MIX 25 - 4 .20886 - 25 .79114 - MIX 26 - 5 .20886 - 26 .79114 - MIX 27 - 6 .20886 - 27 .79114 - MIX 28 - 7 .20886 - 28 .79114 - MIX 29 - 8 .20886 - 29 .79114 - MIX 30 - 9 .20886 - 30 .79114 - MIX 31 - 10 .20886 - 31 .79114 - MIX 32 - 11 .20886 - 32 .79114 - MIX 33 - 12 .20886 - 33 .79114 - MIX 34 - 13 .20886 - 34 .79114 - MIX 35 - 14 .20886 - 35 .79114 - MIX 36 - 15 .20886 - 36 .79114 - MIX 37 - 16 .20886 - 37 .79114 - MIX 38 - 17 .20886 - 38 .79114 - MIX 39 - 18 .20886 - 39 .79114 - MIX 40 - 19 .20886 - 40 .79114 - MIX 41 - 20 .20886 - 41 .79114 - TRANSPORT - cells 20 - shifts 5 - flow_direction forward - time_step 3600 - boundary_conditions flux flux - diffusion_coefficient 0.0 - lengths 0.1 - dispersivities 0.015 - stagnant 1 - END -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. - SOLUTION 0 # Original solution reenters - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - K 1.0 - N(5) 1.0 - END - SELECTED_OUTPUT - file ex13b.sel - reset false - distance true - solution - USER_PUNCH - headings Cl_mmol Na_mmol - 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 - TRANSPORT - shifts 10 - punch_cells 1-20 - punch_frequency 10 - USER_GRAPH 1 Example 13B - -headings Distance Na Cl - -chart_title "Dual Porosity, First-Order Exchange with Explicit Mixing Factors" - -axis_titles "Distance, in meters" "Millimoles per kilogram water" - -axis_scale x_axis 0 2 - -axis_scale y_axis 0 0.8 - -plot_concentration_vs x - -start - 10 GRAPH_X DIST - 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 - -end - END -------------------------------- -End of Run after 0.963 Seconds. -------------------------------- - diff --git a/examples_pc/ex13b.sel b/examples_pc/ex13b.sel deleted file mode 100644 index cb2d8382..00000000 --- a/examples_pc/ex13b.sel +++ /dev/null @@ -1,41 +0,0 @@ - soln dist_x Cl_mmol Na_mmol - 1 0.05 9.6495e-001 8.8504e-001 - 2 0.15 9.1812e-001 6.9360e-001 - 3 0.25 8.4451e-001 4.3288e-001 - 4 0.35 7.1652e-001 1.9734e-001 - 5 0.45 4.9952e-001 6.0705e-002 - 6 0.55 2.4048e-001 1.1785e-002 - 7 0.65 7.2813e-002 1.4039e-003 - 8 0.75 1.3132e-002 9.9324e-005 - 9 0.85 1.2882e-003 3.8318e-006 - 10 0.95 5.2941e-005 6.2140e-008 - 11 1.05 0.0000e+000 0.0000e+000 - 12 1.15 0.0000e+000 0.0000e+000 - 13 1.25 0.0000e+000 0.0000e+000 - 14 1.35 0.0000e+000 0.0000e+000 - 15 1.45 0.0000e+000 0.0000e+000 - 16 1.55 0.0000e+000 0.0000e+000 - 17 1.65 0.0000e+000 0.0000e+000 - 18 1.75 0.0000e+000 0.0000e+000 - 19 1.85 0.0000e+000 0.0000e+000 - 20 1.95 0.0000e+000 0.0000e+000 - 1 0.05 7.5889e-003 2.0249e-002 - 2 0.15 1.7993e-002 5.0943e-002 - 3 0.25 3.3135e-002 1.0209e-001 - 4 0.35 5.3590e-002 1.7480e-001 - 5 0.45 8.0158e-002 2.5484e-001 - 6 0.55 1.1395e-001 3.1308e-001 - 7 0.65 1.5766e-001 3.2277e-001 - 8 0.75 2.1666e-001 2.7969e-001 - 9 0.85 2.9573e-001 2.0468e-001 - 10 0.95 3.8768e-001 1.2727e-001 - 11 1.05 4.6467e-001 6.7581e-002 - 12 1.15 4.9243e-001 3.0745e-002 - 13 1.25 4.5811e-001 1.1988e-002 - 14 1.35 3.7620e-001 3.9981e-003 - 15 1.45 2.7323e-001 1.1366e-003 - 16 1.55 1.7416e-001 2.7440e-004 - 17 1.65 9.6075e-002 5.6039e-005 - 18 1.75 4.5211e-002 9.6477e-006 - 19 1.85 1.7934e-002 1.3954e-006 - 20 1.95 6.4870e-003 1.7678e-007 diff --git a/examples_pc/ex13c.out b/examples_pc/ex13c.out deleted file mode 100644 index 5b29794e..00000000 --- a/examples_pc/ex13c.out +++ /dev/null @@ -1,776 +0,0 @@ - Input file: ..\examples\ex13c - Output file: ex13c.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones. - 5 layer stagnant zone with finite differences. - SOLUTION 0 # 1 mmol/l NaCl - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - Na 1.0 # Na has Retardation = 2 - Cl 1.0 # Cl has Retardation = 1, stagnant exchange - N(5) 1.0 # NO3 is conservative - END ------ -TITLE ------ - - Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones. - 5 layer stagnant zone with finite differences. - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 0. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.000e-003 1.000e-003 - N(5) 1.000e-003 1.000e-003 - Na 1.000e-003 1.000e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 13.622 Equilibrium with O2(g) - Specific Conductance (uS/cm, 25 oC) = 192 - Density (g/cm3) = 0.99712 - Volume (L) = 1.00302 - Activity of water = 1.000 - Ionic strength = 1.500e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.549e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.000e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33 - Iterations = 3 - Total H = 1.110124e+002 - Total O = 5.550973e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.057e-007 1.012e-007 -6.976 -6.995 -0.019 -4.10 - H+ 1.042e-007 1.000e-007 -6.982 -7.000 -0.018 0.00 - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -Cl 1.000e-003 - Cl- 1.000e-003 9.576e-004 -3.000 -3.019 -0.019 18.08 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 -N(5) 1.000e-003 - NO3- 1.000e-003 9.572e-004 -3.000 -3.019 -0.019 29.54 -Na 1.000e-003 - Na+ 1.000e-003 9.580e-004 -3.000 -3.019 -0.019 -1.38 - NaOH 9.693e-021 9.696e-021 -20.014 -20.013 0.000 (0) -O(0) 5.110e-004 - O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.29 -44.39 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -7.61 -6.04 1.57 NaCl - O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - SOLUTION 1-121 - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - K 1.0 - N(5) 1.0 - EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX - K+ + X- = KX - log_k 0.0 - gamma 3.5 0.015 - EXCHANGE 1-121 - equilibrate 1 - X 1.e-3 - END -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - K 1.000e-003 1.000e-003 - N(5) 1.000e-003 1.000e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 13.622 Equilibrium with O2(g) - Specific Conductance (uS/cm, 25 oC) = 141 - Density (g/cm3) = 0.99711 - Volume (L) = 1.00301 - Activity of water = 1.000 - Ionic strength = 1.000e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.450e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.450e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 3 - Total H = 1.110124e+002 - Total O = 5.550973e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11 - H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 -K 1.000e-003 - K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01 -N(5) 1.000e-003 - NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53 -O(0) 5.111e-004 - O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.29 -44.39 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - -------------------------------------------------------- -Beginning of initial exchange-composition calculations. -------------------------------------------------------- - -Exchange 1. - -X 1.000e-003 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 1.000e-003 1.000e-003 1.000e+000 -0.016 - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using exchange 1. Exchange assemblage after simulation 2. - ------------------------------Exchange composition------------------------------ - -X 1.000e-003 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 1.000e-003 1.000e-003 1.000e+000 -0.016 - NH4X 5.034e-063 5.034e-063 5.034e-060 -0.016 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - K 1.000e-003 1.000e-003 - N 1.000e-003 1.000e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 13.622 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 141 - Density (g/cm3) = 0.99711 - Volume (L) = 1.00301 - Activity of water = 1.000 - Ionic strength = 1.000e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.450e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.450e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 5 - Total H = 1.110124e+002 - Total O = 5.550973e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11 - H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 -K 1.000e-003 - K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -62.898 -62.914 -0.016 17.96 - NH3 0.000e+000 0.000e+000 -65.158 -65.158 0.000 24.46 -N(0) 1.351e-019 - N2 6.757e-020 6.759e-020 -19.170 -19.170 0.000 29.29 -N(3) 2.120e-016 - NO2- 2.120e-016 2.045e-016 -15.674 -15.689 -0.016 24.97 -N(5) 1.000e-003 - NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53 -O(0) 5.111e-004 - O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.29 -44.39 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -15.99 -19.17 -3.18 N2 - NH3(g) -66.95 -65.16 1.80 NH3 - O2(g) -0.70 -3.59 -2.89 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - - PRINT - reset false - status false - MIX 1 - 1 0.90712 - 22 0.09288 - MIX 22 - 1 0.57098 - 22 0.21656 - 42 0.21246 - MIX 42 - 22 0.35027 - 42 0.45270 - 62 0.19703 - MIX 62 - 42 0.38368 - 62 0.44579 - 82 0.17053 - MIX 82 - 62 0.46286 - 82 0.42143 - 102 0.11571 - MIX 102 - 82 0.81000 - 102 0.19000 - MIX 2 - 2 0.90712 - 23 0.09288 - MIX 23 - 2 0.57098 - 23 0.21656 - 43 0.21246 - MIX 43 - 23 0.35027 - 43 0.45270 - 63 0.19703 - MIX 63 - 43 0.38368 - 63 0.44579 - 83 0.17053 - MIX 83 - 63 0.46286 - 83 0.42143 - 103 0.11571 - MIX 103 - 83 0.81000 - 103 0.19000 - MIX 3 - 3 0.90712 - 24 0.09288 - MIX 24 - 3 0.57098 - 24 0.21656 - 44 0.21246 - MIX 44 - 24 0.35027 - 44 0.45270 - 64 0.19703 - MIX 64 - 44 0.38368 - 64 0.44579 - 84 0.17053 - MIX 84 - 64 0.46286 - 84 0.42143 - 104 0.11571 - MIX 104 - 84 0.81000 - 104 0.19000 - MIX 4 - 4 0.90712 - 25 0.09288 - MIX 25 - 4 0.57098 - 25 0.21656 - 45 0.21246 - MIX 45 - 25 0.35027 - 45 0.45270 - 65 0.19703 - MIX 65 - 45 0.38368 - 65 0.44579 - 85 0.17053 - MIX 85 - 65 0.46286 - 85 0.42143 - 105 0.11571 - MIX 105 - 85 0.81000 - 105 0.19000 - MIX 5 - 5 0.90712 - 26 0.09288 - MIX 26 - 5 0.57098 - 26 0.21656 - 46 0.21246 - MIX 46 - 26 0.35027 - 46 0.45270 - 66 0.19703 - MIX 66 - 46 0.38368 - 66 0.44579 - 86 0.17053 - MIX 86 - 66 0.46286 - 86 0.42143 - 106 0.11571 - MIX 106 - 86 0.81000 - 106 0.19000 - MIX 6 - 6 0.90712 - 27 0.09288 - MIX 27 - 6 0.57098 - 27 0.21656 - 47 0.21246 - MIX 47 - 27 0.35027 - 47 0.45270 - 67 0.19703 - MIX 67 - 47 0.38368 - 67 0.44579 - 87 0.17053 - MIX 87 - 67 0.46286 - 87 0.42143 - 107 0.11571 - MIX 107 - 87 0.81000 - 107 0.19000 - MIX 7 - 7 0.90712 - 28 0.09288 - MIX 28 - 7 0.57098 - 28 0.21656 - 48 0.21246 - MIX 48 - 28 0.35027 - 48 0.45270 - 68 0.19703 - MIX 68 - 48 0.38368 - 68 0.44579 - 88 0.17053 - MIX 88 - 68 0.46286 - 88 0.42143 - 108 0.11571 - MIX 108 - 88 0.81000 - 108 0.19000 - MIX 8 - 8 0.90712 - 29 0.09288 - MIX 29 - 8 0.57098 - 29 0.21656 - 49 0.21246 - MIX 49 - 29 0.35027 - 49 0.45270 - 69 0.19703 - MIX 69 - 49 0.38368 - 69 0.44579 - 89 0.17053 - MIX 89 - 69 0.46286 - 89 0.42143 - 109 0.11571 - MIX 109 - 89 0.81000 - 109 0.19000 - MIX 9 - 9 0.90712 - 30 0.09288 - MIX 30 - 9 0.57098 - 30 0.21656 - 50 0.21246 - MIX 50 - 30 0.35027 - 50 0.45270 - 70 0.19703 - MIX 70 - 50 0.38368 - 70 0.44579 - 90 0.17053 - MIX 90 - 70 0.46286 - 90 0.42143 - 110 0.11571 - MIX 110 - 90 0.81000 - 110 0.19000 - MIX 10 - 10 0.90712 - 31 0.09288 - MIX 31 - 10 0.57098 - 31 0.21656 - 51 0.21246 - MIX 51 - 31 0.35027 - 51 0.45270 - 71 0.19703 - MIX 71 - 51 0.38368 - 71 0.44579 - 91 0.17053 - MIX 91 - 71 0.46286 - 91 0.42143 - 111 0.11571 - MIX 111 - 91 0.81000 - 111 0.19000 - MIX 11 - 11 0.90712 - 32 0.09288 - MIX 32 - 11 0.57098 - 32 0.21656 - 52 0.21246 - MIX 52 - 32 0.35027 - 52 0.45270 - 72 0.19703 - MIX 72 - 52 0.38368 - 72 0.44579 - 92 0.17053 - MIX 92 - 72 0.46286 - 92 0.42143 - 112 0.11571 - MIX 112 - 92 0.81000 - 112 0.19000 - MIX 12 - 12 0.90712 - 33 0.09288 - MIX 33 - 12 0.57098 - 33 0.21656 - 53 0.21246 - MIX 53 - 33 0.35027 - 53 0.45270 - 73 0.19703 - MIX 73 - 53 0.38368 - 73 0.44579 - 93 0.17053 - MIX 93 - 73 0.46286 - 93 0.42143 - 113 0.11571 - MIX 113 - 93 0.81000 - 113 0.19000 - MIX 13 - 13 0.90712 - 34 0.09288 - MIX 34 - 13 0.57098 - 34 0.21656 - 54 0.21246 - MIX 54 - 34 0.35027 - 54 0.45270 - 74 0.19703 - MIX 74 - 54 0.38368 - 74 0.44579 - 94 0.17053 - MIX 94 - 74 0.46286 - 94 0.42143 - 114 0.11571 - MIX 114 - 94 0.81000 - 114 0.19000 - MIX 14 - 14 0.90712 - 35 0.09288 - MIX 35 - 14 0.57098 - 35 0.21656 - 55 0.21246 - MIX 55 - 35 0.35027 - 55 0.45270 - 75 0.19703 - MIX 75 - 55 0.38368 - 75 0.44579 - 95 0.17053 - MIX 95 - 75 0.46286 - 95 0.42143 - 115 0.11571 - MIX 115 - 95 0.81000 - 115 0.19000 - MIX 15 - 15 0.90712 - 36 0.09288 - MIX 36 - 15 0.57098 - 36 0.21656 - 56 0.21246 - MIX 56 - 36 0.35027 - 56 0.45270 - 76 0.19703 - MIX 76 - 56 0.38368 - 76 0.44579 - 96 0.17053 - MIX 96 - 76 0.46286 - 96 0.42143 - 116 0.11571 - MIX 116 - 96 0.81000 - 116 0.19000 - MIX 16 - 16 0.90712 - 37 0.09288 - MIX 37 - 16 0.57098 - 37 0.21656 - 57 0.21246 - MIX 57 - 37 0.35027 - 57 0.45270 - 77 0.19703 - MIX 77 - 57 0.38368 - 77 0.44579 - 97 0.17053 - MIX 97 - 77 0.46286 - 97 0.42143 - 117 0.11571 - MIX 117 - 97 0.81000 - 117 0.19000 - MIX 17 - 17 0.90712 - 38 0.09288 - MIX 38 - 17 0.57098 - 38 0.21656 - 58 0.21246 - MIX 58 - 38 0.35027 - 58 0.45270 - 78 0.19703 - MIX 78 - 58 0.38368 - 78 0.44579 - 98 0.17053 - MIX 98 - 78 0.46286 - 98 0.42143 - 118 0.11571 - MIX 118 - 98 0.81000 - 118 0.19000 - MIX 18 - 18 0.90712 - 39 0.09288 - MIX 39 - 18 0.57098 - 39 0.21656 - 59 0.21246 - MIX 59 - 39 0.35027 - 59 0.45270 - 79 0.19703 - MIX 79 - 59 0.38368 - 79 0.44579 - 99 0.17053 - MIX 99 - 79 0.46286 - 99 0.42143 - 119 0.11571 - MIX 119 - 99 0.81000 - 119 0.19000 - MIX 19 - 19 0.90712 - 40 0.09288 - MIX 40 - 19 0.57098 - 40 0.21656 - 60 0.21246 - MIX 60 - 40 0.35027 - 60 0.45270 - 80 0.19703 - MIX 80 - 60 0.38368 - 80 0.44579 - 100 0.17053 - MIX 100 - 80 0.46286 - 100 0.42143 - 120 0.11571 - MIX 120 - 100 0.81000 - 120 0.19000 - MIX 20 - 20 0.90712 - 41 0.09288 - MIX 41 - 20 0.57098 - 41 0.21656 - 61 0.21246 - MIX 61 - 41 0.35027 - 61 0.45270 - 81 0.19703 - MIX 81 - 61 0.38368 - 81 0.44579 - 101 0.17053 - MIX 101 - 81 0.46286 - 101 0.42143 - 121 0.11571 - MIX 121 - 101 0.81000 - 121 0.19000 - TRANSPORT - cells 20 - shifts 5 - flow_direction forward - time_step 3600 - boundary_conditions flux flux - diffusion_coefficient 0.0 - lengths 0.1 - dispersivities 0.015 - stagnant 5 - END -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. - SOLUTION 0 # Original solution reenters - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - K 1.0 - N(5) 1.0 - END - SELECTED_OUTPUT - file ex13c.sel - reset false - distance true - solution - USER_PUNCH - headings Cl_mmol Na_mmol - 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 - TRANSPORT - shifts 10 - punch_cells 1-20 - punch_frequency 10 - USER_GRAPH 1 Example 13C - -headings Distance Na Cl - -chart_title "Dual Porosity, Finite-Difference Approximation" - -axis_titles "Distance, in meters" "Millimoles per kilogram water" - -axis_scale x_axis 0 2 - -axis_scale y_axis 0 0.8 - -plot_concentration_vs x - -start - 10 GRAPH_X DIST - 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 - -end - END -------------------------------- -End of Run after 1.281 Seconds. -------------------------------- - diff --git a/examples_pc/ex13c.sel b/examples_pc/ex13c.sel deleted file mode 100644 index 71fadcdd..00000000 --- a/examples_pc/ex13c.sel +++ /dev/null @@ -1,41 +0,0 @@ - soln dist_x Cl_mmol Na_mmol - 1 0.05 9.7683e-001 8.8829e-001 - 2 0.15 9.4255e-001 6.9066e-001 - 3 0.25 8.7253e-001 4.2503e-001 - 4 0.35 7.2600e-001 1.9091e-001 - 5 0.45 4.8246e-001 5.8021e-002 - 6 0.55 2.2239e-001 1.1177e-002 - 7 0.65 6.5489e-002 1.3256e-003 - 8 0.75 1.1639e-002 9.3569e-005 - 9 0.85 1.1350e-003 3.6065e-006 - 10 0.95 4.6646e-005 5.8485e-008 - 11 1.05 0.0000e+000 0.0000e+000 - 12 1.15 0.0000e+000 0.0000e+000 - 13 1.25 0.0000e+000 0.0000e+000 - 14 1.35 0.0000e+000 0.0000e+000 - 15 1.45 0.0000e+000 0.0000e+000 - 16 1.55 0.0000e+000 0.0000e+000 - 17 1.65 0.0000e+000 0.0000e+000 - 18 1.75 0.0000e+000 0.0000e+000 - 19 1.85 0.0000e+000 0.0000e+000 - 20 1.95 0.0000e+000 0.0000e+000 - 1 0.05 4.7101e-003 1.6916e-002 - 2 0.15 1.0234e-002 4.9729e-002 - 3 0.25 1.8109e-002 1.0883e-001 - 4 0.35 2.9565e-002 1.9194e-001 - 5 0.45 4.7408e-002 2.7841e-001 - 6 0.55 7.7191e-002 3.3492e-001 - 7 0.65 1.2832e-001 3.3632e-001 - 8 0.75 2.1109e-001 2.8375e-001 - 9 0.85 3.2572e-001 2.0251e-001 - 10 0.95 4.4908e-001 1.2304e-001 - 11 1.05 5.3819e-001 6.3977e-002 - 12 1.15 5.5716e-001 2.8554e-002 - 13 1.25 5.0158e-001 1.0943e-002 - 14 1.35 3.9581e-001 3.5935e-003 - 15 1.45 2.7424e-001 1.0078e-003 - 16 1.55 1.6586e-001 2.4047e-004 - 17 1.65 8.6688e-002 4.8621e-005 - 18 1.75 3.8743e-002 8.3007e-006 - 19 1.85 1.4669e-002 1.1922e-006 - 20 1.95 5.0940e-003 1.5016e-007 diff --git a/examples_pc/ex14.out b/examples_pc/ex14.out deleted file mode 100644 index 55dca2bb..00000000 --- a/examples_pc/ex14.out +++ /dev/null @@ -1,1060 +0,0 @@ - Input file: ..\examples\ex14 - Output file: ex14.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 14.--Transport with equilibrium_phases, exchange, and surface reactions - SURFACE_MASTER_SPECIES - Surf SurfOH - SURFACE_SPECIES - SurfOH = SurfOH - log_k 0.0 - SurfOH + H+ = SurfOH2+ - log_k 7.29 - SurfOH = SurfO- + H+ - log_k -8.93 - SurfOH + AsO4-3 + 3H+ = SurfH2AsO4 + H2O - log_k 29.31 - SurfOH + AsO4-3 + 2H+ = SurfHAsO4- + H2O - log_k 23.51 - SurfOH + AsO4-3 = SurfOHAsO4-3 - log_k 10.58 - SOLUTION_MASTER_SPECIES - As H3AsO4 -1.0 74.9216 74.9216 - SOLUTION_SPECIES - H3AsO4 = H3AsO4 - log_k 0.0 - H3AsO4 = AsO4-3 + 3H+ - log_k -20.7 - H+ + AsO4-3 = HAsO4-2 - log_k 11.50 - 2H+ + AsO4-3 = H2AsO4- - log_k 18.46 - SOLUTION 1 Brine - pH 5.713 - pe 4.0 O2(g) -0.7 - temp 25. - units mol/kgw - Ca .4655 - Mg .1609 - Na 5.402 - Cl 6.642 charge - C .00396 - S .004725 - As .025 umol/kgw - END ------ -TITLE ------ - - Example 14.--Transport with equilibrium_phases, exchange, and surface reactions - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. Brine - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - As 2.500e-008 2.500e-008 - C 3.960e-003 3.960e-003 - Ca 4.655e-001 4.655e-001 - Cl 6.642e+000 6.642e+000 Charge balance - Mg 1.609e-001 1.609e-001 - Na 5.402e+000 5.402e+000 - S 4.725e-003 4.725e-003 - -----------------------------Description of solution---------------------------- - - pH = 5.713 - pe = 14.962 Equilibrium with O2(g) - Specific Conductance (uS/cm, 25 oC) = 485621 - Density (g/cm3) = 1.21497 - Volume (L) = 1.13864 - Activity of water = 0.785 - Ionic strength = 7.268e+000 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 3.842e-003 - Total CO2 (mol/kg) = 3.960e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.921e-013 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 11 - Total H = 1.110163e+002 - Total O = 5.553698e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 2.756e-006 1.936e-006 -5.560 -5.713 -0.153 0.00 - OH- 8.878e-009 4.101e-009 -8.052 -8.387 -0.335 6.33 - H2O 5.551e+001 7.846e-001 1.744 -0.105 0.000 18.07 -As 2.500e-008 - H2AsO4- 2.498e-008 1.373e-007 -7.602 -6.862 0.740 (0) - H3AsO4 8.667e-012 4.621e-011 -11.062 -10.335 0.727 (0) - HAsO4-2 8.521e-012 7.775e-009 -11.070 -8.109 2.960 (0) - AsO4-3 2.775e-021 1.270e-014 -20.557 -13.896 6.661 (0) -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -144.725 -143.999 0.727 32.22 -C(4) 3.960e-003 - CaHCO3+ 1.691e-003 1.024e-003 -2.772 -2.990 -0.218 10.08 - MgHCO3+ 1.385e-003 6.898e-004 -2.859 -3.161 -0.303 6.01 - NaHCO3 5.704e-004 3.041e-003 -3.244 -2.517 0.727 19.41 - HCO3- 1.953e-004 1.129e-004 -3.709 -3.947 -0.238 54.45 - CO2 1.175e-004 6.266e-004 -3.930 -3.203 0.727 30.26 - CaCO3 6.125e-007 3.265e-006 -6.213 -5.486 0.727 -14.60 - MgCO3 2.556e-007 1.363e-006 -6.592 -5.866 0.727 -17.09 - NaCO3- 2.264e-007 1.310e-007 -6.645 -6.883 -0.238 20.09 - CO3-2 2.444e-008 2.735e-009 -7.612 -8.563 -0.951 17.09 -Ca 4.655e-001 - Ca+2 4.631e-001 7.107e-001 -0.334 -0.148 0.186 -13.79 - CaHCO3+ 1.691e-003 1.024e-003 -2.772 -2.990 -0.218 10.08 - CaSO4 7.014e-004 3.739e-003 -3.154 -2.427 0.727 7.50 - CaCO3 6.125e-007 3.265e-006 -6.213 -5.486 0.727 -14.60 - CaOH+ 8.695e-009 4.779e-008 -8.061 -7.321 0.740 (0) - CaHSO4+ 8.659e-009 4.759e-008 -8.063 -7.322 0.740 (0) -Cl 6.642e+000 - Cl- 6.642e+000 4.165e+000 0.822 0.620 -0.203 20.27 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -45.226 -44.499 0.727 28.61 -Mg 1.609e-001 - Mg+2 1.588e-001 5.221e-001 -0.799 -0.282 0.517 -17.22 - MgHCO3+ 1.385e-003 6.898e-004 -2.859 -3.161 -0.303 6.01 - MgSO4 6.792e-004 3.621e-003 -3.168 -2.441 0.727 5.84 - MgOH+ 1.227e-006 7.680e-007 -5.911 -6.115 -0.204 (0) - MgCO3 2.556e-007 1.363e-006 -6.592 -5.866 0.727 -17.09 -Na 5.402e+000 - Na+ 5.399e+000 1.072e+001 0.732 1.030 0.298 1.77 - NaSO4- 2.749e-003 1.590e-003 -2.561 -2.799 -0.238 42.57 - NaHCO3 5.704e-004 3.041e-003 -3.244 -2.517 0.727 19.41 - NaCO3- 2.264e-007 1.310e-007 -6.645 -6.883 -0.238 20.09 - NaOH 8.247e-019 4.397e-018 -18.084 -17.357 0.727 (0) -O(0) 9.589e-005 - O2 4.794e-005 2.556e-004 -4.319 -3.592 0.727 30.40 -S(-2) 0.000e+000 - H2S 0.000e+000 0.000e+000 -141.065 -140.338 0.727 37.16 - HS- 0.000e+000 0.000e+000 -141.232 -141.567 -0.335 23.12 - S-2 0.000e+000 0.000e+000 -147.759 -148.772 -1.013 (0) -S(6) 4.725e-003 - NaSO4- 2.749e-003 1.590e-003 -2.561 -2.799 -0.238 42.57 - CaSO4 7.014e-004 3.739e-003 -3.154 -2.427 0.727 7.50 - MgSO4 6.792e-004 3.621e-003 -3.168 -2.441 0.727 5.84 - SO4-2 5.958e-004 2.959e-005 -3.225 -4.529 -1.304 24.07 - CaHSO4+ 8.659e-009 4.759e-008 -8.063 -7.322 0.740 (0) - HSO4- 1.013e-009 5.570e-009 -8.994 -8.254 0.740 42.16 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.40 -4.68 -4.28 CaSO4 - Aragonite -0.38 -8.71 -8.34 CaCO3 - Calcite -0.23 -8.71 -8.48 CaCO3 - CH4(g) -141.16 -144.00 -2.84 CH4 - CO2(g) -1.74 -3.20 -1.46 CO2 - Dolomite -0.47 -17.56 -17.09 CaMg(CO3)2 - Gypsum -0.31 -4.89 -4.58 CaSO4:2H2O - H2(g) -41.40 -44.50 -3.10 H2 - H2O(g) -1.61 -0.11 1.50 H2O - H2S(g) -139.29 -147.28 -7.99 H2S - Halite 0.08 1.65 1.57 NaCl - O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. - Sulfur -103.87 -98.99 4.88 S - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - USE solution 1 - EQUILIBRIUM_PHASES 1 - Dolomite 0.0 1.6 - Calcite 0.0 0.1 - SAVE solution 1 - SELECTED_OUTPUT - file ex14.sel - reset false - step - USER_PUNCH - heading m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs - 10 PUNCH TOT("Ca"), TOT("Mg"), TOT("Na"), TOT("As")*1e6, -LA("H+"), SURF("As", "Surf")*1000 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Brine -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Calcite 0.00 -8.48 -8.48 1.000e-001 1.020e-001 1.984e-003 -Dolomite -0.00 -17.09 -17.09 1.600e+000 1.599e+000 -1.016e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - As 2.500e-008 2.500e-008 - C 4.008e-003 4.008e-003 - Ca 4.645e-001 4.645e-001 - Cl 6.642e+000 6.642e+000 - Mg 1.619e-001 1.619e-001 - Na 5.402e+000 5.402e+000 - S 4.725e-003 4.725e-003 - -----------------------------Description of solution---------------------------- - - pH = 5.936 Charge balance - pe = 14.739 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 485604 - Density (g/cm3) = 1.21496 - Volume (L) = 1.13864 - Activity of water = 0.785 - Ionic strength = 7.268e+000 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 3.939e-003 - Total CO2 (mol/kg) = 4.008e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.917e-013 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 5 - Total H = 1.110163e+002 - Total O = 5.553712e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.651e-006 1.160e-006 -5.782 -5.936 -0.153 0.00 - OH- 1.482e-008 6.848e-009 -7.829 -8.164 -0.335 6.33 - H2O 5.551e+001 7.846e-001 1.744 -0.105 0.000 18.07 -As 2.500e-008 - H2AsO4- 2.498e-008 1.373e-007 -7.602 -6.862 0.740 (0) - HAsO4-2 1.423e-011 1.298e-008 -10.847 -7.887 2.960 (0) - H3AsO4 5.190e-012 2.767e-011 -11.285 -10.558 0.727 (0) - AsO4-3 7.735e-021 3.540e-014 -20.112 -13.451 6.660 (0) -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -144.938 -144.211 0.727 32.22 -C(4) 4.008e-003 - CaHCO3+ 1.726e-003 1.045e-003 -2.763 -2.981 -0.218 10.08 - MgHCO3+ 1.425e-003 7.100e-004 -2.846 -3.149 -0.303 6.01 - NaHCO3 5.835e-004 3.111e-003 -3.234 -2.507 0.727 19.41 - HCO3- 1.997e-004 1.155e-004 -3.700 -3.937 -0.238 54.45 - CO2 7.201e-005 3.839e-004 -4.143 -3.416 0.727 30.26 - CaCO3 1.044e-006 5.565e-006 -5.981 -5.255 0.727 -14.60 - MgCO3 4.392e-007 2.341e-006 -6.357 -5.631 0.727 -17.09 - NaCO3- 3.868e-007 2.237e-007 -6.413 -6.650 -0.238 20.09 - CO3-2 4.175e-008 4.671e-009 -7.379 -8.331 -0.951 17.09 -Ca 4.645e-001 - Ca+2 4.621e-001 7.091e-001 -0.335 -0.149 0.186 -13.79 - CaHCO3+ 1.726e-003 1.045e-003 -2.763 -2.981 -0.218 10.08 - CaSO4 6.995e-004 3.729e-003 -3.155 -2.428 0.727 7.50 - CaCO3 1.044e-006 5.565e-006 -5.981 -5.255 0.727 -14.60 - CaOH+ 1.449e-008 7.962e-008 -7.839 -7.099 0.740 (0) - CaHSO4+ 5.172e-009 2.842e-008 -8.286 -7.546 0.740 (0) -Cl 6.642e+000 - Cl- 6.642e+000 4.165e+000 0.822 0.620 -0.203 20.27 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -45.226 -44.499 0.727 28.61 -Mg 1.619e-001 - Mg+2 1.598e-001 5.253e-001 -0.796 -0.280 0.517 -17.22 - MgHCO3+ 1.425e-003 7.100e-004 -2.846 -3.149 -0.303 6.01 - MgSO4 6.830e-004 3.641e-003 -3.166 -2.439 0.727 5.84 - MgOH+ 2.062e-006 1.290e-006 -5.686 -5.889 -0.204 (0) - MgCO3 4.392e-007 2.341e-006 -6.357 -5.631 0.727 -17.09 -Na 5.402e+000 - Na+ 5.399e+000 1.072e+001 0.732 1.030 0.298 1.77 - NaSO4- 2.747e-003 1.589e-003 -2.561 -2.799 -0.238 42.57 - NaHCO3 5.835e-004 3.111e-003 -3.234 -2.507 0.727 19.41 - NaCO3- 3.868e-007 2.237e-007 -6.413 -6.650 -0.238 20.09 - NaOH 1.377e-018 7.341e-018 -17.861 -17.134 0.727 (0) -O(0) 9.589e-005 - O2 4.794e-005 2.556e-004 -4.319 -3.592 0.727 30.40 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -141.455 -141.790 -0.335 23.12 - H2S 0.000e+000 0.000e+000 -141.511 -140.784 0.727 37.16 - S-2 0.000e+000 0.000e+000 -147.759 -148.772 -1.013 (0) -S(6) 4.725e-003 - NaSO4- 2.747e-003 1.589e-003 -2.561 -2.799 -0.238 42.57 - CaSO4 6.995e-004 3.729e-003 -3.155 -2.428 0.727 7.50 - MgSO4 6.830e-004 3.641e-003 -3.166 -2.439 0.727 5.84 - SO4-2 5.955e-004 2.957e-005 -3.225 -4.529 -1.304 24.07 - CaHSO4+ 5.172e-009 2.842e-008 -8.286 -7.546 0.740 (0) - HSO4- 6.066e-010 3.334e-009 -9.217 -8.477 0.740 42.16 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.40 -4.68 -4.28 CaSO4 - Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -141.37 -144.21 -2.84 CH4 - CO2(g) -1.96 -3.42 -1.46 CO2 - Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2 - Gypsum -0.31 -4.89 -4.58 CaSO4:2H2O - H2(g) -41.40 -44.50 -3.10 H2 - H2O(g) -1.61 -0.11 1.50 H2O - H2S(g) -139.73 -147.73 -7.99 H2S - Halite 0.08 1.65 1.57 NaCl - O2(g) -0.70 -3.59 -2.89 O2 - Sulfur -104.32 -99.43 4.88 S - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - - PRINT - selected_output false - EXCHANGE 1 - equilibrate with solution 1 - X 1.0 - SURFACE 1 - equilibrate solution 1 - SurfOH 0.07 600. 30. - END -------------------------------------------------------- -Beginning of initial exchange-composition calculations. -------------------------------------------------------- - -Exchange 1. - -X 1.000e+000 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - NaX 9.011e-001 9.011e-001 9.011e-001 0.298 - CaX2 4.061e-002 8.122e-002 8.122e-002 0.186 - MgX2 8.861e-003 1.772e-002 1.772e-002 0.517 - ------------------------------------------------------- -Beginning of initial surface-composition calculations. ------------------------------------------------------- - -Surface 1. - -Surf - 4.995e-002 Surface charge, eq - 2.678e-001 sigma, C/m**2 - 3.950e-002 psi, V - -1.537e+000 -F*psi/RT - 2.149e-001 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 1.800e+004 m**2 for 3.000e+001 g - - -Surf - 7.000e-002 moles - Mole Log - Species Moles Fraction Molality Molality - - SurfOH2+ 5.572e-002 0.796 5.572e-002 -1.254 - SurfOH 1.146e-002 0.164 1.146e-002 -1.941 - SurfOHAsO4-3 1.554e-003 0.022 1.554e-003 -2.809 - SurfHAsO4- 1.047e-003 0.015 1.047e-003 -2.980 - SurfH2AsO4 1.647e-004 0.002 1.647e-004 -3.783 - SurfO- 5.403e-005 0.001 5.403e-005 -4.267 - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 4. ------------------------------------- - - SOLUTION 0 20 x precipitation - pH 4.6 - pe 4.0 O2(g) -0.7 - temp 25. - units mmol/kgw - Ca .191625 - Mg .035797 - Na .122668 - Cl .133704 - C .01096 - S .235153 charge - EQUILIBRIUM_PHASES 0 - Dolomite 0.0 1.6 - Calcite 0.0 0.1 - CO2(g) -1.5 10. - SAVE solution 0 - END -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 0. 20 x precipitation - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.096e-005 1.096e-005 - Ca 1.916e-004 1.916e-004 - Cl 1.337e-004 1.337e-004 - Mg 3.580e-005 3.580e-005 - Na 1.227e-004 1.227e-004 - S 2.351e-004 2.351e-004 Charge balance - -----------------------------Description of solution---------------------------- - - pH = 4.600 - pe = 16.022 Equilibrium with O2(g) - Specific Conductance (uS/cm, 25 oC) = 83 - Density (g/cm3) = 0.99708 - Volume (L) = 1.00299 - Activity of water = 1.000 - Ionic strength = 1.037e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -2.630e-005 - Total CO2 (mol/kg) = 1.096e-005 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 7.348e-016 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 9 - Total H = 1.110125e+002 - Total O = 5.550769e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 2.600e-005 2.512e-005 -4.585 -4.600 -0.015 0.00 - OH- 4.179e-010 4.029e-010 -9.379 -9.395 -0.016 -4.11 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -145.553 -145.553 0.000 32.22 -C(4) 1.096e-005 - CO2 1.076e-005 1.076e-005 -4.968 -4.968 0.000 30.26 - HCO3- 1.975e-007 1.906e-007 -6.704 -6.720 -0.016 24.59 - CaHCO3+ 4.061e-010 3.919e-010 -9.391 -9.407 -0.015 9.67 - MgHCO3+ 6.903e-011 6.657e-011 -10.161 -10.177 -0.016 5.48 - NaHCO3 5.658e-011 5.659e-011 -10.247 -10.247 0.000 19.41 - CO3-2 4.106e-013 3.559e-013 -12.387 -12.449 -0.062 -4.37 - CaCO3 9.631e-014 9.634e-014 -13.016 -13.016 0.000 -14.60 - MgCO3 1.013e-014 1.014e-014 -13.994 -13.994 0.000 -17.09 - NaCO3- 1.947e-016 1.879e-016 -15.711 -15.726 -0.016 -0.66 -Ca 1.916e-004 - Ca+2 1.860e-004 1.612e-004 -3.731 -3.793 -0.062 -18.14 - CaSO4 5.643e-006 5.644e-006 -5.248 -5.248 0.000 7.50 - CaHSO4+ 9.664e-010 9.319e-010 -9.015 -9.031 -0.016 (0) - CaHCO3+ 4.061e-010 3.919e-010 -9.391 -9.407 -0.015 9.67 - CaOH+ 1.104e-012 1.065e-012 -11.957 -11.973 -0.016 (0) - CaCO3 9.631e-014 9.634e-014 -13.016 -13.016 0.000 -14.60 -Cl 1.337e-004 - Cl- 1.337e-004 1.289e-004 -3.874 -3.890 -0.016 18.08 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 -Mg 3.580e-005 - Mg+2 3.442e-005 2.985e-005 -4.463 -4.525 -0.062 -21.82 - MgSO4 1.378e-006 1.378e-006 -5.861 -5.861 0.000 5.84 - MgHCO3+ 6.903e-011 6.657e-011 -10.161 -10.177 -0.016 5.48 - MgOH+ 4.470e-012 4.314e-012 -11.350 -11.365 -0.015 (0) - MgCO3 1.013e-014 1.014e-014 -13.994 -13.994 0.000 -17.09 -Na 1.227e-004 - Na+ 1.225e-004 1.182e-004 -3.912 -3.927 -0.016 -1.39 - NaSO4- 1.209e-007 1.167e-007 -6.917 -6.933 -0.016 18.43 - NaHCO3 5.658e-011 5.659e-011 -10.247 -10.247 0.000 19.41 - NaCO3- 1.947e-016 1.879e-016 -15.711 -15.726 -0.016 -0.66 - NaOH 4.762e-024 4.763e-024 -23.322 -23.322 0.000 (0) -O(0) 5.111e-004 - O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 -S(-2) 0.000e+000 - H2S 0.000e+000 0.000e+000 -137.289 -137.289 0.000 37.16 - HS- 0.000e+000 0.000e+000 -139.615 -139.631 -0.016 20.60 - S-2 0.000e+000 0.000e+000 -147.886 -147.949 -0.062 (0) -S(6) 2.351e-004 - SO4-2 2.274e-004 1.970e-004 -3.643 -3.706 -0.062 14.01 - CaSO4 5.643e-006 5.644e-006 -5.248 -5.248 0.000 7.50 - MgSO4 1.378e-006 1.378e-006 -5.861 -5.861 0.000 5.84 - HSO4- 4.988e-007 4.810e-007 -6.302 -6.318 -0.016 40.28 - NaSO4- 1.209e-007 1.167e-007 -6.917 -6.933 -0.016 18.43 - CaHSO4+ 9.664e-010 9.319e-010 -9.015 -9.031 -0.016 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -3.22 -7.50 -4.28 CaSO4 - Aragonite -7.91 -16.24 -8.34 CaCO3 - Calcite -7.76 -16.24 -8.48 CaCO3 - CH4(g) -142.71 -145.55 -2.84 CH4 - CO2(g) -3.51 -4.97 -1.46 CO2 - Dolomite -16.13 -33.22 -17.09 CaMg(CO3)2 - Gypsum -2.92 -7.50 -4.58 CaSO4:2H2O - H2(g) -41.29 -44.39 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -136.24 -144.23 -7.99 H2S - Halite -9.39 -7.82 1.57 NaCl - O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. - Sulfur -100.93 -96.05 4.88 S - - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 0. 20 x precipitation -Using pure phase assemblage 0. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -CO2(g) -1.50 -2.96 -1.46 1.000e+001 9.996e+000 -4.106e-003 -Calcite 0.00 -8.48 -8.48 1.000e-001 9.966e-002 -3.445e-004 -Dolomite 0.00 -17.09 -17.09 1.600e+000 1.599e+000 -1.359e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 7.180e-003 7.180e-003 - Ca 1.895e-003 1.895e-003 - Cl 1.337e-004 1.337e-004 - Mg 1.395e-003 1.395e-003 - Na 1.227e-004 1.227e-004 - S 2.351e-004 2.351e-004 - -----------------------------Description of solution---------------------------- - - pH = 7.042 Charge balance - pe = 13.580 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 589 - Density (g/cm3) = 0.99748 - Volume (L) = 1.00341 - Activity of water = 1.000 - Ionic strength = 9.697e-003 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 6.099e-003 - Total CO2 (mol/kg) = 7.180e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 4.958e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 9 - Total H = 1.110125e+002 - Total O = 5.552509e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.236e-007 1.114e-007 -6.908 -6.953 -0.045 -4.03 - H+ 9.931e-008 9.080e-008 -7.003 -7.042 -0.039 0.00 - H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -143.548 -143.547 0.001 32.22 -C(4) 7.180e-003 - HCO3- 5.921e-003 5.366e-003 -2.228 -2.270 -0.043 24.69 - CO2 1.093e-003 1.096e-003 -2.961 -2.960 0.001 30.26 - CaHCO3+ 9.015e-005 8.183e-005 -4.045 -4.087 -0.042 9.72 - MgHCO3+ 6.159e-005 5.559e-005 -4.211 -4.255 -0.044 5.53 - CaCO3 5.552e-006 5.565e-006 -5.256 -5.255 0.001 -14.60 - CO3-2 4.109e-006 2.771e-006 -5.386 -5.557 -0.171 -4.11 - MgCO3 2.336e-006 2.341e-006 -5.631 -5.631 0.001 -17.09 - NaHCO3 1.474e-006 1.477e-006 -5.832 -5.831 0.001 19.41 - NaCO3- 1.497e-009 1.356e-009 -8.825 -8.868 -0.043 -0.58 -Ca 1.895e-003 - Ca+2 1.773e-003 1.195e-003 -2.751 -2.923 -0.171 -17.93 - CaHCO3+ 9.015e-005 8.183e-005 -4.045 -4.087 -0.042 9.72 - CaSO4 2.610e-005 2.616e-005 -4.583 -4.582 0.001 7.50 - CaCO3 5.552e-006 5.565e-006 -5.256 -5.255 0.001 -14.60 - CaOH+ 2.418e-009 2.184e-009 -8.616 -8.661 -0.044 (0) - CaHSO4+ 1.729e-011 1.561e-011 -10.762 -10.807 -0.044 (0) -Cl 1.337e-004 - Cl- 1.337e-004 1.206e-004 -3.874 -3.919 -0.045 18.14 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.395 -44.394 0.001 28.61 -Mg 1.395e-003 - Mg+2 1.305e-003 8.854e-004 -2.884 -3.053 -0.169 -21.62 - MgHCO3+ 6.159e-005 5.559e-005 -4.211 -4.255 -0.044 5.53 - MgSO4 2.548e-005 2.554e-005 -4.594 -4.593 0.001 5.84 - MgCO3 2.336e-006 2.341e-006 -5.631 -5.631 0.001 -17.09 - MgOH+ 3.894e-008 3.539e-008 -7.410 -7.451 -0.041 (0) -Na 1.227e-004 - Na+ 1.211e-004 1.096e-004 -3.917 -3.960 -0.044 -1.32 - NaHCO3 1.474e-006 1.477e-006 -5.832 -5.831 0.001 19.41 - NaSO4- 7.456e-008 6.757e-008 -7.127 -7.170 -0.043 18.60 - NaCO3- 1.497e-009 1.356e-009 -8.825 -8.868 -0.043 -0.58 - NaOH 1.218e-021 1.221e-021 -20.914 -20.913 0.001 (0) -O(0) 5.111e-004 - O2 2.556e-004 2.561e-004 -3.593 -3.592 0.001 30.40 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -142.234 -142.279 -0.045 20.67 - H2S 0.000e+000 0.000e+000 -142.380 -142.379 0.001 37.16 - S-2 0.000e+000 0.000e+000 -147.982 -148.155 -0.173 (0) -S(6) 2.351e-004 - SO4-2 1.834e-004 1.231e-004 -3.737 -3.910 -0.173 14.26 - CaSO4 2.610e-005 2.616e-005 -4.583 -4.582 0.001 7.50 - MgSO4 2.548e-005 2.554e-005 -4.594 -4.593 0.001 5.84 - NaSO4- 7.456e-008 6.757e-008 -7.127 -7.170 -0.043 18.60 - HSO4- 1.203e-009 1.086e-009 -8.920 -8.964 -0.044 40.34 - CaHSO4+ 1.729e-011 1.561e-011 -10.762 -10.807 -0.044 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -2.55 -6.83 -4.28 CaSO4 - Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -140.70 -143.55 -2.84 CH4 - CO2(g) -1.50 -2.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 - Gypsum -2.25 -6.83 -4.58 CaSO4:2H2O - H2(g) -41.29 -44.39 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -141.33 -149.32 -7.99 H2S - Halite -9.45 -7.88 1.57 NaCl - O2(g) -0.70 -3.59 -2.89 O2 - Sulfur -106.02 -101.13 4.88 S - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 5. ------------------------------------- - - PRINT - selected_output true - status false - ADVECTION - cells 1 - shifts 200 - print_frequency 200 - USER_GRAPH 1 Example 14 - -headings PV As(ppb) Ca(M) Mg(M) Na(M) pH - -chart_title "Chemical Evolution of the Central Oklahoma Aquifer" - -axis_titles "Pore volumes or shift number" "Log(Concentration, in ppb or molal)" "pH" - -axis_scale x_axis 0 200 - -axis_scale y_axis 1e-6 100 auto auto Log - 10 GRAPH_X STEP_NO - 20 GRAPH_Y TOT("As") * 74.92e6, TOT("Ca"), TOT("Mg"), TOT("Na") - 30 GRAPH_SY -LA("H+") - END ------------------------------------- -Beginning of advection calculations. ------------------------------------- - -Beginning of advection time step 1, cumulative pore volumes 1.000000. -Beginning of advection time step 2, cumulative pore volumes 2.000000. -Beginning of advection time step 3, cumulative pore volumes 3.000000. -Beginning of advection time step 4, cumulative pore volumes 4.000000. -Beginning of advection time step 5, cumulative pore volumes 5.000000. -Beginning of advection time step 6, cumulative pore volumes 6.000000. -Beginning of advection time step 7, cumulative pore volumes 7.000000. -Beginning of advection time step 8, cumulative pore volumes 8.000000. -Beginning of advection time step 9, cumulative pore volumes 9.000000. -Beginning of advection time step 10, cumulative pore volumes 10.000000. -Beginning of advection time step 11, cumulative pore volumes 11.000000. -Beginning of advection time step 12, cumulative pore volumes 12.000000. -Beginning of advection time step 13, cumulative pore volumes 13.000000. -Beginning of advection time step 14, cumulative pore volumes 14.000000. -Beginning of advection time step 15, cumulative pore volumes 15.000000. -Beginning of advection time step 16, cumulative pore volumes 16.000000. -Beginning of advection time step 17, cumulative pore volumes 17.000000. -Beginning of advection time step 18, cumulative pore volumes 18.000000. -Beginning of advection time step 19, cumulative pore volumes 19.000000. -Beginning of advection time step 20, cumulative pore volumes 20.000000. -Beginning of advection time step 21, cumulative pore volumes 21.000000. -Beginning of advection time step 22, cumulative pore volumes 22.000000. -Beginning of advection time step 23, cumulative pore volumes 23.000000. -Beginning of advection time step 24, cumulative pore volumes 24.000000. -Beginning of advection time step 25, cumulative pore volumes 25.000000. -Beginning of advection time step 26, cumulative pore volumes 26.000000. -Beginning of advection time step 27, cumulative pore volumes 27.000000. -Beginning of advection time step 28, cumulative pore volumes 28.000000. -Beginning of advection time step 29, cumulative pore volumes 29.000000. -Beginning of advection time step 30, cumulative pore volumes 30.000000. -Beginning of advection time step 31, cumulative pore volumes 31.000000. -Beginning of advection time step 32, cumulative pore volumes 32.000000. -Beginning of advection time step 33, cumulative pore volumes 33.000000. -Beginning of advection time step 34, cumulative pore volumes 34.000000. -Beginning of advection time step 35, cumulative pore volumes 35.000000. -Beginning of advection time step 36, cumulative pore volumes 36.000000. -Beginning of advection time step 37, cumulative pore volumes 37.000000. -Beginning of advection time step 38, cumulative pore volumes 38.000000. -Beginning of advection time step 39, cumulative pore volumes 39.000000. -Beginning of advection time step 40, cumulative pore volumes 40.000000. -Beginning of advection time step 41, cumulative pore volumes 41.000000. -Beginning of advection time step 42, cumulative pore volumes 42.000000. -Beginning of advection time step 43, cumulative pore volumes 43.000000. -Beginning of advection time step 44, cumulative pore volumes 44.000000. -Beginning of advection time step 45, cumulative pore volumes 45.000000. -Beginning of advection time step 46, cumulative pore volumes 46.000000. -Beginning of advection time step 47, cumulative pore volumes 47.000000. -Beginning of advection time step 48, cumulative pore volumes 48.000000. -Beginning of advection time step 49, cumulative pore volumes 49.000000. -Beginning of advection time step 50, cumulative pore volumes 50.000000. -Beginning of advection time step 51, cumulative pore volumes 51.000000. -Beginning of advection time step 52, cumulative pore volumes 52.000000. -Beginning of advection time step 53, cumulative pore volumes 53.000000. -Beginning of advection time step 54, cumulative pore volumes 54.000000. -Beginning of advection time step 55, cumulative pore volumes 55.000000. -Beginning of advection time step 56, cumulative pore volumes 56.000000. -Beginning of advection time step 57, cumulative pore volumes 57.000000. -Beginning of advection time step 58, cumulative pore volumes 58.000000. -Beginning of advection time step 59, cumulative pore volumes 59.000000. -Beginning of advection time step 60, cumulative pore volumes 60.000000. -Beginning of advection time step 61, cumulative pore volumes 61.000000. -Beginning of advection time step 62, cumulative pore volumes 62.000000. -Beginning of advection time step 63, cumulative pore volumes 63.000000. -Beginning of advection time step 64, cumulative pore volumes 64.000000. -Beginning of advection time step 65, cumulative pore volumes 65.000000. -Beginning of advection time step 66, cumulative pore volumes 66.000000. -Beginning of advection time step 67, cumulative pore volumes 67.000000. -Beginning of advection time step 68, cumulative pore volumes 68.000000. -Beginning of advection time step 69, cumulative pore volumes 69.000000. -Beginning of advection time step 70, cumulative pore volumes 70.000000. -Beginning of advection time step 71, cumulative pore volumes 71.000000. -Beginning of advection time step 72, cumulative pore volumes 72.000000. -Beginning of advection time step 73, cumulative pore volumes 73.000000. -Beginning of advection time step 74, cumulative pore volumes 74.000000. -Beginning of advection time step 75, cumulative pore volumes 75.000000. -Beginning of advection time step 76, cumulative pore volumes 76.000000. -Beginning of advection time step 77, cumulative pore volumes 77.000000. -Beginning of advection time step 78, cumulative pore volumes 78.000000. -Beginning of advection time step 79, cumulative pore volumes 79.000000. -Beginning of advection time step 80, cumulative pore volumes 80.000000. -Beginning of advection time step 81, cumulative pore volumes 81.000000. -Beginning of advection time step 82, cumulative pore volumes 82.000000. -Beginning of advection time step 83, cumulative pore volumes 83.000000. -Beginning of advection time step 84, cumulative pore volumes 84.000000. -Beginning of advection time step 85, cumulative pore volumes 85.000000. -Beginning of advection time step 86, cumulative pore volumes 86.000000. -Beginning of advection time step 87, cumulative pore volumes 87.000000. -Beginning of advection time step 88, cumulative pore volumes 88.000000. -Beginning of advection time step 89, cumulative pore volumes 89.000000. -Beginning of advection time step 90, cumulative pore volumes 90.000000. -Beginning of advection time step 91, cumulative pore volumes 91.000000. -Beginning of advection time step 92, cumulative pore volumes 92.000000. -Beginning of advection time step 93, cumulative pore volumes 93.000000. -Beginning of advection time step 94, cumulative pore volumes 94.000000. -Beginning of advection time step 95, cumulative pore volumes 95.000000. -Beginning of advection time step 96, cumulative pore volumes 96.000000. -Beginning of advection time step 97, cumulative pore volumes 97.000000. -Beginning of advection time step 98, cumulative pore volumes 98.000000. -Beginning of advection time step 99, cumulative pore volumes 99.000000. -Beginning of advection time step 100, cumulative pore volumes 100.000000. -Beginning of advection time step 101, cumulative pore volumes 101.000000. -Beginning of advection time step 102, cumulative pore volumes 102.000000. -Beginning of advection time step 103, cumulative pore volumes 103.000000. -Beginning of advection time step 104, cumulative pore volumes 104.000000. -Beginning of advection time step 105, cumulative pore volumes 105.000000. -Beginning of advection time step 106, cumulative pore volumes 106.000000. -Beginning of advection time step 107, cumulative pore volumes 107.000000. -Beginning of advection time step 108, cumulative pore volumes 108.000000. -Beginning of advection time step 109, cumulative pore volumes 109.000000. -Beginning of advection time step 110, cumulative pore volumes 110.000000. -Beginning of advection time step 111, cumulative pore volumes 111.000000. -Beginning of advection time step 112, cumulative pore volumes 112.000000. -Beginning of advection time step 113, cumulative pore volumes 113.000000. -Beginning of advection time step 114, cumulative pore volumes 114.000000. -Beginning of advection time step 115, cumulative pore volumes 115.000000. -Beginning of advection time step 116, cumulative pore volumes 116.000000. -Beginning of advection time step 117, cumulative pore volumes 117.000000. -Beginning of advection time step 118, cumulative pore volumes 118.000000. -Beginning of advection time step 119, cumulative pore volumes 119.000000. -Beginning of advection time step 120, cumulative pore volumes 120.000000. -Beginning of advection time step 121, cumulative pore volumes 121.000000. -Beginning of advection time step 122, cumulative pore volumes 122.000000. -Beginning of advection time step 123, cumulative pore volumes 123.000000. -Beginning of advection time step 124, cumulative pore volumes 124.000000. -Beginning of advection time step 125, cumulative pore volumes 125.000000. -Beginning of advection time step 126, cumulative pore volumes 126.000000. -Beginning of advection time step 127, cumulative pore volumes 127.000000. -Beginning of advection time step 128, cumulative pore volumes 128.000000. -Beginning of advection time step 129, cumulative pore volumes 129.000000. -Beginning of advection time step 130, cumulative pore volumes 130.000000. -Beginning of advection time step 131, cumulative pore volumes 131.000000. -Beginning of advection time step 132, cumulative pore volumes 132.000000. -Beginning of advection time step 133, cumulative pore volumes 133.000000. -Beginning of advection time step 134, cumulative pore volumes 134.000000. -Beginning of advection time step 135, cumulative pore volumes 135.000000. -Beginning of advection time step 136, cumulative pore volumes 136.000000. -Beginning of advection time step 137, cumulative pore volumes 137.000000. -Beginning of advection time step 138, cumulative pore volumes 138.000000. -Beginning of advection time step 139, cumulative pore volumes 139.000000. -Beginning of advection time step 140, cumulative pore volumes 140.000000. -Beginning of advection time step 141, cumulative pore volumes 141.000000. -Beginning of advection time step 142, cumulative pore volumes 142.000000. -Beginning of advection time step 143, cumulative pore volumes 143.000000. -Beginning of advection time step 144, cumulative pore volumes 144.000000. -Beginning of advection time step 145, cumulative pore volumes 145.000000. -Beginning of advection time step 146, cumulative pore volumes 146.000000. -Beginning of advection time step 147, cumulative pore volumes 147.000000. -Beginning of advection time step 148, cumulative pore volumes 148.000000. -Beginning of advection time step 149, cumulative pore volumes 149.000000. -Beginning of advection time step 150, cumulative pore volumes 150.000000. -Beginning of advection time step 151, cumulative pore volumes 151.000000. -Beginning of advection time step 152, cumulative pore volumes 152.000000. -Beginning of advection time step 153, cumulative pore volumes 153.000000. -Beginning of advection time step 154, cumulative pore volumes 154.000000. -Beginning of advection time step 155, cumulative pore volumes 155.000000. -Beginning of advection time step 156, cumulative pore volumes 156.000000. -Beginning of advection time step 157, cumulative pore volumes 157.000000. -Beginning of advection time step 158, cumulative pore volumes 158.000000. -Beginning of advection time step 159, cumulative pore volumes 159.000000. -Beginning of advection time step 160, cumulative pore volumes 160.000000. -Beginning of advection time step 161, cumulative pore volumes 161.000000. -Beginning of advection time step 162, cumulative pore volumes 162.000000. -Beginning of advection time step 163, cumulative pore volumes 163.000000. -Beginning of advection time step 164, cumulative pore volumes 164.000000. -Beginning of advection time step 165, cumulative pore volumes 165.000000. -Beginning of advection time step 166, cumulative pore volumes 166.000000. -Beginning of advection time step 167, cumulative pore volumes 167.000000. -Beginning of advection time step 168, cumulative pore volumes 168.000000. -Beginning of advection time step 169, cumulative pore volumes 169.000000. -Beginning of advection time step 170, cumulative pore volumes 170.000000. -Beginning of advection time step 171, cumulative pore volumes 171.000000. -Beginning of advection time step 172, cumulative pore volumes 172.000000. -Beginning of advection time step 173, cumulative pore volumes 173.000000. -Beginning of advection time step 174, cumulative pore volumes 174.000000. -Beginning of advection time step 175, cumulative pore volumes 175.000000. -Beginning of advection time step 176, cumulative pore volumes 176.000000. -Beginning of advection time step 177, cumulative pore volumes 177.000000. -Beginning of advection time step 178, cumulative pore volumes 178.000000. -Beginning of advection time step 179, cumulative pore volumes 179.000000. -Beginning of advection time step 180, cumulative pore volumes 180.000000. -Beginning of advection time step 181, cumulative pore volumes 181.000000. -Beginning of advection time step 182, cumulative pore volumes 182.000000. -Beginning of advection time step 183, cumulative pore volumes 183.000000. -Beginning of advection time step 184, cumulative pore volumes 184.000000. -Beginning of advection time step 185, cumulative pore volumes 185.000000. -Beginning of advection time step 186, cumulative pore volumes 186.000000. -Beginning of advection time step 187, cumulative pore volumes 187.000000. -Beginning of advection time step 188, cumulative pore volumes 188.000000. -Beginning of advection time step 189, cumulative pore volumes 189.000000. -Beginning of advection time step 190, cumulative pore volumes 190.000000. -Beginning of advection time step 191, cumulative pore volumes 191.000000. -Beginning of advection time step 192, cumulative pore volumes 192.000000. -Beginning of advection time step 193, cumulative pore volumes 193.000000. -Beginning of advection time step 194, cumulative pore volumes 194.000000. -Beginning of advection time step 195, cumulative pore volumes 195.000000. -Beginning of advection time step 196, cumulative pore volumes 196.000000. -Beginning of advection time step 197, cumulative pore volumes 197.000000. -Beginning of advection time step 198, cumulative pore volumes 198.000000. -Beginning of advection time step 199, cumulative pore volumes 199.000000. -Beginning of advection time step 200, cumulative pore volumes 200.000000. - -Cell 1. - -Using solution 1. Solution after simulation 4. -Using exchange 1. Exchange assemblage after simulation 5. -Using surface 1. -Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Calcite -0.00 -8.48 -8.48 0.000e+000 0 0.000e+000 -Dolomite 0.00 -17.09 -17.09 1.568e+000 1.568e+000 3.563e-007 - -------------------------------Surface composition------------------------------ - -Surf - 2.228e-003 Surface charge, eq - 1.195e-002 sigma, C/m**2 - 4.652e-002 psi, V - -1.811e+000 -F*psi/RT - 1.636e-001 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 1.800e+004 m**2 for 3.000e+001 g - - -Surf - 7.000e-002 moles - Mole Log - Species Moles Fraction Molality Molality - - SurfOH 4.915e-002 0.702 4.916e-002 -1.308 - SurfOH2+ 1.425e-002 0.204 1.425e-002 -1.846 - SurfO- 3.885e-003 0.056 3.886e-003 -2.411 - SurfOHAsO4-3 2.709e-003 0.039 2.709e-003 -2.567 - SurfHAsO4- 5.095e-006 0.000 5.095e-006 -5.293 - SurfH2AsO4 4.778e-008 0.000 4.779e-008 -7.321 - ------------------------------Exchange composition------------------------------ - -X 1.000e+000 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - CaX2 3.393e-001 6.786e-001 6.786e-001 -0.171 - MgX2 1.602e-001 3.204e-001 3.204e-001 -0.169 - NaX 9.469e-004 9.469e-004 9.469e-004 -0.044 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - As 4.412e-010 4.412e-010 - C 7.179e-003 7.179e-003 - Ca 1.882e-003 1.881e-003 - Cl 1.337e-004 1.337e-004 - Mg 1.408e-003 1.408e-003 - Na 1.227e-004 1.227e-004 - S 2.351e-004 2.351e-004 - -----------------------------Description of solution---------------------------- - - pH = 7.042 Charge balance - pe = 13.581 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 589 - Density (g/cm3) = 0.99748 - Volume (L) = 1.00341 - Activity of water = 1.000 - Ionic strength = 9.695e-003 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 6.097e-003 - Total CO2 (mol/kg) = 7.179e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 6.577e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 - Total H = 1.110125e+002 - Total O = 5.552509e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.235e-007 1.114e-007 -6.908 -6.953 -0.045 -4.03 - H+ 9.940e-008 9.088e-008 -7.003 -7.042 -0.039 0.00 - H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 -As 4.412e-010 - HAsO4-2 2.739e-010 1.823e-010 -9.562 -9.739 -0.177 (0) - H2AsO4- 1.673e-010 1.511e-010 -9.777 -9.821 -0.044 (0) - AsO4-3 1.586e-014 6.342e-015 -13.800 -14.198 -0.398 (0) - H3AsO4 2.380e-015 2.386e-015 -14.623 -14.622 0.001 (0) -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -143.548 -143.547 0.001 32.22 -C(4) 7.179e-003 - HCO3- 5.920e-003 5.365e-003 -2.228 -2.270 -0.043 24.69 - CO2 1.094e-003 1.096e-003 -2.961 -2.960 0.001 30.26 - CaHCO3+ 8.949e-005 8.123e-005 -4.048 -4.090 -0.042 9.72 - MgHCO3+ 6.214e-005 5.610e-005 -4.207 -4.251 -0.044 5.53 - CaCO3 5.507e-006 5.519e-006 -5.259 -5.258 0.001 -14.60 - CO3-2 4.104e-006 2.769e-006 -5.387 -5.558 -0.171 -4.11 - MgCO3 2.355e-006 2.361e-006 -5.628 -5.627 0.001 -17.09 - NaHCO3 1.473e-006 1.477e-006 -5.832 -5.831 0.001 19.41 - NaCO3- 1.495e-009 1.355e-009 -8.825 -8.868 -0.043 -0.58 -Ca 1.882e-003 - Ca+2 1.761e-003 1.187e-003 -2.754 -2.926 -0.171 -17.93 - CaHCO3+ 8.949e-005 8.123e-005 -4.048 -4.090 -0.042 9.72 - CaSO4 2.591e-005 2.597e-005 -4.587 -4.586 0.001 7.50 - CaCO3 5.507e-006 5.519e-006 -5.259 -5.258 0.001 -14.60 - CaOH+ 2.399e-009 2.167e-009 -8.620 -8.664 -0.044 (0) - CaHSO4+ 1.717e-011 1.551e-011 -10.765 -10.809 -0.044 (0) -Cl 1.337e-004 - Cl- 1.337e-004 1.206e-004 -3.874 -3.919 -0.045 18.14 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.395 -44.394 0.001 28.61 -Mg 1.408e-003 - Mg+2 1.317e-003 8.936e-004 -2.880 -3.049 -0.169 -21.62 - MgHCO3+ 6.214e-005 5.610e-005 -4.207 -4.251 -0.044 5.53 - MgSO4 2.572e-005 2.577e-005 -4.590 -4.589 0.001 5.84 - MgCO3 2.355e-006 2.361e-006 -5.628 -5.627 0.001 -17.09 - MgOH+ 3.927e-008 3.569e-008 -7.406 -7.447 -0.041 (0) -Na 1.227e-004 - Na+ 1.211e-004 1.096e-004 -3.917 -3.960 -0.044 -1.32 - NaHCO3 1.473e-006 1.477e-006 -5.832 -5.831 0.001 19.41 - NaSO4- 7.456e-008 6.757e-008 -7.127 -7.170 -0.043 18.60 - NaCO3- 1.495e-009 1.355e-009 -8.825 -8.868 -0.043 -0.58 - NaOH 1.217e-021 1.220e-021 -20.915 -20.914 0.001 (0) -O(0) 5.111e-004 - O2 2.556e-004 2.561e-004 -3.593 -3.592 0.001 30.40 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -142.233 -142.278 -0.045 20.67 - H2S 0.000e+000 0.000e+000 -142.379 -142.378 0.001 37.16 - S-2 0.000e+000 0.000e+000 -147.982 -148.155 -0.173 (0) -S(6) 2.351e-004 - SO4-2 1.834e-004 1.230e-004 -3.737 -3.910 -0.173 14.26 - CaSO4 2.591e-005 2.597e-005 -4.587 -4.586 0.001 7.50 - MgSO4 2.572e-005 2.577e-005 -4.590 -4.589 0.001 5.84 - NaSO4- 7.456e-008 6.757e-008 -7.127 -7.170 -0.043 18.60 - HSO4- 1.204e-009 1.087e-009 -8.919 -8.964 -0.044 40.34 - CaHSO4+ 1.717e-011 1.551e-011 -10.765 -10.809 -0.044 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -2.56 -6.84 -4.28 CaSO4 - Aragonite -0.15 -8.48 -8.34 CaCO3 - Calcite -0.00 -8.48 -8.48 CaCO3 - CH4(g) -140.70 -143.55 -2.84 CH4 - CO2(g) -1.50 -2.96 -1.46 CO2 - Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 - Gypsum -2.25 -6.84 -4.58 CaSO4:2H2O - H2(g) -41.29 -44.39 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -141.33 -149.32 -7.99 H2S - Halite -9.45 -7.88 1.57 NaCl - O2(g) -0.70 -3.59 -2.89 O2 - Sulfur -106.02 -101.13 4.88 S - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 6. ------------------------------------- - -------------------------------- -End of Run after 1.012 Seconds. -------------------------------- - diff --git a/examples_pc/ex14.sel b/examples_pc/ex14.sel deleted file mode 100644 index 05b0fa10..00000000 --- a/examples_pc/ex14.sel +++ /dev/null @@ -1,202 +0,0 @@ - step m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs - 1 4.6453e-001 1.6192e-001 5.4020e+000 2.5000e-002 5.9357e+000 0.0000e+000 - 1 3.0943e-004 2.2001e-004 9.3424e-002 2.2422e-003 7.2906e+000 2.7655e+000 - 2 2.6159e-005 1.7418e-005 2.2725e-002 2.8286e-001 8.7231e+000 2.7652e+000 - 3 1.4677e-005 9.0598e-006 1.4460e-002 1.6324e+000 9.1924e+000 2.7636e+000 - 4 1.2943e-005 7.7962e-006 1.2497e-002 2.6548e+000 9.3254e+000 2.7610e+000 - 5 1.2579e-005 7.5316e-006 1.1727e-002 3.0534e+000 9.3635e+000 2.7579e+000 - 6 1.2623e-005 7.5661e-006 1.1340e-002 3.0976e+000 9.3667e+000 2.7548e+000 - 7 1.2835e-005 7.7226e-006 1.1107e-002 2.9842e+000 9.3555e+000 2.7518e+000 - 8 1.3126e-005 7.9378e-006 1.0942e-002 2.8118e+000 9.3383e+000 2.7490e+000 - 9 1.3462e-005 8.1851e-006 1.0812e-002 2.6241e+000 9.3186e+000 2.7464e+000 - 10 1.3825e-005 8.4530e-006 1.0700e-002 2.4390e+000 9.2980e+000 2.7439e+000 - 11 1.4210e-005 8.7365e-006 1.0599e-002 2.2634e+000 9.2770e+000 2.7417e+000 - 12 1.4613e-005 9.0335e-006 1.0505e-002 2.0993e+000 9.2560e+000 2.7396e+000 - 13 1.5033e-005 9.3435e-006 1.0417e-002 1.9469e+000 9.2351e+000 2.7376e+000 - 14 1.5472e-005 9.6667e-006 1.0334e-002 1.8055e+000 9.2144e+000 2.7358e+000 - 15 1.5929e-005 1.0004e-005 1.0256e-002 1.6745e+000 9.1938e+000 2.7342e+000 - 16 1.6406e-005 1.0355e-005 1.0181e-002 1.5530e+000 9.1732e+000 2.7326e+000 - 17 1.6904e-005 1.0722e-005 1.0109e-002 1.4402e+000 9.1528e+000 2.7312e+000 - 18 1.7424e-005 1.1106e-005 1.0041e-002 1.3355e+000 9.1325e+000 2.7298e+000 - 19 1.7968e-005 1.1506e-005 9.9757e-003 1.2382e+000 9.1122e+000 2.7286e+000 - 20 1.8537e-005 1.1926e-005 9.9132e-003 1.1478e+000 9.0919e+000 2.7274e+000 - 21 1.9133e-005 1.2365e-005 9.8533e-003 1.0637e+000 9.0716e+000 2.7264e+000 - 22 1.9757e-005 1.2825e-005 9.7958e-003 9.8549e-001 9.0514e+000 2.7254e+000 - 23 2.0412e-005 1.3308e-005 9.7405e-003 9.1268e-001 9.0311e+000 2.7245e+000 - 24 2.1099e-005 1.3814e-005 9.6874e-003 8.4492e-001 9.0109e+000 2.7236e+000 - 25 2.1821e-005 1.4346e-005 9.6361e-003 7.8183e-001 8.9905e+000 2.7229e+000 - 26 2.2579e-005 1.4906e-005 9.5867e-003 7.2311e-001 8.9702e+000 2.7221e+000 - 27 2.3378e-005 1.5494e-005 9.5390e-003 6.6843e-001 8.9497e+000 2.7215e+000 - 28 2.4218e-005 1.6113e-005 9.4929e-003 6.1754e-001 8.9292e+000 2.7208e+000 - 29 2.5103e-005 1.6766e-005 9.4483e-003 5.7018e-001 8.9086e+000 2.7203e+000 - 30 2.6037e-005 1.7454e-005 9.4051e-003 5.2610e-001 8.8878e+000 2.7198e+000 - 31 2.7022e-005 1.8181e-005 9.3631e-003 4.8509e-001 8.8670e+000 2.7193e+000 - 32 2.8063e-005 1.8948e-005 9.3223e-003 4.4696e-001 8.8460e+000 2.7188e+000 - 33 2.9163e-005 1.9759e-005 9.2827e-003 4.1150e-001 8.8249e+000 2.7184e+000 - 34 3.0327e-005 2.0617e-005 9.2440e-003 3.7856e-001 8.8037e+000 2.7180e+000 - 35 3.1559e-005 2.1525e-005 9.2063e-003 3.4795e-001 8.7823e+000 2.7177e+000 - 36 3.2865e-005 2.2488e-005 9.1694e-003 3.1954e-001 8.7607e+000 2.7174e+000 - 37 3.4249e-005 2.3508e-005 9.1333e-003 2.9318e-001 8.7389e+000 2.7171e+000 - 38 3.5719e-005 2.4592e-005 9.0978e-003 2.6874e-001 8.7170e+000 2.7168e+000 - 39 3.7281e-005 2.5744e-005 9.0629e-003 2.4608e-001 8.6948e+000 2.7166e+000 - 40 3.8942e-005 2.6968e-005 9.0286e-003 2.2511e-001 8.6725e+000 2.7163e+000 - 41 4.0710e-005 2.8271e-005 8.9947e-003 2.0570e-001 8.6499e+000 2.7161e+000 - 42 4.2594e-005 2.9660e-005 8.9611e-003 1.8776e-001 8.6271e+000 2.7159e+000 - 43 4.4602e-005 3.1141e-005 8.9277e-003 1.7119e-001 8.6040e+000 2.7158e+000 - 44 4.6746e-005 3.2721e-005 8.8945e-003 1.5589e-001 8.5807e+000 2.7156e+000 - 45 4.9037e-005 3.4410e-005 8.8614e-003 1.4179e-001 8.5571e+000 2.7155e+000 - 46 5.1488e-005 3.6217e-005 8.8282e-003 1.2880e-001 8.5333e+000 2.7153e+000 - 47 5.4112e-005 3.8151e-005 8.7948e-003 1.1685e-001 8.5091e+000 2.7152e+000 - 48 5.6924e-005 4.0224e-005 8.7612e-003 1.0587e-001 8.4847e+000 2.7151e+000 - 49 5.9940e-005 4.2448e-005 8.7273e-003 9.5794e-002 8.4600e+000 2.7150e+000 - 50 6.3181e-005 4.4837e-005 8.6928e-003 8.6555e-002 8.4349e+000 2.7149e+000 - 51 6.6665e-005 4.7406e-005 8.6577e-003 7.8095e-002 8.4095e+000 2.7149e+000 - 52 7.0414e-005 5.0170e-005 8.6218e-003 7.0361e-002 8.3838e+000 2.7148e+000 - 53 7.4455e-005 5.3149e-005 8.5850e-003 6.3299e-002 8.3578e+000 2.7147e+000 - 54 7.8813e-005 5.6363e-005 8.5471e-003 5.6860e-002 8.3314e+000 2.7147e+000 - 55 8.3520e-005 5.9832e-005 8.5078e-003 5.1000e-002 8.3046e+000 2.7146e+000 - 56 8.8607e-005 6.3583e-005 8.4672e-003 4.5673e-002 8.2775e+000 2.7146e+000 - 57 9.4113e-005 6.7643e-005 8.4248e-003 4.0840e-002 8.2499e+000 2.7145e+000 - 58 1.0008e-004 7.2040e-005 8.3805e-003 3.6462e-002 8.2221e+000 2.7145e+000 - 59 1.0655e-004 7.6810e-005 8.3341e-003 3.2503e-002 8.1938e+000 2.7145e+000 - 60 1.1357e-004 8.1987e-005 8.2852e-003 2.8929e-002 8.1651e+000 2.7144e+000 - 61 1.2120e-004 8.7613e-005 8.2336e-003 2.5710e-002 8.1361e+000 2.7144e+000 - 62 1.2950e-004 9.3732e-005 8.1789e-003 2.2816e-002 8.1066e+000 2.7144e+000 - 63 1.3853e-004 1.0039e-004 8.1209e-003 2.0218e-002 8.0768e+000 2.7144e+000 - 64 1.4837e-004 1.0765e-004 8.0591e-003 1.7892e-002 8.0466e+000 2.7143e+000 - 65 1.5910e-004 1.1556e-004 7.9932e-003 1.5813e-002 8.0161e+000 2.7143e+000 - 66 1.7081e-004 1.2419e-004 7.9227e-003 1.3959e-002 7.9852e+000 2.7143e+000 - 67 1.8358e-004 1.3361e-004 7.8471e-003 1.2309e-002 7.9539e+000 2.7143e+000 - 68 1.9752e-004 1.4389e-004 7.7660e-003 1.0844e-002 7.9224e+000 2.7143e+000 - 69 2.1274e-004 1.5511e-004 7.6790e-003 9.5458e-003 7.8906e+000 2.7143e+000 - 70 2.2937e-004 1.6737e-004 7.5853e-003 8.3980e-003 7.8585e+000 2.7143e+000 - 71 2.4751e-004 1.8075e-004 7.4846e-003 7.3854e-003 7.8262e+000 2.7143e+000 - 72 2.6730e-004 1.9534e-004 7.3762e-003 6.4940e-003 7.7938e+000 2.7143e+000 - 73 2.8887e-004 2.1125e-004 7.2597e-003 5.7109e-003 7.7612e+000 2.7143e+000 - 74 3.1236e-004 2.2857e-004 7.1345e-003 5.0245e-003 7.7286e+000 2.7142e+000 - 75 3.3789e-004 2.4740e-004 7.0000e-003 4.4239e-003 7.6961e+000 2.7142e+000 - 76 3.6560e-004 2.6783e-004 6.8559e-003 3.8994e-003 7.6636e+000 2.7142e+000 - 77 3.9559e-004 2.8995e-004 6.7018e-003 3.4422e-003 7.6313e+000 2.7142e+000 - 78 4.2798e-004 3.1383e-004 6.5374e-003 3.0443e-003 7.5993e+000 2.7142e+000 - 79 4.6283e-004 3.3953e-004 6.3625e-003 2.6986e-003 7.5677e+000 2.7142e+000 - 80 5.0021e-004 3.6709e-004 6.1772e-003 2.3985e-003 7.5366e+000 2.7142e+000 - 81 5.4012e-004 3.9652e-004 5.9816e-003 2.1385e-003 7.5060e+000 2.7142e+000 - 82 5.8254e-004 4.2780e-004 5.7762e-003 1.9132e-003 7.4761e+000 2.7142e+000 - 83 6.2739e-004 4.6087e-004 5.5614e-003 1.7183e-003 7.4470e+000 2.7142e+000 - 84 6.7454e-004 4.9563e-004 5.3382e-003 1.5497e-003 7.4188e+000 2.7142e+000 - 85 7.2358e-004 5.3221e-004 5.1073e-003 1.4038e-003 7.3915e+000 2.7142e+000 - 86 7.7382e-004 5.7087e-004 4.8697e-003 1.2774e-003 7.3652e+000 2.7142e+000 - 87 8.2560e-004 6.1078e-004 4.6276e-003 1.1682e-003 7.3400e+000 2.7142e+000 - 88 8.7856e-004 6.5165e-004 4.3825e-003 1.0737e-003 7.3161e+000 2.7142e+000 - 89 9.3234e-004 6.9319e-004 4.1359e-003 9.9206e-004 7.2933e+000 2.7142e+000 - 90 9.8651e-004 7.3509e-004 3.8897e-003 9.2141e-004 7.2719e+000 2.7142e+000 - 91 1.0407e-003 7.7702e-004 3.6457e-003 8.6024e-004 7.2518e+000 2.7142e+000 - 92 1.0944e-003 8.1866e-004 3.4056e-003 8.0723e-004 7.2329e+000 2.7142e+000 - 93 1.1474e-003 8.5969e-004 3.1709e-003 7.6124e-004 7.2154e+000 2.7142e+000 - 94 1.1991e-003 8.9982e-004 2.9433e-003 7.2129e-004 7.1991e+000 2.7142e+000 - 95 1.2493e-003 9.3877e-004 2.7240e-003 6.8656e-004 7.1841e+000 2.7142e+000 - 96 1.2977e-003 9.7631e-004 2.5141e-003 6.5633e-004 7.1702e+000 2.7142e+000 - 97 1.3440e-003 1.0122e-003 2.3144e-003 6.2998e-004 7.1575e+000 2.7142e+000 - 98 1.3880e-003 1.0464e-003 2.1255e-003 6.0699e-004 7.1459e+000 2.7142e+000 - 99 1.4296e-003 1.0787e-003 1.9480e-003 5.8690e-004 7.1353e+000 2.7142e+000 - 100 1.4687e-003 1.1091e-003 1.7820e-003 5.6934e-004 7.1256e+000 2.7142e+000 - 101 1.5053e-003 1.1374e-003 1.6275e-003 5.5397e-004 7.1169e+000 2.7142e+000 - 102 1.5393e-003 1.1638e-003 1.4844e-003 5.4049e-004 7.1089e+000 2.7142e+000 - 103 1.5708e-003 1.1882e-003 1.3524e-003 5.2867e-004 7.1018e+000 2.7142e+000 - 104 1.5998e-003 1.2106e-003 1.2311e-003 5.1829e-004 7.0953e+000 2.7142e+000 - 105 1.6265e-003 1.2313e-003 1.1201e-003 5.0918e-004 7.0895e+000 2.7142e+000 - 106 1.6509e-003 1.2501e-003 1.0188e-003 5.0116e-004 7.0843e+000 2.7142e+000 - 107 1.6732e-003 1.2673e-003 9.2670e-004 4.9410e-004 7.0796e+000 2.7142e+000 - 108 1.6935e-003 1.2829e-003 8.4311e-004 4.8789e-004 7.0754e+000 2.7142e+000 - 109 1.7119e-003 1.2970e-003 7.6746e-004 4.8241e-004 7.0717e+000 2.7142e+000 - 110 1.7286e-003 1.3098e-003 6.9914e-004 4.7758e-004 7.0683e+000 2.7142e+000 - 111 1.7436e-003 1.3213e-003 6.3758e-004 4.7332e-004 7.0653e+000 2.7142e+000 - 112 1.7572e-003 1.3316e-003 5.8220e-004 4.6957e-004 7.0627e+000 2.7142e+000 - 113 1.7694e-003 1.3409e-003 5.3246e-004 4.6625e-004 7.0603e+000 2.7142e+000 - 114 1.7805e-003 1.3492e-003 4.8786e-004 4.6332e-004 7.0582e+000 2.7142e+000 - 115 1.7903e-003 1.3567e-003 4.4791e-004 4.6073e-004 7.0563e+000 2.7142e+000 - 116 1.7992e-003 1.3633e-003 4.1217e-004 4.5845e-004 7.0546e+000 2.7142e+000 - 117 1.8072e-003 1.3693e-003 3.8023e-004 4.5642e-004 7.0531e+000 2.7142e+000 - 118 1.8143e-003 1.3745e-003 3.5172e-004 4.5464e-004 7.0518e+000 2.7142e+000 - 119 1.8207e-003 1.3792e-003 3.2628e-004 4.5306e-004 7.0506e+000 2.7142e+000 - 120 1.8264e-003 1.3834e-003 3.0360e-004 4.5166e-004 7.0495e+000 2.7142e+000 - 121 1.8315e-003 1.3871e-003 2.8340e-004 4.5042e-004 7.0486e+000 2.7142e+000 - 122 1.8360e-003 1.3904e-003 2.6542e-004 4.4933e-004 7.0478e+000 2.7142e+000 - 123 1.8401e-003 1.3933e-003 2.4942e-004 4.4836e-004 7.0471e+000 2.7142e+000 - 124 1.8438e-003 1.3958e-003 2.3518e-004 4.4751e-004 7.0464e+000 2.7142e+000 - 125 1.8470e-003 1.3981e-003 2.2253e-004 4.4675e-004 7.0458e+000 2.7142e+000 - 126 1.8500e-003 1.4001e-003 2.1128e-004 4.4608e-004 7.0453e+000 2.7142e+000 - 127 1.8526e-003 1.4018e-003 2.0129e-004 4.4549e-004 7.0449e+000 2.7142e+000 - 128 1.8549e-003 1.4034e-003 1.9242e-004 4.4497e-004 7.0445e+000 2.7142e+000 - 129 1.8570e-003 1.4047e-003 1.8454e-004 4.4450e-004 7.0441e+000 2.7142e+000 - 130 1.8589e-003 1.4059e-003 1.7754e-004 4.4410e-004 7.0438e+000 2.7142e+000 - 131 1.8606e-003 1.4069e-003 1.7133e-004 4.4373e-004 7.0435e+000 2.7142e+000 - 132 1.8621e-003 1.4078e-003 1.6582e-004 4.4341e-004 7.0433e+000 2.7142e+000 - 133 1.8635e-003 1.4086e-003 1.6093e-004 4.4313e-004 7.0430e+000 2.7142e+000 - 134 1.8647e-003 1.4093e-003 1.5660e-004 4.4288e-004 7.0429e+000 2.7142e+000 - 135 1.8658e-003 1.4099e-003 1.5275e-004 4.4266e-004 7.0427e+000 2.7142e+000 - 136 1.8668e-003 1.4104e-003 1.4934e-004 4.4246e-004 7.0425e+000 2.7142e+000 - 137 1.8677e-003 1.4108e-003 1.4631e-004 4.4229e-004 7.0424e+000 2.7142e+000 - 138 1.8685e-003 1.4112e-003 1.4363e-004 4.4214e-004 7.0423e+000 2.7142e+000 - 139 1.8692e-003 1.4115e-003 1.4125e-004 4.4201e-004 7.0422e+000 2.7142e+000 - 140 1.8699e-003 1.4117e-003 1.3914e-004 4.4189e-004 7.0421e+000 2.7142e+000 - 141 1.8705e-003 1.4119e-003 1.3727e-004 4.4178e-004 7.0420e+000 2.7142e+000 - 142 1.8711e-003 1.4121e-003 1.3561e-004 4.4169e-004 7.0419e+000 2.7142e+000 - 143 1.8716e-003 1.4122e-003 1.3414e-004 4.4161e-004 7.0419e+000 2.7142e+000 - 144 1.8721e-003 1.4123e-003 1.3284e-004 4.4154e-004 7.0418e+000 2.7142e+000 - 145 1.8725e-003 1.4124e-003 1.3168e-004 4.4148e-004 7.0418e+000 2.7142e+000 - 146 1.8729e-003 1.4125e-003 1.3066e-004 4.4142e-004 7.0417e+000 2.7142e+000 - 147 1.8733e-003 1.4125e-003 1.2975e-004 4.4138e-004 7.0417e+000 2.7142e+000 - 148 1.8736e-003 1.4125e-003 1.2895e-004 4.4133e-004 7.0416e+000 2.7142e+000 - 149 1.8740e-003 1.4125e-003 1.2824e-004 4.4130e-004 7.0416e+000 2.7142e+000 - 150 1.8743e-003 1.4125e-003 1.2760e-004 4.4127e-004 7.0416e+000 2.7142e+000 - 151 1.8745e-003 1.4125e-003 1.2704e-004 4.4124e-004 7.0416e+000 2.7142e+000 - 152 1.8748e-003 1.4124e-003 1.2655e-004 4.4121e-004 7.0416e+000 2.7142e+000 - 153 1.8751e-003 1.4124e-003 1.2611e-004 4.4119e-004 7.0415e+000 2.7142e+000 - 154 1.8753e-003 1.4123e-003 1.2572e-004 4.4118e-004 7.0415e+000 2.7142e+000 - 155 1.8755e-003 1.4123e-003 1.2537e-004 4.4116e-004 7.0415e+000 2.7142e+000 - 156 1.8757e-003 1.4122e-003 1.2507e-004 4.4115e-004 7.0415e+000 2.7142e+000 - 157 1.8759e-003 1.4121e-003 1.2480e-004 4.4114e-004 7.0415e+000 2.7142e+000 - 158 1.8761e-003 1.4120e-003 1.2456e-004 4.4113e-004 7.0415e+000 2.7142e+000 - 159 1.8763e-003 1.4119e-003 1.2434e-004 4.4112e-004 7.0415e+000 2.7142e+000 - 160 1.8765e-003 1.4118e-003 1.2415e-004 4.4111e-004 7.0415e+000 2.7142e+000 - 161 1.8767e-003 1.4117e-003 1.2399e-004 4.4111e-004 7.0415e+000 2.7142e+000 - 162 1.8768e-003 1.4116e-003 1.2384e-004 4.4110e-004 7.0415e+000 2.7142e+000 - 163 1.8770e-003 1.4115e-003 1.2371e-004 4.4110e-004 7.0415e+000 2.7142e+000 - 164 1.8772e-003 1.4114e-003 1.2359e-004 4.4110e-004 7.0415e+000 2.7142e+000 - 165 1.8773e-003 1.4113e-003 1.2349e-004 4.4110e-004 7.0415e+000 2.7142e+000 - 166 1.8775e-003 1.4112e-003 1.2340e-004 4.4110e-004 7.0415e+000 2.7142e+000 - 167 1.8776e-003 1.4111e-003 1.2331e-004 4.4110e-004 7.0415e+000 2.7142e+000 - 168 1.8778e-003 1.4110e-003 1.2324e-004 4.4110e-004 7.0415e+000 2.7142e+000 - 169 1.8779e-003 1.4109e-003 1.2318e-004 4.4110e-004 7.0415e+000 2.7142e+000 - 170 1.8781e-003 1.4108e-003 1.2312e-004 4.4110e-004 7.0415e+000 2.7142e+000 - 171 1.8782e-003 1.4107e-003 1.2307e-004 4.4110e-004 7.0415e+000 2.7142e+000 - 172 1.8783e-003 1.4106e-003 1.2303e-004 4.4110e-004 7.0415e+000 2.7142e+000 - 173 1.8785e-003 1.4105e-003 1.2299e-004 4.4111e-004 7.0415e+000 2.7142e+000 - 174 1.8786e-003 1.4104e-003 1.2295e-004 4.4111e-004 7.0415e+000 2.7142e+000 - 175 1.8787e-003 1.4102e-003 1.2292e-004 4.4111e-004 7.0415e+000 2.7142e+000 - 176 1.8788e-003 1.4101e-003 1.2290e-004 4.4111e-004 7.0415e+000 2.7142e+000 - 177 1.8790e-003 1.4100e-003 1.2287e-004 4.4112e-004 7.0415e+000 2.7142e+000 - 178 1.8791e-003 1.4099e-003 1.2285e-004 4.4112e-004 7.0415e+000 2.7142e+000 - 179 1.8792e-003 1.4098e-003 1.2283e-004 4.4112e-004 7.0415e+000 2.7142e+000 - 180 1.8793e-003 1.4097e-003 1.2281e-004 4.4113e-004 7.0415e+000 2.7142e+000 - 181 1.8795e-003 1.4096e-003 1.2280e-004 4.4113e-004 7.0415e+000 2.7142e+000 - 182 1.8796e-003 1.4095e-003 1.2279e-004 4.4113e-004 7.0415e+000 2.7142e+000 - 183 1.8797e-003 1.4094e-003 1.2277e-004 4.4114e-004 7.0415e+000 2.7142e+000 - 184 1.8798e-003 1.4093e-003 1.2276e-004 4.4114e-004 7.0415e+000 2.7142e+000 - 185 1.8799e-003 1.4092e-003 1.2275e-004 4.4114e-004 7.0415e+000 2.7142e+000 - 186 1.8800e-003 1.4091e-003 1.2275e-004 4.4115e-004 7.0415e+000 2.7142e+000 - 187 1.8801e-003 1.4090e-003 1.2274e-004 4.4115e-004 7.0415e+000 2.7142e+000 - 188 1.8803e-003 1.4089e-003 1.2273e-004 4.4115e-004 7.0415e+000 2.7142e+000 - 189 1.8804e-003 1.4088e-003 1.2273e-004 4.4116e-004 7.0415e+000 2.7142e+000 - 190 1.8805e-003 1.4087e-003 1.2272e-004 4.4116e-004 7.0415e+000 2.7142e+000 - 191 1.8806e-003 1.4086e-003 1.2272e-004 4.4116e-004 7.0415e+000 2.7142e+000 - 192 1.8807e-003 1.4085e-003 1.2271e-004 4.4117e-004 7.0415e+000 2.7142e+000 - 193 1.8808e-003 1.4084e-003 1.2271e-004 4.4117e-004 7.0415e+000 2.7142e+000 - 194 1.8809e-003 1.4083e-003 1.2271e-004 4.4118e-004 7.0415e+000 2.7142e+000 - 195 1.8810e-003 1.4082e-003 1.2270e-004 4.4118e-004 7.0415e+000 2.7142e+000 - 196 1.8811e-003 1.4081e-003 1.2270e-004 4.4118e-004 7.0415e+000 2.7142e+000 - 197 1.8812e-003 1.4080e-003 1.2270e-004 4.4119e-004 7.0415e+000 2.7142e+000 - 198 1.8813e-003 1.4079e-003 1.2270e-004 4.4119e-004 7.0415e+000 2.7142e+000 - 199 1.8814e-003 1.4078e-003 1.2270e-004 4.4119e-004 7.0415e+000 2.7142e+000 - 200 1.8815e-003 1.4077e-003 1.2269e-004 4.4120e-004 7.0415e+000 2.7142e+000 diff --git a/examples_pc/ex15.out b/examples_pc/ex15.out deleted file mode 100644 index b1942c95..00000000 --- a/examples_pc/ex15.out +++ /dev/null @@ -1,218 +0,0 @@ - Input file: ..\examples\ex15 - Output file: ex15.out -Database file: ..\examples\ex15.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption - *********** - PLEASE NOTE: This problem requires database file ex15.dat!! - *********** - PRINT - reset false - status false - SOLUTION 0 Pulse solution with NTA and cobalt - units umol/L - pH 6 - C .49 - O(0) 62.5 - Nta 5.23 - Co 5.23 - Na 1000 - Cl 1000 - SOLUTION 1-10 Background solution initially filling column - units umol/L - pH 6 - C .49 - O(0) 62.5 - Na 1000 - Cl 1000 - COPY solution 0 100 # for use later on, and in - COPY solution 1 101 # 20 cells model - END - RATES Rate expressions for the four kinetic reactions - HNTA-2 - start - 10 Ks = 7.64e-7 - 20 Ka = 6.25e-6 - 30 qm = 1.407e-3/3600 - 40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2")) - 50 f2 = MOL("O2")/(Ka + MOL("O2")) - 60 rate = -qm * KIN("Biomass") * f1 * f2 - 70 moles = rate * TIME - 80 PUT(rate, 1) # save the rate for use in Biomass rate calculation - 90 SAVE moles - end - Biomass - start - 10 Y = 65.14 - 20 b = 0.00208/3600 - 30 rate = GET(1) # uses rate calculated in HTNA-2 rate calculation - 40 rate = -Y*rate -b*M - 50 moles = -rate * TIME - 60 if (M + moles) < 0 then moles = -M - 70 SAVE moles - end - Co_sorption - start - 10 km = 1/3600 - 20 kd = 5.07e-3 - 30 solids = 3.75e3 - 40 rate = -km*(MOL("Co+2") - (M/solids)/kd) - 50 moles = rate * TIME - 60 if (M - moles) < 0 then moles = M - 70 SAVE moles - end - CoNta_sorption - start - 10 km = 1/3600 - 20 kd = 5.33e-4 - 30 solids = 3.75e3 - 40 rate = -km*(MOL("CoNta-") - (M/solids)/kd) - 50 moles = rate * TIME - 60 if (M - moles) < 0 then moles = M - 70 SAVE moles - end - KINETICS 1-10 Four kinetic reactions for all cells - HNTA-2 - formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1. - Biomass - formula H 0.0 - m 1.36e-4 - Co_sorption - formula CoCl2 - m 0.0 - tol 1e-11 - CoNta_sorption - formula NaCoNta - m 0.0 - tol 1e-11 - COPY kinetics 1 101 # to use with 20 cells - END - SELECTED_OUTPUT - file ex15.sel - molalities Nta-3 CoNta- HNta-2 Co+2 - USER_PUNCH - headings hours Co_sorb CoNta_sorb Biomass - start - 10 punch TOTAL_TIME/3600 + 3600/2/3600 - 20 punch KIN("Co_sorption")/3.75e3 - 30 punch KIN("CoNta_sorption")/3.75e3 - 40 punch KIN("Biomass") - USER_GRAPH 1 Example 15 - -headings 10_cells: Co+2 CoNTA- HNTA-2 pH - -chart_title "Kinetic Biodegradation, Cell Growth, and Sorption: Dissolved Species" - -axis_titles "Time, in hours" "Micromoles per kilogram water" "pH" - -axis_scale x_axis 0 75 - -axis_scale y_axis 0 4 - -axis_scale secondary_y_axis 5.799 6.8 0.2 0.1 - -plot_concentration_vs t - -start - 10 x = TOTAL_TIME/3600 + 3600/2/3600 - 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 - 30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, line_width = 0, symbol_size = 4 - 40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, line_width = 0, symbol_size = 4 - 50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, line_width = 0, symbol_size = 4 - 60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4 - -end - USER_GRAPH 2 Example 15 - -headings 10_cells: Co+2 CoNTA- Biomass - -chart_title "Kinetic Biodegradation, Cell Growth, and Sorption: Sorbed Species" - -axis_titles "Time, in hours" "Nanomoles per kilogram water" "Biomass, in milligrams per liter" - -axis_scale x_axis 0 75 - -axis_scale y_axis 0 2 - -axis_scale secondary_y_axis 0 0.4 - -plot_concentration_vs t - -start - 10 x = TOTAL_TIME/3600 + 3600/2/3600 - 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 - 30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, line_width = 0, symbol_size = 4 - 40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, line_width = 0, symbol_size = 4 - 50 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4 - -end -end - TRANSPORT First 20 hours have NTA and cobalt in infilling solution - cells 10 - lengths 1 - shifts 20 - time_step 3600 - flow_direction forward - boundary_conditions flux flux - dispersivities .05 - correct_disp true - diffusion_coefficient 0.0 - punch_cells 10 - punch_frequency 1 - print_cells 10 - print_frequency 5 - COPY solution 101 0 # initial column solution becomes influent -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10. - END - TRANSPORT Last 55 hours with background infilling solution - shifts 55 - COPY cell 100 0 # for the 20 cell model... - COPY cell 101 1-20 - END - USER_PUNCH - start - 10 punch TOTAL_TIME/3600 + 3600/4/3600 - 20 punch KIN("Co_sorption")/3.75e3 - 30 punch KIN("CoNta_sorption")/3.75e3 - 40 punch KIN("Biomass") - end - USER_GRAPH 1 - -headings 20_cells: Co+2 CoNTA- HNTA-2 pH - -start - 10 x = TOTAL_TIME/3600 + 3600/4/3600 - 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 - 30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, symbol_size = 0 - 40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, symbol_size = 0 - 50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, symbol_size = 0 - 60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, symbol_size = 0 - -end - USER_GRAPH 2 - -headings 20_cells: Co+2 CoNTA- Biomass - -start - 10 x = TOTAL_TIME/3600 + 3600/4/3600 - 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 - 30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, symbol_size = 0 - 40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, symbol_size = 0 - 60 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, symbol_size = 0 - -end - TRANSPORT First 20 hours have NTA and cobalt in infilling solution - cells 20 - lengths 0.5 - shifts 40 - initial_time 0 - time_step 1800 - flow_direction forward - boundary_conditions flux flux - dispersivities .05 - correct_disp true - diffusion_coefficient 0.0 - punch_cells 20 - punch_frequency 2 - print_cells 20 - print_frequency 10 - COPY cell 101 0 -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. - END -WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH. - - TRANSPORT Last 55 hours with background infilling solution - shifts 110 - END --------------------------------- -End of Run after 14.903 Seconds. --------------------------------- - diff --git a/examples_pc/ex15.sel b/examples_pc/ex15.sel deleted file mode 100644 index 415010bb..00000000 --- a/examples_pc/ex15.sel +++ /dev/null @@ -1,155 +0,0 @@ - sim state soln dist_x time step pH pe m_Nta-3 m_CoNta- m_HNta-2 m_Co+2 hours Co_sorb CoNta_sorb Biomass - 1 transp 10 9.5 0 0 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 5.0000e-001 0.0000e+000 0.0000e+000 0.0000e+000 - 1 transp 10 9.5 3600 1 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 1.5000e+000 0.0000e+000 0.0000e+000 1.3572e-004 - 1 transp 10 9.5 7200 2 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 2.5000e+000 0.0000e+000 0.0000e+000 1.3544e-004 - 1 transp 10 9.5 10800 3 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 3.5000e+000 0.0000e+000 0.0000e+000 1.3515e-004 - 1 transp 10 9.5 14400 4 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 4.5000e+000 0.0000e+000 0.0000e+000 1.3487e-004 - 1 transp 10 9.5 18000 5 6 14.3937 4.1636e-017 4.8355e-019 8.3075e-013 2.3172e-014 5.5000e+000 6.1781e-018 1.4377e-022 1.3459e-004 - 1 transp 10 9.5 21600 6 6.00019 14.3935 5.3586e-015 7.6671e-015 1.0687e-010 2.8548e-012 6.5000e+000 1.0994e-015 2.6066e-018 1.3431e-004 - 1 transp 10 9.5 25200 7 6.00441 14.3893 1.1039e-013 3.4338e-012 2.1803e-009 6.2065e-011 7.5000e+000 2.2731e-014 9.7753e-016 1.3406e-004 - 1 transp 10 9.5 28800 8 6.03587 14.3576 8.7248e-013 1.8088e-010 1.6028e-008 4.1366e-010 8.5000e+000 1.5703e-013 4.8045e-014 1.3399e-004 - 1 transp 10 9.5 32400 9 6.12883 14.264 3.7779e-012 1.9561e-009 5.6030e-008 1.0331e-009 9.5000e+000 4.8525e-013 5.5433e-013 1.3445e-004 - 1 transp 10 9.5 36000 10 6.2369 14.1549 9.6448e-012 8.0004e-009 1.1153e-007 1.6551e-009 1.0500e+001 9.8421e-013 2.4608e-012 1.3556e-004 - 1 transp 10 9.5 39600 11 6.30614 14.0851 1.5152e-011 2.0272e-008 1.4940e-007 2.6695e-009 1.1500e+001 1.7623e-012 6.7849e-012 1.3707e-004 - 1 transp 10 9.5 43200 12 6.35376 14.0371 1.9799e-011 4.1065e-008 1.7494e-007 4.1384e-009 1.2500e+001 2.9364e-012 1.4662e-011 1.3886e-004 - 1 transp 10 9.5 46800 13 6.3909 13.9998 2.3996e-011 7.2616e-008 1.9464e-007 6.0380e-009 1.3500e+001 4.6059e-012 2.7261e-011 1.4085e-004 - 1 transp 10 9.5 50400 14 6.4217 13.9688 2.7923e-011 1.1683e-007 2.1099e-007 8.3484e-009 1.4500e+001 6.8561e-012 4.5675e-011 1.4301e-004 - 1 transp 10 9.5 54000 15 6.44804 13.9423 3.1619e-011 1.7515e-007 2.2486e-007 1.1052e-008 1.5500e+001 9.7615e-012 7.0827e-011 1.4533e-004 - 1 transp 10 9.5 57600 16 6.47097 13.9193 3.5087e-011 2.4844e-007 2.3669e-007 1.4128e-008 1.6500e+001 1.3385e-011 1.0340e-010 1.4778e-004 - 1 transp 10 9.5 61200 17 6.49117 13.8989 3.8321e-011 3.3699e-007 2.4675e-007 1.7546e-008 1.7500e+001 1.7779e-011 1.4381e-010 1.5036e-004 - 1 transp 10 9.5 64800 18 6.50914 13.8808 4.1316e-011 4.4051e-007 2.5526e-007 2.1274e-008 1.8500e+001 2.2982e-011 1.9215e-010 1.5306e-004 - 1 transp 10 9.5 68400 19 6.52519 13.8647 4.4065e-011 5.5820e-007 2.6236e-007 2.5276e-008 1.9500e+001 2.9022e-011 2.4826e-010 1.5586e-004 - 1 transp 10 9.5 72000 20 6.53959 13.8502 4.6562e-011 6.8880e-007 2.6819e-007 2.9517e-008 2.0500e+001 3.5915e-011 3.1170e-010 1.5876e-004 - 2 transp 10 9.5 72000 0 6.53959 13.8502 4.6562e-011 6.8880e-007 2.6819e-007 2.9517e-008 2.0500e+001 0.0000e+000 0.0000e+000 0.0000e+000 - 2 transp 10 9.5 75600 1 6.55254 13.8371 4.8804e-011 8.3068e-007 2.7284e-007 3.3961e-008 2.1500e+001 4.3669e-011 3.8179e-010 1.6174e-004 - 2 transp 10 9.5 79200 2 6.56419 13.8254 5.0791e-011 9.8198e-007 2.7644e-007 3.8576e-008 2.2500e+001 5.2280e-011 4.5769e-010 1.6481e-004 - 2 transp 10 9.5 82800 3 6.57469 13.8148 5.2526e-011 1.1406e-006 2.7905e-007 4.3329e-008 2.3500e+001 6.1739e-011 5.3842e-010 1.6796e-004 - 2 transp 10 9.5 86400 4 6.58413 13.8053 5.4012e-011 1.3046e-006 2.8077e-007 4.8193e-008 2.4500e+001 7.2027e-011 6.2293e-010 1.7117e-004 - 2 transp 10 9.5 90000 5 6.59263 13.7967 5.5256e-011 1.4717e-006 2.8168e-007 5.3142e-008 2.5500e+001 8.3123e-011 7.1013e-010 1.7444e-004 - 2 transp 10 9.5 93600 6 6.60028 13.789 5.6269e-011 1.6400e-006 2.8183e-007 5.8153e-008 2.6500e+001 9.4998e-011 7.9893e-010 1.7778e-004 - 2 transp 10 9.5 97200 7 6.60754 13.7817 5.7056e-011 1.8075e-006 2.8103e-007 6.3208e-008 2.7500e+001 1.0762e-010 8.8826e-010 1.8116e-004 - 2 transp 10 9.5 100800 8 6.61795 13.7713 5.7637e-011 1.9718e-006 2.7717e-007 6.8258e-008 2.8500e+001 1.2096e-010 9.7697e-010 1.8457e-004 - 2 transp 10 9.5 104400 9 6.64212 13.7473 5.8212e-011 2.1299e-006 2.6478e-007 7.3002e-008 2.9500e+001 1.3490e-010 1.0636e-009 1.8791e-004 - 2 transp 10 9.5 108000 10 6.6795 13.7103 5.8949e-011 2.2783e-006 2.4602e-007 7.7114e-008 3.0500e+001 1.4924e-010 1.1465e-009 1.9109e-004 - 2 transp 10 9.5 111600 11 6.69156 13.6985 5.8746e-011 2.4117e-006 2.3846e-007 8.1911e-008 3.1500e+001 1.6415e-010 1.2236e-009 1.9424e-004 - 2 transp 10 9.5 115200 12 6.68638 13.7039 5.7684e-011 2.5260e-006 2.3696e-007 8.7374e-008 3.2500e+001 1.7978e-010 1.2925e-009 1.9741e-004 - 2 transp 10 9.5 118800 13 6.67462 13.7157 5.6097e-011 2.6183e-006 2.3676e-007 9.3127e-008 3.3500e+001 1.9616e-010 1.3514e-009 2.0062e-004 - 2 transp 10 9.5 122400 14 6.66009 13.7304 5.4144e-011 2.6860e-006 2.3630e-007 9.8982e-008 3.4500e+001 2.1330e-010 1.3987e-009 2.0387e-004 - 2 transp 10 9.5 126000 15 6.64373 13.7469 5.1900e-011 2.7276e-006 2.3520e-007 1.0486e-007 3.5500e+001 2.3114e-010 1.4332e-009 2.0716e-004 - 2 transp 10 9.5 129600 16 6.62579 13.7649 4.9419e-011 2.7424e-006 2.3341e-007 1.1072e-007 3.6500e+001 2.4964e-010 1.4540e-009 2.1047e-004 - 2 transp 10 9.5 133200 17 6.60638 13.7845 4.6754e-011 2.7304e-006 2.3091e-007 1.1652e-007 3.7500e+001 2.6875e-010 1.4608e-009 2.1379e-004 - 2 transp 10 9.5 136800 18 6.58562 13.8054 4.3956e-011 2.6927e-006 2.2772e-007 1.2223e-007 3.8500e+001 2.8841e-010 1.4537e-009 2.1712e-004 - 2 transp 10 9.5 140400 19 6.56361 13.8275 4.1075e-011 2.6309e-006 2.2386e-007 1.2780e-007 3.9500e+001 3.0854e-010 1.4333e-009 2.2044e-004 - 2 transp 10 9.5 144000 20 6.54047 13.8508 3.8158e-011 2.5474e-006 2.1934e-007 1.3320e-007 4.0500e+001 3.2906e-010 1.4004e-009 2.2375e-004 - 2 transp 10 9.5 147600 21 6.51631 13.8751 3.5247e-011 2.4449e-006 2.1419e-007 1.3841e-007 4.1500e+001 3.4990e-010 1.3562e-009 2.2702e-004 - 2 transp 10 9.5 151200 22 6.49127 13.9003 3.2379e-011 2.3266e-006 2.0845e-007 1.4337e-007 4.2500e+001 3.7097e-010 1.3021e-009 2.3026e-004 - 2 transp 10 9.5 154800 23 6.46547 13.9262 2.9588e-011 2.1956e-006 2.0213e-007 1.4806e-007 4.3500e+001 3.9217e-010 1.2398e-009 2.3344e-004 - 2 transp 10 9.5 158400 24 6.43907 13.9527 2.6899e-011 2.0552e-006 1.9529e-007 1.5245e-007 4.4500e+001 4.1340e-010 1.1710e-009 2.3656e-004 - 2 transp 10 9.5 162000 25 6.41223 13.9797 2.4336e-011 1.9087e-006 1.8794e-007 1.5649e-007 4.5500e+001 4.3456e-010 1.0972e-009 2.3959e-004 - 2 transp 10 9.5 165600 26 6.38512 14.0069 2.1913e-011 1.7589e-006 1.8013e-007 1.6016e-007 4.6500e+001 4.5554e-010 1.0202e-009 2.4253e-004 - 2 transp 10 9.5 169200 27 6.35794 14.0343 1.9643e-011 1.6088e-006 1.7189e-007 1.6342e-007 4.7500e+001 4.7623e-010 9.4150e-010 2.4537e-004 - 2 transp 10 9.5 172800 28 6.33089 14.0614 1.7532e-011 1.4607e-006 1.6329e-007 1.6624e-007 4.8500e+001 4.9652e-010 8.6254e-010 2.4809e-004 - 2 transp 10 9.5 176400 29 6.30416 14.0883 1.5584e-011 1.3168e-006 1.5436e-007 1.6859e-007 4.9500e+001 5.1630e-010 7.8460e-010 2.5068e-004 - 2 transp 10 9.5 180000 30 6.27797 14.1146 1.3798e-011 1.1788e-006 1.4516e-007 1.7047e-007 5.0500e+001 5.3545e-010 7.0877e-010 2.5312e-004 - 2 transp 10 9.5 183600 31 6.25252 14.1402 1.2170e-011 1.0482e-006 1.3576e-007 1.7185e-007 5.1500e+001 5.5388e-010 6.3597e-010 2.5541e-004 - 2 transp 10 9.5 187200 32 6.228 14.1648 1.0695e-011 9.2591e-007 1.2623e-007 1.7274e-007 5.2500e+001 5.7148e-010 5.6693e-010 2.5754e-004 - 2 transp 10 9.5 190800 33 6.20459 14.1883 9.3648e-012 8.1273e-007 1.1666e-007 1.7316e-007 5.3500e+001 5.8818e-010 5.0219e-010 2.5949e-004 - 2 transp 10 9.5 194400 34 6.18244 14.2105 8.1717e-012 7.0904e-007 1.0712e-007 1.7312e-007 5.4500e+001 6.0391e-010 4.4212e-010 2.6127e-004 - 2 transp 10 9.5 198000 35 6.16167 14.2314 7.1059e-012 6.1497e-007 9.7713e-008 1.7268e-007 5.5500e+001 6.1861e-010 3.8695e-010 2.6286e-004 - 2 transp 10 9.5 201600 36 6.14237 14.2508 6.1578e-012 5.3042e-007 8.8524e-008 1.7187e-007 5.6500e+001 6.3226e-010 3.3676e-010 2.6427e-004 - 2 transp 10 9.5 205200 37 6.12459 14.2686 5.3178e-012 4.5509e-007 7.9641e-008 1.7075e-007 5.7500e+001 6.4483e-010 2.9149e-010 2.6550e-004 - 2 transp 10 9.5 208800 38 6.10837 14.2849 4.5763e-012 3.8853e-007 7.1145e-008 1.6940e-007 5.8500e+001 6.5634e-010 2.5101e-010 2.6655e-004 - 2 transp 10 9.5 212400 39 6.09369 14.2996 3.9244e-012 3.3017e-007 6.3107e-008 1.6787e-007 5.9500e+001 6.6679e-010 2.1511e-010 2.6742e-004 - 2 transp 10 9.5 216000 40 6.08053 14.3129 3.3534e-012 2.7937e-007 5.5584e-008 1.6623e-007 6.0500e+001 6.7624e-010 1.8349e-010 2.6813e-004 - 2 transp 10 9.5 219600 41 6.06883 14.3246 2.8552e-012 2.3545e-007 4.8619e-008 1.6454e-007 6.1500e+001 6.8474e-010 1.5585e-010 2.6869e-004 - 2 transp 10 9.5 223200 42 6.05851 14.335 2.4224e-012 1.9772e-007 4.2241e-008 1.6286e-007 6.2500e+001 6.9233e-010 1.3184e-010 2.6910e-004 - 2 transp 10 9.5 226800 43 6.04948 14.3441 2.0479e-012 1.6548e-007 3.6461e-008 1.6123e-007 6.3500e+001 6.9911e-010 1.1112e-010 2.6938e-004 - 2 transp 10 9.5 230400 44 6.04163 14.3519 1.7253e-012 1.3809e-007 3.1277e-008 1.5969e-007 6.4500e+001 7.0513e-010 9.3326e-011 2.6955e-004 - 2 transp 10 9.5 234000 45 6.03487 14.3587 1.4485e-012 1.1491e-007 2.6672e-008 1.5827e-007 6.5500e+001 7.1047e-010 7.8132e-011 2.6960e-004 - 2 transp 10 9.5 237600 46 6.02908 14.3645 1.2122e-012 9.5378e-008 2.2620e-008 1.5699e-007 6.6500e+001 7.1521e-010 6.5220e-011 2.6957e-004 - 2 transp 10 9.5 241200 47 6.02415 14.3695 1.0113e-012 7.8988e-008 1.9086e-008 1.5585e-007 6.7500e+001 7.1941e-010 5.4292e-011 2.6945e-004 - 2 transp 10 9.5 244800 48 6.01999 14.3737 8.4110e-013 6.5277e-008 1.6027e-008 1.5485e-007 6.8500e+001 7.2315e-010 4.5082e-011 2.6926e-004 - 2 transp 10 9.5 248400 49 6.01648 14.3772 6.9760e-013 5.3842e-008 1.3400e-008 1.5400e-007 6.9500e+001 7.2648e-010 3.7348e-011 2.6901e-004 - 2 transp 10 9.5 252000 50 6.01355 14.3801 5.7705e-013 4.4330e-008 1.1160e-008 1.5328e-007 7.0500e+001 7.2947e-010 3.0873e-011 2.6870e-004 - 2 transp 10 9.5 255600 51 6.01111 14.3826 4.7615e-013 3.6437e-008 9.2604e-009 1.5268e-007 7.1500e+001 7.3215e-010 2.5469e-011 2.6836e-004 - 2 transp 10 9.5 259200 52 6.00908 14.3846 3.9198e-013 2.9901e-008 7.6592e-009 1.5220e-007 7.2500e+001 7.3458e-010 2.0972e-011 2.6798e-004 - 2 transp 10 9.5 262800 53 6.00741 14.3863 3.2200e-013 2.4501e-008 6.3161e-009 1.5182e-007 7.3500e+001 7.3678e-010 1.7238e-011 2.6756e-004 - 2 transp 10 9.5 266400 54 6.00603 14.3877 2.6398e-013 2.0046e-008 5.1944e-009 1.5152e-007 7.4500e+001 7.3880e-010 1.4145e-011 2.6713e-004 - 2 transp 10 9.5 270000 55 6.0049 14.3888 2.1600e-013 1.6379e-008 4.2615e-009 1.5130e-007 7.5500e+001 7.4066e-010 1.1589e-011 2.6667e-004 - 3 transp 20 9.75 0 0 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 2.5000e-001 0.0000e+000 0.0000e+000 0.0000e+000 - 3 transp 20 9.75 3600 2 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 1.2500e+000 0.0000e+000 0.0000e+000 1.3572e-004 - 3 transp 20 9.75 7200 4 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 2.2500e+000 0.0000e+000 0.0000e+000 1.3544e-004 - 3 transp 20 9.75 10800 6 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 3.2500e+000 0.0000e+000 0.0000e+000 1.3515e-004 - 3 transp 20 9.75 14400 8 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 4.2500e+000 0.0000e+000 0.0000e+000 1.3487e-004 - 3 transp 20 9.75 18000 10 6 14.3937 1.5238e-020 5.3050e-026 3.0404e-016 6.9464e-018 5.2500e+000 6.1742e-022 4.9718e-030 1.3459e-004 - 3 transp 20 9.75 21600 12 6.00001 14.3937 1.5975e-016 4.1405e-018 3.1874e-012 5.1715e-014 6.2500e+000 6.9697e-018 4.6156e-022 1.3431e-004 - 3 transp 20 9.75 25200 14 6.00099 14.3927 2.2502e-014 7.4018e-014 4.4795e-010 6.5633e-012 7.2500e+000 1.1424e-015 1.0363e-017 1.3404e-004 - 3 transp 20 9.75 28800 16 6.0195 14.3741 4.3142e-013 2.8750e-011 8.2301e-009 1.3296e-010 8.2500e+000 2.6874e-014 4.0925e-015 1.3383e-004 - 3 transp 20 9.75 32400 18 6.0982 14.2948 2.5897e-012 6.9410e-010 4.1215e-008 5.3477e-010 9.2500e+000 1.5046e-013 1.1367e-013 1.3395e-004 - 3 transp 20 9.75 36000 20 6.20728 14.1848 7.5082e-012 3.8106e-009 9.2952e-008 1.0126e-009 1.0250e+001 4.0151e-013 7.6561e-013 1.3465e-004 - 3 transp 20 9.75 39600 22 6.28545 14.1059 1.3116e-011 1.1318e-008 1.3563e-007 1.7217e-009 1.1250e+001 8.1923e-013 2.6789e-012 1.3586e-004 - 3 transp 20 9.75 43200 24 6.33761 14.0534 1.7886e-011 2.5308e-008 1.6402e-007 2.8233e-009 1.2250e+001 1.4963e-012 6.7447e-012 1.3740e-004 - 3 transp 20 9.75 46800 26 6.37759 14.0132 2.2122e-011 4.8085e-008 1.8503e-007 4.3370e-009 1.3250e+001 2.5327e-012 1.4004e-011 1.3918e-004 - 3 transp 20 9.75 50400 28 6.41058 13.98 2.6101e-011 8.1880e-008 2.0233e-007 6.2593e-009 1.4250e+001 4.0203e-012 2.5577e-011 1.4114e-004 - 3 transp 20 9.75 54000 30 6.43869 13.9517 2.9881e-011 1.2863e-007 2.1712e-007 8.5892e-009 1.5250e+001 6.0449e-012 4.2563e-011 1.4326e-004 - 3 transp 20 9.75 57600 32 6.46311 13.9271 3.3464e-011 1.8983e-007 2.2986e-007 1.1319e-008 1.6250e+001 8.6853e-012 6.5952e-011 1.4553e-004 - 3 transp 20 9.75 61200 34 6.48462 13.9055 3.6842e-011 2.6645e-007 2.4084e-007 1.4430e-008 1.7250e+001 1.2011e-011 9.6546e-011 1.4793e-004 - 3 transp 20 9.75 64800 36 6.50373 13.8863 4.0006e-011 3.5884e-007 2.5026e-007 1.7897e-008 1.8250e+001 1.6082e-011 1.3490e-010 1.5046e-004 - 3 transp 20 9.75 68400 38 6.52082 13.8691 4.2945e-011 4.6679e-007 2.5828e-007 2.1688e-008 1.9250e+001 2.0945e-011 1.8130e-010 1.5310e-004 - 3 transp 20 9.75 72000 40 6.53617 13.8536 4.5647e-011 5.8950e-007 2.6500e-007 2.5768e-008 2.0250e+001 2.6637e-011 2.3572e-010 1.5584e-004 - 4 transp 20 9.75 72000 0 6.53617 13.8536 4.5647e-011 5.8950e-007 2.6500e-007 2.5768e-008 2.0250e+001 0.0000e+000 0.0000e+000 0.0000e+000 - 4 transp 20 9.75 75600 2 6.54997 13.8397 4.8105e-011 7.2569e-007 2.7053e-007 3.0100e-008 2.1250e+001 3.3180e-011 2.9788e-010 1.5869e-004 - 4 transp 20 9.75 79200 4 6.5624 13.8272 5.0312e-011 8.7369e-007 2.7496e-007 3.4649e-008 2.2250e+001 4.0590e-011 3.6721e-010 1.6162e-004 - 4 transp 20 9.75 82800 6 6.57359 13.8159 5.2265e-011 1.0315e-006 2.7837e-007 3.9378e-008 2.3250e+001 4.8869e-011 4.4295e-010 1.6463e-004 - 4 transp 20 9.75 86400 8 6.58366 13.8058 5.3964e-011 1.1969e-006 2.8083e-007 4.4255e-008 2.4250e+001 5.8011e-011 5.2415e-010 1.6773e-004 - 4 transp 20 9.75 90000 10 6.5927 13.7967 5.5412e-011 1.3677e-006 2.8242e-007 4.9249e-008 2.5250e+001 6.8003e-011 6.0975e-010 1.7089e-004 - 4 transp 20 9.75 93600 12 6.60083 13.7885 5.6614e-011 1.5416e-006 2.8320e-007 5.4332e-008 2.6250e+001 7.8824e-011 6.9861e-010 1.7412e-004 - 4 transp 20 9.75 97200 14 6.60819 13.7811 5.7579e-011 1.7164e-006 2.8319e-007 5.9478e-008 2.7250e+001 9.0448e-011 7.8957e-010 1.7741e-004 - 4 transp 20 9.75 100800 16 6.61729 13.7719 5.8329e-011 1.8898e-006 2.8092e-007 6.4646e-008 2.8250e+001 1.0284e-010 8.8146e-010 1.8074e-004 - 4 transp 20 9.75 104400 18 6.63937 13.75 5.9056e-011 2.0592e-006 2.7033e-007 6.9572e-008 2.9250e+001 1.1593e-010 9.7301e-010 1.8406e-004 - 4 transp 20 9.75 108000 20 6.67423 13.7155 5.9914e-011 2.2213e-006 2.5310e-007 7.3975e-008 3.0250e+001 1.2955e-010 1.0628e-009 1.8727e-004 - 4 transp 20 9.75 111600 22 6.69436 13.6956 6.0179e-011 2.3715e-006 2.4271e-007 7.8630e-008 3.1250e+001 1.4366e-010 1.1489e-009 1.9039e-004 - 4 transp 20 9.75 115200 24 6.69321 13.697 5.9460e-011 2.5051e-006 2.4044e-007 8.4061e-008 3.2250e+001 1.5844e-010 1.2293e-009 1.9351e-004 - 4 transp 20 9.75 118800 26 6.68242 13.7079 5.8084e-011 2.6182e-006 2.4079e-007 8.9940e-008 3.3250e+001 1.7400e-010 1.3019e-009 1.9668e-004 - 4 transp 20 9.75 122400 28 6.6682 13.7222 5.6285e-011 2.7080e-006 2.4110e-007 9.5995e-008 3.4250e+001 1.9036e-010 1.3646e-009 1.9991e-004 - 4 transp 20 9.75 126000 30 6.65201 13.7385 5.4150e-011 2.7717e-006 2.4076e-007 1.0213e-007 3.5250e+001 2.0749e-010 1.4157e-009 2.0318e-004 - 4 transp 20 9.75 129600 32 6.63414 13.7565 5.1734e-011 2.8078e-006 2.3968e-007 1.0829e-007 3.6250e+001 2.2538e-010 1.4540e-009 2.0649e-004 - 4 transp 20 9.75 133200 34 6.6147 13.7761 4.9089e-011 2.8156e-006 2.3784e-007 1.1444e-007 3.7250e+001 2.4397e-010 1.4782e-009 2.0984e-004 - 4 transp 20 9.75 136800 36 6.59379 13.7972 4.6268e-011 2.7951e-006 2.3522e-007 1.2054e-007 3.8250e+001 2.6322e-010 1.4881e-009 2.1320e-004 - 4 transp 20 9.75 140400 38 6.57153 13.8196 4.3324e-011 2.7475e-006 2.3185e-007 1.2653e-007 3.9250e+001 2.8306e-010 1.4833e-009 2.1658e-004 - 4 transp 20 9.75 144000 40 6.54802 13.8432 4.0310e-011 2.6746e-006 2.2771e-007 1.3239e-007 4.0250e+001 3.0343e-010 1.4644e-009 2.1995e-004 - 4 transp 20 9.75 147600 42 6.52337 13.868 3.7273e-011 2.5790e-006 2.2285e-007 1.3806e-007 4.1250e+001 3.2424e-010 1.4320e-009 2.2331e-004 - 4 transp 20 9.75 151200 44 6.49771 13.8938 3.4256e-011 2.4638e-006 2.1728e-007 1.4350e-007 4.2250e+001 3.4543e-010 1.3874e-009 2.2665e-004 - 4 transp 20 9.75 154800 46 6.47118 13.9205 3.1300e-011 2.3322e-006 2.1104e-007 1.4867e-007 4.3250e+001 3.6688e-010 1.3320e-009 2.2994e-004 - 4 transp 20 9.75 158400 48 6.44394 13.9479 2.8437e-011 2.1880e-006 2.0415e-007 1.5352e-007 4.4250e+001 3.8850e-010 1.2674e-009 2.3319e-004 - 4 transp 20 9.75 162000 50 6.41614 13.9758 2.5695e-011 2.0348e-006 1.9666e-007 1.5801e-007 4.5250e+001 4.1019e-010 1.1955e-009 2.3636e-004 - 4 transp 20 9.75 165600 52 6.38799 14.0041 2.3095e-011 1.8760e-006 1.8860e-007 1.6208e-007 4.6250e+001 4.3182e-010 1.1179e-009 2.3946e-004 - 4 transp 20 9.75 169200 54 6.35969 14.0325 2.0653e-011 1.7151e-006 1.8001e-007 1.6570e-007 4.7250e+001 4.5328e-010 1.0367e-009 2.4246e-004 - 4 transp 20 9.75 172800 56 6.33146 14.0609 1.8380e-011 1.5551e-006 1.7095e-007 1.6882e-007 4.8250e+001 4.7444e-010 9.5339e-010 2.4534e-004 - 4 transp 20 9.75 176400 58 6.30355 14.0889 1.6280e-011 1.3985e-006 1.6148e-007 1.7140e-007 4.9250e+001 4.9517e-010 8.6976e-010 2.4810e-004 - 4 transp 20 9.75 180000 60 6.27619 14.1164 1.4356e-011 1.2478e-006 1.5165e-007 1.7343e-007 5.0250e+001 5.1535e-010 7.8721e-010 2.5073e-004 - 4 transp 20 9.75 183600 62 6.24962 14.1431 1.2605e-011 1.1048e-006 1.4156e-007 1.7487e-007 5.1250e+001 5.3485e-010 7.0701e-010 2.5319e-004 - 4 transp 20 9.75 187200 64 6.22407 14.1687 1.1022e-011 9.7077e-007 1.3127e-007 1.7574e-007 5.2250e+001 5.5355e-010 6.3021e-010 2.5549e-004 - 4 transp 20 9.75 190800 66 6.19973 14.1932 9.5976e-012 8.4680e-007 1.2090e-007 1.7604e-007 5.3250e+001 5.7134e-010 5.5765e-010 2.5761e-004 - 4 transp 20 9.75 194400 68 6.17678 14.2162 8.3242e-012 7.3347e-007 1.1055e-007 1.7581e-007 5.4250e+001 5.8813e-010 4.8993e-010 2.5955e-004 - 4 transp 20 9.75 198000 70 6.15536 14.2377 7.1909e-012 6.3103e-007 1.0033e-007 1.7509e-007 5.5250e+001 6.0384e-010 4.2747e-010 2.6129e-004 - 4 transp 20 9.75 201600 72 6.13556 14.2576 6.1871e-012 5.3940e-007 9.0349e-008 1.7395e-007 5.6250e+001 6.1843e-010 3.7051e-010 2.6284e-004 - 4 transp 20 9.75 205200 74 6.11746 14.2758 5.3019e-012 4.5826e-007 8.0718e-008 1.7246e-007 5.7250e+001 6.3185e-010 3.1909e-010 2.6418e-004 - 4 transp 20 9.75 208800 76 6.10107 14.2923 4.5247e-012 3.8709e-007 7.1536e-008 1.7070e-007 5.8250e+001 6.4410e-010 2.7315e-010 2.6534e-004 - 4 transp 20 9.75 212400 78 6.08637 14.307 3.8454e-012 3.2523e-007 6.2889e-008 1.6875e-007 5.9250e+001 6.5521e-010 2.3247e-010 2.6630e-004 - 4 transp 20 9.75 216000 80 6.07332 14.3201 3.2542e-012 2.7189e-007 5.4844e-008 1.6671e-007 6.0250e+001 6.6519e-010 1.9677e-010 2.6709e-004 - 4 transp 20 9.75 219600 82 6.06184 14.3316 2.7422e-012 2.2626e-007 4.7453e-008 1.6463e-007 6.1250e+001 6.7412e-010 1.6570e-010 2.6770e-004 - 4 transp 20 9.75 223200 84 6.05183 14.3417 2.3008e-012 1.8750e-007 4.0743e-008 1.6260e-007 6.2250e+001 6.8205e-010 1.3887e-010 2.6816e-004 - 4 transp 20 9.75 226800 86 6.04319 14.3504 1.9223e-012 1.5479e-007 3.4723e-008 1.6067e-007 6.3250e+001 6.8906e-010 1.1587e-010 2.6847e-004 - 4 transp 20 9.75 230400 88 6.03578 14.3578 1.5993e-012 1.2734e-007 2.9385e-008 1.5887e-007 6.4250e+001 6.9524e-010 9.6273e-011 2.6865e-004 - 4 transp 20 9.75 234000 90 6.02949 14.3641 1.3251e-012 1.0442e-007 2.4703e-008 1.5724e-007 6.5250e+001 7.0068e-010 7.9687e-011 2.6872e-004 - 4 transp 20 9.75 237600 92 6.02419 14.3694 1.0936e-012 8.5385e-008 2.0638e-008 1.5578e-007 6.6250e+001 7.0546e-010 6.5726e-011 2.6869e-004 - 4 transp 20 9.75 241200 94 6.01975 14.3739 8.9916e-013 6.9632e-008 1.7143e-008 1.5452e-007 6.7250e+001 7.0967e-010 5.4034e-011 2.6856e-004 - 4 transp 20 9.75 244800 96 6.01606 14.3776 7.3665e-013 5.6647e-008 1.4164e-008 1.5343e-007 6.8250e+001 7.1338e-010 4.4288e-011 2.6837e-004 - 4 transp 20 9.75 248400 98 6.01301 14.3807 6.0148e-013 4.5978e-008 1.1647e-008 1.5252e-007 6.9250e+001 7.1667e-010 3.6198e-011 2.6811e-004 - 4 transp 20 9.75 252000 100 6.0105 14.3832 4.8955e-013 3.7239e-008 9.5346e-009 1.5177e-007 7.0250e+001 7.1959e-010 2.9508e-011 2.6779e-004 - 4 transp 20 9.75 255600 102 6.00844 14.3853 3.9728e-013 3.0100e-008 7.7742e-009 1.5117e-007 7.1250e+001 7.2221e-010 2.3996e-011 2.6744e-004 - 4 transp 20 9.75 259200 104 6.00677 14.3869 3.2151e-013 2.4282e-008 6.3157e-009 1.5069e-007 7.2250e+001 7.2457e-010 1.9469e-011 2.6704e-004 - 4 transp 20 9.75 262800 106 6.00542 14.3883 2.5952e-013 1.9553e-008 5.1139e-009 1.5033e-007 7.3250e+001 7.2672e-010 1.5761e-011 2.6662e-004 - 4 transp 20 9.75 266400 108 6.00432 14.3894 2.0897e-013 1.5716e-008 4.1282e-009 1.5006e-007 7.4250e+001 7.2869e-010 1.2733e-011 2.6617e-004 - 4 transp 20 9.75 270000 110 6.00344 14.3903 1.6789e-013 1.2610e-008 3.3234e-009 1.4987e-007 7.5250e+001 7.3050e-010 1.0267e-011 2.6570e-004 diff --git a/examples_pc/ex15a.out b/examples_pc/ex15a.out deleted file mode 100644 index cd4b64c0..00000000 --- a/examples_pc/ex15a.out +++ /dev/null @@ -1,195 +0,0 @@ - Input file: ..\examples\ex15a - Output file: ex15a.out -Database file: ..\examples\ex15.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption - *********** - PLEASE NOTE: This problem requires database file ex15.dat!! - *********** - PRINT - reset false - status false - SOLUTION 0 Pulse solution with NTA and cobalt - units umol/L - pH 6 - C .49 - O(0) 62.5 - Nta 5.23 - Co 5.23 - Na 1000 - Cl 1000 - SOLUTION 1-10 Background solution initially filling column - units umol/L - pH 6 - C .49 - O(0) 62.5 - Na 1000 - Cl 1000 - COPY solution 0 100 # for use later on, and in - COPY solution 1 101 # 20 cells model - END - RATES Rate expressions for the four kinetic reactions - HNTA-2 - start - 10 Ks = 7.64e-7 - 20 Ka = 6.25e-6 - 30 qm = 1.407e-3/3600 - 40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2")) - 50 f2 = MOL("O2")/(Ka + MOL("O2")) - 60 rate = -qm * KIN("Biomass") * f1 * f2 - 70 moles = rate * TIME - 80 PUT(rate, 1) # save the rate for use in Biomass rate calculation - 90 SAVE moles - end - Biomass - start - 10 Y = 65.14 - 20 b = 0.00208/3600 - 30 rate = GET(1) # uses rate calculated in HTNA-2 rate calculation - 40 rate = -Y*rate -b*M - 50 moles = -rate * TIME - 60 if (M + moles) < 0 then moles = -M - 70 SAVE moles - end - Co_sorption - start - 10 km = 1/3600 - 20 kd = 5.07e-3 - 30 solids = 3.75e3 - 40 rate = -km*(MOL("Co+2") - (M/solids)/kd) - 50 moles = rate * TIME - 60 if (M - moles) < 0 then moles = M - 70 SAVE moles - end - CoNta_sorption - start - 10 km = 1/3600 - 20 kd = 5.33e-4 - 30 solids = 3.75e3 - 40 rate = -km*(MOL("CoNta-") - (M/solids)/kd) - 50 moles = rate * TIME - 60 if (M - moles) < 0 then moles = M - 70 SAVE moles - end - KINETICS 1-10 Four kinetic reactions for all cells - HNTA-2 - formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1. - Biomass - formula H 0.0 - m 1.36e-4 - Co_sorption - formula CoCl2 - m 0.0 - tol 1e-11 - CoNta_sorption - formula NaCoNta - m 0.0 - tol 1e-11 - COPY kinetics 1 101 # to use with 20 cells - END - SELECTED_OUTPUT - file ex15.sel - molalities Nta-3 CoNta- HNta-2 Co+2 - USER_PUNCH - headings hours Co_sorb CoNta_sorb Biomass - start - 10 punch TOTAL_TIME/3600 + 3600/2/3600 - 20 punch KIN("Co_sorption")/3.75e3 - 30 punch KIN("CoNta_sorption")/3.75e3 - 40 punch KIN("Biomass") - end - USER_GRAPH Example 15A - -headings 10_cells: Co+2 CoNTA- HNTA-2 pH - -chart_title "Example 15" - -axis_titles "Time / hours" "umol / kgw" "pH" - -axis_scale x_axis 0 75 - -axis_scale y_axis 0 4 - -axis_scale secondary_y_axis 5.799 6.8 0.2 0.1 - -plot_concentration_vs t - -start - 10 x = TOTAL_TIME/3600 + 3600/2/3600 - 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 - 30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, line_width = 0, symbol_size = 4 - 40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, line_width = 0, symbol_size = 4 - 50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, line_width = 0, symbol_size = 4 - 60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4 - -end - TRANSPORT First 20 hours have NTA and cobalt in infilling solution - cells 10 - lengths 1 - shifts 20 - time_step 3600 - flow_direction forward - boundary_conditions flux flux - dispersivities .05 - correct_disp true - diffusion_coefficient 0.0 - punch_cells 10 - punch_frequency 1 - print_cells 10 - print_frequency 5 - COPY solution 101 0 # initial column solution becomes influent -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10. - END - TRANSPORT Last 55 hours with background infilling solution - shifts 55 - COPY cell 100 0 # for the 20 cell model... - COPY cell 101 1-20 - END - USER_PUNCH - start - 10 punch TOTAL_TIME/3600 + 3600/4/3600 - 20 punch KIN("Co_sorption")/3.75e3 - 30 punch KIN("CoNta_sorption")/3.75e3 - 40 punch KIN("Biomass") - end - USER_GRAPH - -headings 20_cells: Co+2 CoNTA- HNTA-2 pH - -start - 10 x = TOTAL_TIME/3600 + 3600/4/3600 - 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 - 30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, symbol_size = 0 - 40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, symbol_size = 0 - 50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, symbol_size = 0 - 60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, symbol_size = 0 - -end - TRANSPORT First 20 hours have NTA and cobalt in infilling solution - cells 20 - lengths 0.5 - shifts 40 - initial_time 0 - time_step 1800 - flow_direction forward - boundary_conditions flux flux - dispersivities .05 - correct_disp true - diffusion_coefficient 0.0 - punch_cells 20 - punch_frequency 2 - print_cells 20 - print_frequency 10 - COPY cell 101 0 -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. - END -WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH. - - TRANSPORT Last 55 hours with background infilling solution - shifts 110 - END --------------------------------- -End of Run after 15.074 Seconds. --------------------------------- - diff --git a/examples_pc/ex15b.out b/examples_pc/ex15b.out deleted file mode 100644 index 746e9021..00000000 --- a/examples_pc/ex15b.out +++ /dev/null @@ -1,192 +0,0 @@ - Input file: ..\examples\ex15b - Output file: ex15b.out -Database file: ..\examples\ex15.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption - *********** - PLEASE NOTE: This problem requires database file ex15.dat!! - *********** - PRINT - reset false - status false - SOLUTION 0 Pulse solution with NTA and cobalt - units umol/L - pH 6 - C .49 - O(0) 62.5 - Nta 5.23 - Co 5.23 - Na 1000 - Cl 1000 - SOLUTION 1-10 Background solution initially filling column - units umol/L - pH 6 - C .49 - O(0) 62.5 - Na 1000 - Cl 1000 - COPY solution 0 100 # to use with 20 cells - COPY solution 1 101 - END - RATES Rate expressions for the four kinetic reactions - HNTA-2 - start - 10 Ks = 7.64e-7 - 20 Ka = 6.25e-6 - 30 qm = 1.407e-3/3600 - 40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2")) - 50 f2 = MOL("O2")/(Ka + MOL("O2")) - 60 rate = -qm * KIN("Biomass") * f1 * f2 - 70 moles = rate * TIME - 80 PUT(rate, 1) # save the rate for use in Biomass rate calculation - 90 SAVE moles - end - Biomass - start - 10 Y = 65.14 - 20 b = 0.00208/3600 - 30 rate = GET(1) # uses rate calculated in HTNA-2 rate calculation - 40 rate = -Y*rate -b*M - 50 moles = -rate * TIME - 60 if (M + moles) < 0 then moles = -M - 70 SAVE moles - end - Co_sorption - start - 10 km = 1/3600 - 20 kd = 5.07e-3 - 30 solids = 3.75e3 - 40 rate = -km*(MOL("Co+2") - (M/solids)/kd) - 50 moles = rate * TIME - 60 if (M - moles) < 0 then moles = M - 70 SAVE moles - end - CoNta_sorption - start - 10 km = 1/3600 - 20 kd = 5.33e-4 - 30 solids = 3.75e3 - 40 rate = -km*(MOL("CoNta-") - (M/solids)/kd) - 50 moles = rate * TIME - 60 if (M - moles) < 0 then moles = M - 70 SAVE moles - end - KINETICS 1-10 Four kinetic reactions for all cells - HNTA-2 - formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1. - Biomass - formula H 0.0 - m 1.36e-4 - Co_sorption - formula CoCl2 - m 0.0 - tol 1e-11 - CoNta_sorption - formula NaCoNta - m 0.0 - tol 1e-11 - COPY kinetics 1 101 # to use with 20 cells - END - SELECTED_OUTPUT - file ex15.sel - molalities Nta-3 CoNta- HNta-2 Co+2 - USER_PUNCH - headings hours Co_sorb CoNta_sorb Biomass - start - 10 punch TOTAL_TIME/3600 + 3600/2/3600 - 20 punch KIN("Co_sorption")/3.75e3 - 30 punch KIN("CoNta_sorption")/3.75e3 - 40 punch KIN("Biomass") - end - TRANSPORT First 20 hours have NTA and cobalt in infilling solution - cells 10 - lengths 1 - shifts 20 - time_step 3600 - flow_direction forward - boundary_conditions flux flux - dispersivities .05 - correct_disp true - diffusion_coefficient 0.0 - punch_cells 10 - punch_frequency 1 - print_cells 10 - print_frequency 5 - warnings false - USER_GRAPH Example 15B -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10. - -headings 10_cells: Co+2 CoNTA- Biomass - -chart_title "Example 15, Sorbed Species" - -axis_titles "Time / hours" "nmol / kgw" "Biomass / (mg/L)" - -axis_scale x_axis 0 75 - -axis_scale y_axis 0 2 - -axis_scale secondary_y_axis 0 0.4 - -plot_concentration_vs t - -start - 10 x = TOTAL_TIME/3600 + 3600/2/3600 - 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 - 30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, line_width = 0, symbol_size = 4 - 40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, line_width = 0, symbol_size = 4 - 50 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4 - -end - COPY solution 101 0 - END - TRANSPORT Last 55 hours with background infilling solution - shifts 55 - COPY cell 100 0 - COPY cell 101 1-20 - END - USER_PUNCH - start - 10 punch TOTAL_TIME/3600 + 3600/4/3600 - 20 punch KIN("Co_sorption")/3.75e3 - 30 punch KIN("CoNta_sorption")/3.75e3 - 40 punch KIN("Biomass") - end - TRANSPORT First 20 hours have NTA and cobalt in infilling solution - cells 20 - lengths 0.5 - shifts 40 - initial_time 0 - time_step 1800 - flow_direction forward - boundary_conditions flux flux - dispersivities .05 - correct_disp true - diffusion_coefficient 0.0 - punch_cells 20 - punch_frequency 2 - print_cells 20 - print_frequency 10 - USER_GRAPH -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. - -headings 20_cells: Co+2 CoNTA- Biomass - -start - 10 x = TOTAL_TIME/3600 + 3600/4/3600 - 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 - 30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, symbol_size = 0 - 40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, symbol_size = 0 - 60 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, symbol_size = 0 - -end - COPY cell 101 0 - END - TRANSPORT Last 55 hours with background infilling solution - shifts 110 - END --------------------------------- -End of Run after 15.023 Seconds. --------------------------------- - diff --git a/examples_pc/ex16.out b/examples_pc/ex16.out deleted file mode 100644 index 2d293730..00000000 --- a/examples_pc/ex16.out +++ /dev/null @@ -1,443 +0,0 @@ - Input file: ..\examples\ex16 - Output file: ex16.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 16.--Inverse modeling of Sierra springs - SOLUTION_SPREAD - units mmol/L - Number pH Si Ca Mg Na K Alkalinity S(6) Cl - 1 6.2 0.273 0.078 0.029 0.134 0.028 0.328 0.01 0.014 - 2 6.8 0.41 0.26 0.071 0.259 0.04 0.895 0.025 0.03 - INVERSE_MODELING 1 - solutions 1 2 - uncertainty 0.025 - range - phases - Halite - Gypsum - Kaolinite precip - Ca-montmorillonite precip - CO2(g) - Calcite - Chalcedony precip - Biotite dissolve - Plagioclase dissolve - balances - Ca 0.05 0.025 - PHASES - Biotite - KMg3AlSi3O10(OH)2 + 6H+ + 4H2O = K+ + 3Mg+2 + Al(OH)4- + 3H4SiO4 - log_k 0.0 # No log_k, Inverse modeling only - Plagioclase - Na0.62Ca0.38Al1.38Si2.62O8 + 5.52 H+ + 2.48H2O = 0.62Na+ + 0.38Ca+2 + 1.38Al+3 + 2.62H4SiO4 - log_k 0.0 # No log_k, inverse modeling only - END ------ -TITLE ------ - - Example 16.--Inverse modeling of Sierra springs - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Alkalinity 3.280e-004 3.280e-004 - Ca 7.800e-005 7.800e-005 - Cl 1.400e-005 1.400e-005 - K 2.800e-005 2.800e-005 - Mg 2.900e-005 2.900e-005 - Na 1.340e-004 1.340e-004 - S(6) 1.000e-005 1.000e-005 - Si 2.730e-004 2.730e-004 - -----------------------------Description of solution---------------------------- - - pH = 6.200 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 37 - Density (g/cm3) = 0.99708 - Volume (L) = 1.00305 - Activity of water = 1.000 - Ionic strength = 4.851e-004 - Mass of water (kg) = 1.000e+000 - Total carbon (mol/kg) = 7.824e-004 - Total CO2 (mol/kg) = 7.824e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.400e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.90 - Iterations = 8 - Total H = 1.110139e+002 - Total O = 5.550924e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 6.465e-007 6.310e-007 -6.189 -6.200 -0.011 0.00 - OH- 1.645e-008 1.604e-008 -7.784 -7.795 -0.011 -4.12 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -C(4) 7.824e-004 - CO2 4.539e-004 4.539e-004 -3.343 -3.343 0.000 30.26 - HCO3- 3.280e-004 3.200e-004 -3.484 -3.495 -0.011 24.58 - CaHCO3+ 2.939e-007 2.867e-007 -6.532 -6.543 -0.011 9.66 - NaHCO3 1.049e-007 1.049e-007 -6.979 -6.979 0.000 19.41 - MgHCO3+ 1.003e-007 9.778e-008 -6.999 -7.010 -0.011 5.47 - CO3-2 2.627e-008 2.378e-008 -7.581 -7.624 -0.043 -4.41 - CaCO3 2.806e-009 2.806e-009 -8.552 -8.552 0.000 -14.60 - MgCO3 5.927e-010 5.927e-010 -9.227 -9.227 0.000 -17.09 - NaCO3- 1.422e-011 1.387e-011 -10.847 -10.858 -0.011 -0.67 -Ca 7.800e-005 - Ca+2 7.760e-005 7.023e-005 -4.110 -4.153 -0.043 -18.17 - CaHCO3+ 2.939e-007 2.867e-007 -6.532 -6.543 -0.011 9.66 - CaSO4 1.111e-007 1.111e-007 -6.954 -6.954 0.000 7.50 - CaCO3 2.806e-009 2.806e-009 -8.552 -8.552 0.000 -14.60 - CaOH+ 1.894e-011 1.847e-011 -10.723 -10.733 -0.011 (0) - CaHSO4+ 4.724e-013 4.606e-013 -12.326 -12.337 -0.011 (0) -Cl 1.400e-005 - Cl- 1.400e-005 1.365e-005 -4.854 -4.865 -0.011 18.07 -H(0) 5.636e-024 - H2 2.818e-024 2.818e-024 -23.550 -23.550 0.000 28.61 -K 2.800e-005 - K+ 2.800e-005 2.730e-005 -4.553 -4.564 -0.011 9.00 - KSO4- 1.749e-009 1.706e-009 -8.757 -8.768 -0.011 (0) -Mg 2.900e-005 - Mg+2 2.885e-005 2.612e-005 -4.540 -4.583 -0.043 -21.86 - MgHCO3+ 1.003e-007 9.778e-008 -6.999 -7.010 -0.011 5.47 - MgSO4 5.444e-008 5.445e-008 -7.264 -7.264 0.000 5.84 - MgCO3 5.927e-010 5.927e-010 -9.227 -9.227 0.000 -17.09 - MgOH+ 1.541e-010 1.503e-010 -9.812 -9.823 -0.011 (0) -Na 1.340e-004 - Na+ 1.339e-004 1.306e-004 -3.873 -3.884 -0.011 -1.40 - NaHCO3 1.049e-007 1.049e-007 -6.979 -6.979 0.000 19.41 - NaSO4- 5.967e-009 5.820e-009 -8.224 -8.235 -0.011 18.41 - NaCO3- 1.422e-011 1.387e-011 -10.847 -10.858 -0.011 -0.67 - NaOH 2.095e-022 2.095e-022 -21.679 -21.679 0.000 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -45.280 -45.280 0.000 30.40 -S(6) 1.000e-005 - SO4-2 9.827e-006 8.892e-006 -5.008 -5.051 -0.043 13.98 - CaSO4 1.111e-007 1.111e-007 -6.954 -6.954 0.000 7.50 - MgSO4 5.444e-008 5.445e-008 -7.264 -7.264 0.000 5.84 - NaSO4- 5.967e-009 5.820e-009 -8.224 -8.235 -0.011 18.41 - KSO4- 1.749e-009 1.706e-009 -8.757 -8.768 -0.011 (0) - HSO4- 5.594e-010 5.455e-010 -9.252 -9.263 -0.011 40.27 - CaHSO4+ 4.724e-013 4.606e-013 -12.326 -12.337 -0.011 (0) -Si 2.730e-004 - H4SiO4 2.729e-004 2.730e-004 -3.564 -3.564 0.000 52.08 - H3SiO4- 6.542e-008 6.379e-008 -7.184 -7.195 -0.011 27.96 - H2SiO4-2 7.598e-015 6.877e-015 -14.119 -14.163 -0.043 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -4.93 -9.20 -4.28 CaSO4 - Aragonite -3.44 -11.78 -8.34 CaCO3 - Calcite -3.30 -11.78 -8.48 CaCO3 - Chalcedony -0.01 -3.56 -3.55 SiO2 - Chrysotile -15.88 16.32 32.20 Mg3Si2O5(OH)4 - CO2(g) -1.88 -3.34 -1.46 CO2 - Dolomite -6.89 -23.98 -17.09 CaMg(CO3)2 - Gypsum -4.62 -9.20 -4.58 CaSO4:2H2O - H2(g) -20.45 -23.55 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -10.32 -8.75 1.57 NaCl - O2(g) -42.39 -45.28 -2.89 O2 - Quartz 0.42 -3.56 -3.98 SiO2 - Sepiolite -10.82 4.94 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -13.72 4.94 18.66 Mg2Si3O7.5OH:3H2O - SiO2(a) -0.85 -3.56 -2.71 SiO2 - Sylvite -10.33 -9.43 0.90 KCl - Talc -12.20 9.20 21.40 Mg3Si4O10(OH)2 - - -Initial solution 2. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Alkalinity 8.951e-004 8.951e-004 - Ca 2.600e-004 2.600e-004 - Cl 3.000e-005 3.000e-005 - K 4.000e-005 4.000e-005 - Mg 7.101e-005 7.101e-005 - Na 2.590e-004 2.590e-004 - S(6) 2.500e-005 2.500e-005 - Si 4.100e-004 4.100e-004 - -----------------------------Description of solution---------------------------- - - pH = 6.800 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 95 - Density (g/cm3) = 0.99713 - Volume (L) = 1.00309 - Activity of water = 1.000 - Ionic strength = 1.313e-003 - Mass of water (kg) = 1.000e+000 - Total carbon (mol/kg) = 1.199e-003 - Total CO2 (mol/kg) = 1.199e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.400e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.73 - Iterations = 7 - Total H = 1.110150e+002 - Total O = 5.551125e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.647e-007 1.585e-007 -6.783 -6.800 -0.017 0.00 - OH- 6.652e-008 6.386e-008 -7.177 -7.195 -0.018 -4.10 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -C(4) 1.199e-003 - HCO3- 8.903e-004 8.554e-004 -3.050 -3.068 -0.017 24.60 - CO2 3.047e-004 3.048e-004 -3.516 -3.516 0.000 30.26 - CaHCO3+ 2.483e-006 2.387e-006 -5.605 -5.622 -0.017 9.68 - MgHCO3+ 6.231e-007 5.983e-007 -6.205 -6.223 -0.018 5.48 - NaHCO3 5.333e-007 5.334e-007 -6.273 -6.273 0.000 19.41 - CO3-2 2.970e-007 2.531e-007 -6.527 -6.597 -0.069 -4.35 - CaCO3 9.296e-008 9.298e-008 -7.032 -7.032 0.000 -14.60 - MgCO3 1.443e-008 1.444e-008 -7.841 -7.841 0.000 -17.09 - NaCO3- 2.921e-010 2.807e-010 -9.534 -9.552 -0.017 -0.66 -Ca 2.600e-004 - Ca+2 2.567e-004 2.187e-004 -3.591 -3.660 -0.070 -18.13 - CaHCO3+ 2.483e-006 2.387e-006 -5.605 -5.622 -0.017 9.68 - CaSO4 7.909e-007 7.911e-007 -6.102 -6.102 0.000 7.50 - CaCO3 9.296e-008 9.298e-008 -7.032 -7.032 0.000 -14.60 - CaOH+ 2.385e-010 2.290e-010 -9.623 -9.640 -0.018 (0) - CaHSO4+ 8.584e-013 8.242e-013 -12.066 -12.084 -0.018 (0) -Cl 3.000e-005 - Cl- 3.000e-005 2.880e-005 -4.523 -4.541 -0.018 18.08 -H(0) 3.555e-025 - H2 1.778e-025 1.778e-025 -24.750 -24.750 0.000 28.61 -K 4.000e-005 - K+ 4.000e-005 3.840e-005 -4.398 -4.416 -0.018 9.01 - KSO4- 5.713e-009 5.489e-009 -8.243 -8.260 -0.017 (0) -Mg 7.101e-005 - Mg+2 7.008e-005 5.977e-005 -4.154 -4.224 -0.069 -21.81 - MgHCO3+ 6.231e-007 5.983e-007 -6.205 -6.223 -0.018 5.48 - MgSO4 2.850e-007 2.851e-007 -6.545 -6.545 0.000 5.84 - MgCO3 1.443e-008 1.444e-008 -7.841 -7.841 0.000 -17.09 - MgOH+ 1.424e-009 1.369e-009 -8.846 -8.864 -0.017 (0) -Na 2.590e-004 - Na+ 2.585e-004 2.482e-004 -3.588 -3.605 -0.018 -1.38 - NaHCO3 5.333e-007 5.334e-007 -6.273 -6.273 0.000 19.41 - NaSO4- 2.635e-008 2.531e-008 -7.579 -7.597 -0.017 18.44 - NaCO3- 2.921e-010 2.807e-010 -9.534 -9.552 -0.017 -0.66 - NaOH 1.585e-021 1.585e-021 -20.800 -20.800 0.000 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -42.880 -42.880 0.000 30.40 -S(6) 2.500e-005 - SO4-2 2.389e-005 2.035e-005 -4.622 -4.692 -0.070 14.03 - CaSO4 7.909e-007 7.911e-007 -6.102 -6.102 0.000 7.50 - MgSO4 2.850e-007 2.851e-007 -6.545 -6.545 0.000 5.84 - NaSO4- 2.635e-008 2.531e-008 -7.579 -7.597 -0.017 18.44 - KSO4- 5.713e-009 5.489e-009 -8.243 -8.260 -0.017 (0) - HSO4- 3.265e-010 3.135e-010 -9.486 -9.504 -0.018 40.28 - CaHSO4+ 8.584e-013 8.242e-013 -12.066 -12.084 -0.018 (0) -Si 4.100e-004 - H4SiO4 4.096e-004 4.098e-004 -3.388 -3.387 0.000 52.08 - H3SiO4- 3.970e-007 3.812e-007 -6.401 -6.419 -0.018 27.98 - H2SiO4-2 1.920e-013 1.636e-013 -12.717 -12.786 -0.069 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -4.07 -8.35 -4.28 CaSO4 - Aragonite -1.92 -10.26 -8.34 CaCO3 - Calcite -1.78 -10.26 -8.48 CaCO3 - Chalcedony 0.16 -3.39 -3.55 SiO2 - Chrysotile -10.85 21.35 32.20 Mg3Si2O5(OH)4 - CO2(g) -2.06 -3.52 -1.46 CO2 - Dolomite -3.99 -21.08 -17.09 CaMg(CO3)2 - Gypsum -3.77 -8.35 -4.58 CaSO4:2H2O - H2(g) -21.65 -24.75 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -9.72 -8.15 1.57 NaCl - O2(g) -39.99 -42.88 -2.89 O2 - Quartz 0.59 -3.39 -3.98 SiO2 - Sepiolite -7.17 8.59 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -10.07 8.59 18.66 Mg2Si3O7.5OH:3H2O - SiO2(a) -0.68 -3.39 -2.71 SiO2 - Sylvite -9.86 -8.96 0.90 KCl - Talc -6.82 14.58 21.40 Mg3Si4O10(OH)2 - - ---------------------------------------------- -Beginning of inverse modeling 1 calculations. ---------------------------------------------- - -Using Cl1 standard precision optimization routine. - -Solution 1: - - Input Delta Input+Delta - pH 6.200e+000 + 0.000e+000 = 6.200e+000 - Al 0.000e+000 + 0.000e+000 = 0.000e+000 - Alkalinity 3.280e-004 + 8.200e-006 = 3.362e-004 - C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 - C(4) 7.824e-004 + 0.000e+000 = 7.824e-004 - Ca 7.800e-005 + -2.550e-006 = 7.545e-005 - Cl 1.400e-005 + 0.000e+000 = 1.400e-005 - H(0) 0.000e+000 + 0.000e+000 = 0.000e+000 - K 2.800e-005 + -7.000e-007 = 2.730e-005 - Mg 2.900e-005 + 0.000e+000 = 2.900e-005 - Na 1.340e-004 + 0.000e+000 = 1.340e-004 - O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 - S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000 - S(6) 1.000e-005 + 0.000e+000 = 1.000e-005 - Si 2.730e-004 + 0.000e+000 = 2.730e-004 - -Solution 2: - - Input Delta Input+Delta - pH 6.800e+000 + 0.000e+000 = 6.800e+000 - Al 0.000e+000 + 0.000e+000 = 0.000e+000 - Alkalinity 8.951e-004 + -1.480e-005 = 8.803e-004 - C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 - C(4) 1.199e-003 + 0.000e+000 = 1.199e-003 - Ca 2.600e-004 + 0.000e+000 = 2.600e-004 - Cl 3.000e-005 + 0.000e+000 = 3.000e-005 - H(0) 0.000e+000 + 0.000e+000 = 0.000e+000 - K 4.000e-005 + 1.000e-006 = 4.100e-005 - Mg 7.101e-005 + -8.979e-007 = 7.011e-005 - Na 2.590e-004 + 0.000e+000 = 2.590e-004 - O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 - S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000 - S(6) 2.500e-005 + 0.000e+000 = 2.500e-005 - Si 4.100e-004 + 0.000e+000 = 4.100e-004 - -Solution fractions: Minimum Maximum - Solution 1 1.000e+000 1.000e+000 1.000e+000 - Solution 2 1.000e+000 1.000e+000 1.000e+000 - -Phase mole transfers: Minimum Maximum - Halite 1.600e-005 1.490e-005 1.710e-005 NaCl - Gypsum 1.500e-005 1.413e-005 1.588e-005 CaSO4:2H2O - Kaolinite -3.392e-005 -5.587e-005 -1.224e-005 Al2Si2O5(OH)4 -Ca-Montmorillon -8.090e-005 -1.100e-004 -5.154e-005 Ca0.165Al2.33Si3.67O10(OH)2 - CO2(g) 3.006e-004 2.362e-004 3.655e-004 CO2 - Calcite 1.161e-004 1.007e-004 1.309e-004 CaCO3 - Biotite 1.370e-005 1.317e-005 1.370e-005 KMg3AlSi3O10(OH)2 - Plagioclase 1.758e-004 1.582e-004 1.935e-004 Na0.62Ca0.38Al1.38Si2.62O8 - -Redox mole transfers: - -Sum of residuals (epsilons in documentation): 4.821e+000 -Sum of delta/uncertainty limit: 4.821e+000 -Maximum fractional error in element concentration: 3.269e-002 - -Model contains minimum number of phases. -=============================================================================== - - -Solution 1: - - Input Delta Input+Delta - pH 6.200e+000 + 0.000e+000 = 6.200e+000 - Al 0.000e+000 + 0.000e+000 = 0.000e+000 - Alkalinity 3.280e-004 + 8.200e-006 = 3.362e-004 - C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 - C(4) 7.824e-004 + 0.000e+000 = 7.824e-004 - Ca 7.800e-005 + -2.550e-006 = 7.545e-005 - Cl 1.400e-005 + 0.000e+000 = 1.400e-005 - H(0) 0.000e+000 + 0.000e+000 = 0.000e+000 - K 2.800e-005 + -7.000e-007 = 2.730e-005 - Mg 2.900e-005 + 0.000e+000 = 2.900e-005 - Na 1.340e-004 + 0.000e+000 = 1.340e-004 - O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 - S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000 - S(6) 1.000e-005 + 0.000e+000 = 1.000e-005 - Si 2.730e-004 + 0.000e+000 = 2.730e-004 - -Solution 2: - - Input Delta Input+Delta - pH 6.800e+000 + 0.000e+000 = 6.800e+000 - Al 0.000e+000 + 0.000e+000 = 0.000e+000 - Alkalinity 8.951e-004 + -1.480e-005 = 8.803e-004 - C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 - C(4) 1.199e-003 + 0.000e+000 = 1.199e-003 - Ca 2.600e-004 + 0.000e+000 = 2.600e-004 - Cl 3.000e-005 + 0.000e+000 = 3.000e-005 - H(0) 0.000e+000 + 0.000e+000 = 0.000e+000 - K 4.000e-005 + 1.000e-006 = 4.100e-005 - Mg 7.101e-005 + -8.980e-007 = 7.011e-005 - Na 2.590e-004 + 0.000e+000 = 2.590e-004 - O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 - S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000 - S(6) 2.500e-005 + 0.000e+000 = 2.500e-005 - Si 4.100e-004 + 0.000e+000 = 4.100e-004 - -Solution fractions: Minimum Maximum - Solution 1 1.000e+000 1.000e+000 1.000e+000 - Solution 2 1.000e+000 1.000e+000 1.000e+000 - -Phase mole transfers: Minimum Maximum - Halite 1.600e-005 1.490e-005 1.710e-005 NaCl - Gypsum 1.500e-005 1.413e-005 1.588e-005 CaSO4:2H2O - Kaolinite -1.282e-004 -1.403e-004 -1.159e-004 Al2Si2O5(OH)4 - CO2(g) 3.140e-004 2.490e-004 3.794e-004 CO2 - Calcite 1.028e-004 8.680e-005 1.182e-004 CaCO3 - Chalcedony -1.084e-004 -1.473e-004 -6.906e-005 SiO2 - Biotite 1.370e-005 1.317e-005 1.370e-005 KMg3AlSi3O10(OH)2 - Plagioclase 1.758e-004 1.582e-004 1.935e-004 Na0.62Ca0.38Al1.38Si2.62O8 - -Redox mole transfers: - -Sum of residuals (epsilons in documentation): 4.821e+000 -Sum of delta/uncertainty limit: 4.821e+000 -Maximum fractional error in element concentration: 3.269e-002 - -Model contains minimum number of phases. -=============================================================================== - - -Summary of inverse modeling: - - Number of models found: 2 - Number of minimal models found: 2 - Number of infeasible sets of phases saved: 20 - Number of calls to cl1: 62 ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - -------------------------------- -End of Run after 0.589 Seconds. -------------------------------- - diff --git a/examples_pc/ex17.out b/examples_pc/ex17.out deleted file mode 100644 index 79e80127..00000000 --- a/examples_pc/ex17.out +++ /dev/null @@ -1,359 +0,0 @@ - Input file: ..\examples\ex17 - Output file: ex17.out -Database file: ..\database\pitzer.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - PITZER - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 17.--Inverse modeling of Black Sea water evaporation - SOLUTION 1 Black Sea water - units mg/L - density 1.014 - pH 8.0 # estimated - Ca 233 - Mg 679 - Na 5820 - K 193 - S(6) 1460 - Cl 10340 - Br 35 - C 1 CO2(g) -3.5 - SOLUTION 2 Composition during halite precipitation - units mg/L - density 1.271 - pH 5.0 # estimated - Ca 0.0 - Mg 50500 - Na 55200 - K 15800 - S(6) 76200 - Cl 187900 - Br 2670 - C 1 CO2(g) -3.5 - INVERSE_MODELING - solutions 1 2 - uncertainties .025 - range - balances - Br - K - Mg - phases - H2O(g) pre - Calcite pre - CO2(g) pre - Gypsum pre - Halite pre - Glauberite pre - Polyhalite pre - END ------ -TITLE ------ - - Example 17.--Inverse modeling of Black Sea water evaporation - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. Black Sea water - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 4.401e-004 4.401e-004 - C 8.453e-004 8.453e-004 Equilibrium with CO2(g) - Ca 5.841e-003 5.841e-003 - Cl 2.930e-001 2.930e-001 - K 4.960e-003 4.960e-003 - Mg 2.807e-002 2.807e-002 - Na 2.544e-001 2.544e-001 - S(6) 1.527e-002 1.527e-002 - -----------------------------Description of solution---------------------------- - - pH = 8.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 31362 - Density (g/cm3) = 1.01094 - Volume (L) = 1.00889 - Activity of water = 0.990 - Ionic strength = 3.752e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 8.684e-004 - Total CO2 (mol/kg) = 8.453e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 9 - Gamma iterations = 3 - Osmotic coefficient = 0.89851 - Density of water = 0.99706 - Total H = 1.110132e+002 - Total O = 5.556983e+001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.663e-006 9.977e-007 -5.779 -6.001 -0.222 -2.99 - H+ 1.290e-008 1.000e-008 -7.889 -8.000 -0.111 0.00 - H2O 5.551e+001 9.903e-001 1.744 -0.004 0.000 18.07 -Br 4.401e-004 - Br- 4.401e-004 3.004e-004 -3.356 -3.522 -0.166 25.36 -C(4) 8.453e-004 - HCO3- 8.044e-004 4.944e-004 -3.095 -3.306 -0.211 25.95 - CO3-2 1.612e-005 2.264e-006 -4.793 -5.645 -0.853 -1.27 - MgCO3 1.441e-005 1.441e-005 -4.841 -4.841 0.000 -17.09 - CO2 1.036e-005 1.096e-005 -4.985 -4.960 0.024 30.26 -Ca 5.841e-003 - Ca+2 5.841e-003 1.473e-003 -2.233 -2.832 -0.598 -16.97 -Cl 2.930e-001 - Cl- 2.930e-001 1.960e-001 -0.533 -0.708 -0.175 18.61 -K 4.960e-003 - K+ 4.960e-003 3.418e-003 -2.305 -2.466 -0.162 9.48 -Mg 2.807e-002 - Mg+2 2.805e-002 7.511e-003 -1.552 -2.124 -0.572 -20.69 - MgCO3 1.441e-005 1.441e-005 -4.841 -4.841 0.000 -17.09 - MgOH+ 1.244e-006 1.155e-006 -5.905 -5.938 -0.032 (0) -Na 2.544e-001 - Na+ 2.544e-001 1.836e-001 -0.595 -0.736 -0.142 -0.79 -S(6) 1.527e-002 - SO4-2 1.527e-002 2.117e-003 -1.816 -2.674 -0.858 17.27 - HSO4- 2.952e-009 2.017e-009 -8.530 -8.695 -0.165 40.79 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -1.28 -5.51 -4.22 CaSO4 - Aragonite -0.26 -8.48 -8.22 CaCO3 - Arcanite -5.83 -7.61 -1.78 K2SO4 - Bischofite -8.02 -3.57 4.46 MgCl2:6H2O - Bloedite -6.62 -8.96 -2.35 Na2Mg(SO4)2:4H2O - Brucite -3.25 -14.13 -10.88 Mg(OH)2 - Burkeite -14.64 -15.41 -0.77 Na6CO3(SO4)2 - Calcite -0.07 -8.48 -8.41 CaCO3 - Carnallite -11.07 -6.74 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 0.84 -16.25 -17.08 CaMg(CO3)2 - Epsomite -2.95 -4.83 -1.88 MgSO4:7H2O - Gaylussite -6.19 -15.62 -9.42 CaNa2(CO3)2:5H2O - Glaserite -9.68 -13.48 -3.80 NaK3(SO4)2 - Glauberite -4.41 -9.65 -5.25 Na2Ca(SO4)2 - Gypsum -0.93 -5.51 -4.58 CaSO4:2H2O - H2O(g) -1.51 -0.00 1.50 H2O - Halite -3.01 -1.44 1.57 NaCl - Hexahydrite -3.19 -4.82 -1.63 MgSO4:6H2O - Kainite -7.79 -7.99 -0.19 KMgClSO4:3H2O - Kalicinite -6.05 -16.11 -10.06 KHCO3 - Kieserite -4.68 -4.80 -0.12 MgSO4:H2O - Labile_S -8.14 -13.81 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -3.93 -4.82 -0.89 MgSO4:4H2O - Leonite -8.44 -12.42 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.06 -7.77 -7.83 MgCO3 - Mirabilite -2.98 -4.19 -1.21 Na2SO4:10H2O - Misenite -75.64 -86.45 -10.81 K8H6(SO4)7 - Nahcolite -3.64 -14.38 -10.74 NaHCO3 - Natron -6.34 -7.16 -0.82 Na2CO3:10H2O - Nesquehonite -2.62 -7.78 -5.17 MgCO3:3H2O - Pentahydrite -3.53 -4.82 -1.28 MgSO4:5H2O - Pirssonite -6.37 -15.60 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -9.68 -23.43 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.64 -14.83 -5.19 Ca(OH)2 - Schoenite -8.10 -12.43 -4.33 K2Mg(SO4)2:6H2O - Sylvite -4.07 -3.17 0.90 KCl - Syngenite -5.67 -13.12 -7.45 K2Ca(SO4)2:H2O - Trona -10.12 -21.51 -11.38 Na3H(CO3)2:2H2O - - -Initial solution 2. Composition during halite precipitation - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 3.785e-002 3.785e-002 - C 7.206e-006 7.206e-006 Equilibrium with CO2(g) - Cl 6.004e+000 6.004e+000 - K 4.578e-001 4.578e-001 - Mg 2.354e+000 2.354e+000 - Na 2.720e+000 2.720e+000 - S(6) 8.986e-001 8.986e-001 - -----------------------------Description of solution---------------------------- - - pH = 5.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 598313 - Density (g/cm3) = 1.26987 - Volume (L) = 1.17915 - Activity of water = 0.681 - Ionic strength = 1.111e+001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 7.758e-006 - Total CO2 (mol/kg) = 7.206e-006 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 4.629e-002 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.29 - Iterations = 16 - Gamma iterations = 7 - Osmotic coefficient = 1.71249 - Density of water = 0.99706 - Total H = 1.110124e+002 - Total O = 5.910065e+001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 5.602e-007 1.000e-005 -6.252 -5.000 1.252 0.00 - OH- 1.205e-008 6.857e-010 -7.919 -9.164 -1.245 9.31 - H2O 5.551e+001 6.806e-001 1.744 -0.167 0.000 18.07 -Br 3.785e-002 - Br- 3.785e-002 4.950e-002 -1.422 -1.305 0.116 27.92 -C(4) 7.206e-006 - HCO3- 4.558e-006 3.398e-007 -5.341 -6.469 -1.128 47.51 - CO2 2.575e-006 1.096e-005 -5.589 -4.960 0.629 30.26 - MgCO3 6.713e-008 6.713e-008 -7.173 -7.173 0.000 -17.09 - CO3-2 5.877e-009 1.556e-012 -8.231 -11.808 -3.577 14.84 -Cl 6.004e+000 - Cl- 6.004e+000 4.512e+000 0.778 0.654 -0.124 20.71 -K 4.578e-001 - K+ 4.578e-001 4.785e-001 -0.339 -0.320 0.019 14.34 -Mg 2.354e+000 - Mg+2 2.354e+000 5.091e+001 0.372 1.707 1.335 -15.59 - MgOH+ 6.271e-006 5.379e-006 -5.203 -5.269 -0.067 (0) - MgCO3 6.713e-008 6.713e-008 -7.173 -7.173 0.000 -17.09 -Na 2.720e+000 - Na+ 2.720e+000 8.671e+000 0.435 0.938 0.503 2.74 -S(6) 8.986e-001 - SO4-2 8.986e-001 2.260e-003 -0.046 -2.646 -2.599 31.36 - HSO4- 2.669e-006 2.153e-006 -5.574 -5.667 -0.093 42.44 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Arcanite -1.51 -3.29 -1.78 K2SO4 - Bischofite -2.44 2.01 4.46 MgCl2:6H2O - Bloedite -0.03 -2.38 -2.35 Na2Mg(SO4)2:4H2O - Brucite -5.74 -16.62 -10.88 Mg(OH)2 - Burkeite -10.70 -11.47 -0.77 Na6CO3(SO4)2 - Carnallite -1.98 2.35 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Epsomite -0.23 -2.11 -1.88 MgSO4:7H2O - Glaserite -1.51 -5.31 -3.80 NaK3(SO4)2 - H2O(g) -1.67 -0.17 1.50 H2O - Halite 0.02 1.59 1.57 NaCl - Hexahydrite -0.31 -1.94 -1.63 MgSO4:6H2O - Kainite -0.91 -1.11 -0.19 KMgClSO4:3H2O - Kalicinite -7.07 -17.13 -10.06 KHCO3 - Kieserite -0.98 -1.11 -0.12 MgSO4:H2O - Leonhardite -0.72 -1.61 -0.89 MgSO4:4H2O - Leonite -0.91 -4.89 -3.98 K2Mg(SO4)2:4H2O - Magnesite -2.27 -10.10 -7.83 MgCO3 - Mirabilite -1.23 -2.44 -1.21 Na2SO4:10H2O - Misenite -40.28 -51.08 -10.81 K8H6(SO4)7 - Nahcolite -5.13 -15.87 -10.74 NaHCO3 - Natron -10.78 -11.60 -0.82 Na2CO3:10H2O - Nesquehonite -5.44 -10.60 -5.17 MgCO3:3H2O - Pentahydrite -0.49 -1.77 -1.28 MgSO4:5H2O - Schoenite -0.90 -5.23 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.57 0.33 0.90 KCl - Trona -14.75 -26.14 -11.38 Na3H(CO3)2:2H2O - - ---------------------------------------------- -Beginning of inverse modeling 1 calculations. ---------------------------------------------- - -Using Cl1 standard precision optimization routine. - -Solution 1: Black Sea water - - Input Delta Input+Delta - pH 8.000e+000 + 0.000e+000 = 8.000e+000 - Alkalinity 8.684e-004 + 0.000e+000 = 8.684e-004 - Br 4.401e-004 + 0.000e+000 = 4.401e-004 - C(4) 8.453e-004 + 0.000e+000 = 8.453e-004 - Ca 5.841e-003 + 0.000e+000 = 5.841e-003 - Cl 2.930e-001 + 8.006e-004 = 2.938e-001 - K 4.960e-003 + 1.034e-004 = 5.063e-003 - Mg 2.807e-002 + -7.018e-004 = 2.737e-002 - Na 2.544e-001 + 0.000e+000 = 2.544e-001 - S(6) 1.527e-002 + 7.486e-005 = 1.535e-002 - -Solution 2: Composition during halite precipitation - - Input Delta Input+Delta - pH 5.000e+000 + 0.000e+000 = 5.000e+000 - Alkalinity 7.758e-006 + -1.940e-007 = 7.564e-006 - Br 3.785e-002 + 9.440e-004 = 3.880e-002 - C(4) 7.206e-006 + 1.802e-007 = 7.387e-006 - Ca 0.000e+000 + 0.000e+000 = 0.000e+000 - Cl 6.004e+000 + 1.501e-001 = 6.154e+000 - K 4.578e-001 + -1.144e-002 = 4.464e-001 - Mg 2.354e+000 + 5.884e-002 = 2.413e+000 - Na 2.720e+000 + -4.642e-002 = 2.674e+000 - S(6) 8.986e-001 + -2.247e-002 = 8.761e-001 - -Solution fractions: Minimum Maximum - Solution 1 8.815e+001 8.780e+001 8.815e+001 - Solution 2 1.000e+000 1.000e+000 1.000e+000 - -Phase mole transfers: Minimum Maximum - H2O(g) -4.837e+003 -4.817e+003 -4.817e+003 H2O - Calcite -3.827e-002 -3.923e-002 -3.716e-002 CaCO3 - CO2(g) -3.624e-002 -3.906e-002 -3.328e-002 CO2 - Gypsum -4.767e-001 -4.905e-001 -4.609e-001 CaSO4:2H2O - Halite -1.975e+001 -2.033e+001 -1.901e+001 NaCl - -Redox mole transfers: - -Sum of residuals (epsilons in documentation): 1.923e+002 -Sum of delta/uncertainty limit: 9.820e+000 -Maximum fractional error in element concentration: 2.500e-002 - -Model contains minimum number of phases. -=============================================================================== - - -Summary of inverse modeling: - - Number of models found: 1 - Number of minimal models found: 1 - Number of infeasible sets of phases saved: 11 - Number of calls to cl1: 29 ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - -------------------------------- -End of Run after 0.593 Seconds. -------------------------------- - diff --git a/examples_pc/ex17b.out b/examples_pc/ex17b.out deleted file mode 100644 index b171fa9b..00000000 --- a/examples_pc/ex17b.out +++ /dev/null @@ -1,3667 +0,0 @@ - Input file: ..\examples\ex17b - Output file: ex17b.out -Database file: ..\database\pitzer.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - PITZER - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - SOLUTION 1 Black Sea water - units mg/L - density 1.014 - pH 8.0 # estimated - Ca 233 - Mg 679 - Na 5820 - K 193 - S(6) 1460 - Cl 10340 - Br 35 - C 1 CO2(g) -3.5 - EQUILIBRIUM_PHASES - CO2(g) -3.5 10 - Calcite 0 0 - Gypsum 0 0 - Anhydrite 0 0 - Glauberite 0 0 - Polyhalite 0 0 - Epsomite 0 0 - Kieserite 0 0 - Hexahydrite 0 0 - Halite 0 0 - Bischofite 0 0 - Carnallite 0 0 - USER_GRAPH Example 17B - -head H2O Na K Mg Ca Cl SO4 Calcite Gypsum Anhydrite Halite Glauberite Polyhalite - -init false - -axis_scale x_axis 0 100 - -axis_scale y_axis -5 1. 1 - -axis_scale sy_axis -5 10 5 100 - -axis_titles "Concentration factor" "Log(Molality)" "Log(Moles of solid)" - -chart_title "Evaporating Black Sea water" - -start - 10 graph_x 1 / tot("water") - 20 graph_y log10(tot("Na")), log10(tot("K")), log10(tot("Mg")), log10(tot("Ca")), log10(tot("Cl")), log10(tot("S")) - 30 if equi("Calcite") > 1e-5 then graph_sy log10(equi("Calcite")) else graph_sy -5 - 35 if equi("Gypsum") > 1e-5 then graph_sy log10(equi("Gypsum")) else graph_sy -5 - 40 if equi("Anhydrite") > 1e-5 then graph_sy log10(equi("Anhydrite")) else graph_sy -5 - 50 if equi("Halite") > 1e-5 then graph_sy log10(equi("Halite")) else graph_sy -5 - 60 if equi("Glauberite") > 1e-5 then graph_sy log10(equi("Glauberite")) else graph_sy -5 - 70 if equi("Polyhalite") > 1e-5 then graph_sy log10(equi("Polyhalite")) else graph_sy -5 - 80 if STEP_NO > 20 THEN PRINT "x", "Na", "K", "Mg", "Ca", "Cl", "S" - 90 if STEP_NO > 20 THEN PRINT 1 / tot("water"), (tot("Na")), (tot("K")), (tot("Mg")), (tot("Ca")), (tot("Cl")), (tot("S")) - -end - REACTION - H2O -1 - 0 36 3*4 6*1 2*0.25 0.176 4*0.05 5*0.03 - INCREMENTAL_REACTIONS true - END -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. Black Sea water - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 4.401e-004 4.401e-004 - C 8.453e-004 8.453e-004 Equilibrium with CO2(g) - Ca 5.841e-003 5.841e-003 - Cl 2.930e-001 2.930e-001 - K 4.960e-003 4.960e-003 - Mg 2.807e-002 2.807e-002 - Na 2.544e-001 2.544e-001 - S(6) 1.527e-002 1.527e-002 - -----------------------------Description of solution---------------------------- - - pH = 8.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 31362 - Density (g/cm3) = 1.01094 - Volume (L) = 1.00889 - Activity of water = 0.990 - Ionic strength = 3.752e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 8.684e-004 - Total CO2 (mol/kg) = 8.453e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 9 - Gamma iterations = 3 - Osmotic coefficient = 0.89851 - Density of water = 0.99706 - Total H = 1.110132e+002 - Total O = 5.556983e+001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.663e-006 9.977e-007 -5.779 -6.001 -0.222 -2.99 - H+ 1.290e-008 1.000e-008 -7.889 -8.000 -0.111 0.00 - H2O 5.551e+001 9.903e-001 1.744 -0.004 0.000 18.07 -Br 4.401e-004 - Br- 4.401e-004 3.004e-004 -3.356 -3.522 -0.166 25.36 -C(4) 8.453e-004 - HCO3- 8.044e-004 4.944e-004 -3.095 -3.306 -0.211 25.95 - CO3-2 1.612e-005 2.264e-006 -4.793 -5.645 -0.853 -1.27 - MgCO3 1.441e-005 1.441e-005 -4.841 -4.841 0.000 -17.09 - CO2 1.036e-005 1.096e-005 -4.985 -4.960 0.024 30.26 -Ca 5.841e-003 - Ca+2 5.841e-003 1.473e-003 -2.233 -2.832 -0.598 -16.97 -Cl 2.930e-001 - Cl- 2.930e-001 1.960e-001 -0.533 -0.708 -0.175 18.61 -K 4.960e-003 - K+ 4.960e-003 3.418e-003 -2.305 -2.466 -0.162 9.48 -Mg 2.807e-002 - Mg+2 2.805e-002 7.511e-003 -1.552 -2.124 -0.572 -20.69 - MgCO3 1.441e-005 1.441e-005 -4.841 -4.841 0.000 -17.09 - MgOH+ 1.244e-006 1.155e-006 -5.905 -5.938 -0.032 (0) -Na 2.544e-001 - Na+ 2.544e-001 1.836e-001 -0.595 -0.736 -0.142 -0.79 -S(6) 1.527e-002 - SO4-2 1.527e-002 2.117e-003 -1.816 -2.674 -0.858 17.27 - HSO4- 2.952e-009 2.017e-009 -8.530 -8.695 -0.165 40.79 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -1.28 -5.51 -4.22 CaSO4 - Aragonite -0.26 -8.48 -8.22 CaCO3 - Arcanite -5.83 -7.61 -1.78 K2SO4 - Bischofite -8.02 -3.57 4.46 MgCl2:6H2O - Bloedite -6.62 -8.96 -2.35 Na2Mg(SO4)2:4H2O - Brucite -3.25 -14.13 -10.88 Mg(OH)2 - Burkeite -14.64 -15.41 -0.77 Na6CO3(SO4)2 - Calcite -0.07 -8.48 -8.41 CaCO3 - Carnallite -11.07 -6.74 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 0.84 -16.25 -17.08 CaMg(CO3)2 - Epsomite -2.95 -4.83 -1.88 MgSO4:7H2O - Gaylussite -6.19 -15.62 -9.42 CaNa2(CO3)2:5H2O - Glaserite -9.68 -13.48 -3.80 NaK3(SO4)2 - Glauberite -4.41 -9.65 -5.25 Na2Ca(SO4)2 - Gypsum -0.93 -5.51 -4.58 CaSO4:2H2O - H2O(g) -1.51 -0.00 1.50 H2O - Halite -3.01 -1.44 1.57 NaCl - Hexahydrite -3.19 -4.82 -1.63 MgSO4:6H2O - Kainite -7.79 -7.99 -0.19 KMgClSO4:3H2O - Kalicinite -6.05 -16.11 -10.06 KHCO3 - Kieserite -4.68 -4.80 -0.12 MgSO4:H2O - Labile_S -8.14 -13.81 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -3.93 -4.82 -0.89 MgSO4:4H2O - Leonite -8.44 -12.42 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.06 -7.77 -7.83 MgCO3 - Mirabilite -2.98 -4.19 -1.21 Na2SO4:10H2O - Misenite -75.64 -86.45 -10.81 K8H6(SO4)7 - Nahcolite -3.64 -14.38 -10.74 NaHCO3 - Natron -6.34 -7.16 -0.82 Na2CO3:10H2O - Nesquehonite -2.62 -7.78 -5.17 MgCO3:3H2O - Pentahydrite -3.53 -4.82 -1.28 MgSO4:5H2O - Pirssonite -6.37 -15.60 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -9.68 -23.43 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.64 -14.83 -5.19 Ca(OH)2 - Schoenite -8.10 -12.43 -4.33 K2Mg(SO4)2:6H2O - Sylvite -4.07 -3.17 0.90 KCl - Syngenite -5.67 -13.12 -7.45 K2Ca(SO4)2:H2O - Trona -10.12 -21.51 -11.38 Na3H(CO3)2:2H2O - - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 0.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -1.28 -5.51 -4.22 0.000e+000 0 0.000e+000 -Bischofite -8.02 -3.57 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 2.309e-013 -Calcite -0.07 -8.48 -8.41 0.000e+000 0 0.000e+000 -Carnallite -11.07 -6.74 4.33 0.000e+000 0 0.000e+000 -Epsomite -2.95 -4.83 -1.88 0.000e+000 0 0.000e+000 -Glauberite -4.41 -9.65 -5.25 0.000e+000 0 0.000e+000 -Gypsum -0.93 -5.51 -4.58 0.000e+000 0 0.000e+000 -Halite -3.01 -1.44 1.57 0.000e+000 0 0.000e+000 -Hexahydrite -3.19 -4.82 -1.63 0.000e+000 0 0.000e+000 -Kieserite -4.68 -4.80 -0.12 0.000e+000 0 0.000e+000 -Polyhalite -9.68 -23.43 -13.74 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 4.401e-004 4.401e-004 - C 8.453e-004 8.453e-004 - Ca 5.841e-003 5.841e-003 - Cl 2.930e-001 2.930e-001 - K 4.960e-003 4.960e-003 - Mg 2.807e-002 2.807e-002 - Na 2.544e-001 2.544e-001 - S 1.527e-002 1.527e-002 - -----------------------------Description of solution---------------------------- - - pH = 8.000 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 31362 - Density (g/cm3) = 1.01094 - Volume (L) = 1.00889 - Activity of water = 0.990 - Ionic strength = 3.752e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 8.684e-004 - Total CO2 (mol/kg) = 8.453e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 13 - Gamma iterations = 5 - Osmotic coefficient = 0.89851 - Density of water = 0.99706 - Total H = 1.110132e+002 - Total O = 5.556983e+001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.663e-006 9.977e-007 -5.779 -6.001 -0.222 -2.99 - H+ 1.290e-008 1.000e-008 -7.889 -8.000 -0.111 0.00 - H2O 5.551e+001 9.903e-001 1.744 -0.004 0.000 18.07 -Br 4.401e-004 - Br- 4.401e-004 3.004e-004 -3.356 -3.522 -0.166 25.36 -C(4) 8.453e-004 - HCO3- 8.044e-004 4.944e-004 -3.095 -3.306 -0.211 25.95 - CO3-2 1.612e-005 2.264e-006 -4.793 -5.645 -0.853 -1.27 - MgCO3 1.441e-005 1.441e-005 -4.841 -4.841 0.000 -17.09 - CO2 1.036e-005 1.096e-005 -4.985 -4.960 0.024 30.26 -Ca 5.841e-003 - Ca+2 5.841e-003 1.473e-003 -2.233 -2.832 -0.598 -16.97 -Cl 2.930e-001 - Cl- 2.930e-001 1.960e-001 -0.533 -0.708 -0.175 18.61 -K 4.960e-003 - K+ 4.960e-003 3.418e-003 -2.305 -2.466 -0.162 9.48 -Mg 2.807e-002 - Mg+2 2.805e-002 7.511e-003 -1.552 -2.124 -0.572 -20.69 - MgCO3 1.441e-005 1.441e-005 -4.841 -4.841 0.000 -17.09 - MgOH+ 1.244e-006 1.155e-006 -5.905 -5.938 -0.032 (0) -Na 2.544e-001 - Na+ 2.544e-001 1.836e-001 -0.595 -0.736 -0.142 -0.79 -S(6) 1.527e-002 - SO4-2 1.527e-002 2.117e-003 -1.816 -2.674 -0.858 17.27 - HSO4- 2.952e-009 2.017e-009 -8.530 -8.695 -0.165 40.79 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -1.28 -5.51 -4.22 CaSO4 - Aragonite -0.26 -8.48 -8.22 CaCO3 - Arcanite -5.83 -7.61 -1.78 K2SO4 - Bischofite -8.02 -3.57 4.46 MgCl2:6H2O - Bloedite -6.62 -8.96 -2.35 Na2Mg(SO4)2:4H2O - Brucite -3.25 -14.13 -10.88 Mg(OH)2 - Burkeite -14.64 -15.41 -0.77 Na6CO3(SO4)2 - Calcite -0.07 -8.48 -8.41 CaCO3 - Carnallite -11.07 -6.74 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 0.84 -16.25 -17.08 CaMg(CO3)2 - Epsomite -2.95 -4.83 -1.88 MgSO4:7H2O - Gaylussite -6.19 -15.62 -9.42 CaNa2(CO3)2:5H2O - Glaserite -9.68 -13.48 -3.80 NaK3(SO4)2 - Glauberite -4.41 -9.65 -5.25 Na2Ca(SO4)2 - Gypsum -0.93 -5.51 -4.58 CaSO4:2H2O - H2O(g) -1.51 -0.00 1.50 H2O - Halite -3.01 -1.44 1.57 NaCl - Hexahydrite -3.19 -4.82 -1.63 MgSO4:6H2O - Kainite -7.79 -7.99 -0.19 KMgClSO4:3H2O - Kalicinite -6.05 -16.11 -10.06 KHCO3 - Kieserite -4.68 -4.80 -0.12 MgSO4:H2O - Labile_S -8.14 -13.81 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -3.93 -4.82 -0.89 MgSO4:4H2O - Leonite -8.44 -12.42 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.06 -7.77 -7.83 MgCO3 - Mirabilite -2.98 -4.19 -1.21 Na2SO4:10H2O - Misenite -75.64 -86.45 -10.81 K8H6(SO4)7 - Nahcolite -3.64 -14.38 -10.74 NaHCO3 - Natron -6.34 -7.16 -0.82 Na2CO3:10H2O - Nesquehonite -2.62 -7.78 -5.17 MgCO3:3H2O - Pentahydrite -3.53 -4.82 -1.28 MgSO4:5H2O - Pirssonite -6.37 -15.60 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -9.68 -23.43 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.64 -14.83 -5.19 Ca(OH)2 - Schoenite -8.10 -12.43 -4.33 K2Mg(SO4)2:6H2O - Sylvite -4.07 -3.17 0.90 KCl - Syngenite -5.67 -13.12 -7.45 K2Ca(SO4)2:H2O - Trona -10.12 -21.51 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 2. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 3.600e+001 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.78 -5.01 -4.22 0.000e+000 0 0.000e+000 -Bischofite -6.82 -2.36 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 2.904e-004 -Calcite 0.00 -8.41 -8.41 0.000e+000 3.020e-004 3.020e-004 -Carnallite -9.04 -4.71 4.33 0.000e+000 0 0.000e+000 -Epsomite -2.45 -4.34 -1.88 0.000e+000 0 0.000e+000 -Glauberite -2.91 -8.15 -5.25 0.000e+000 0 0.000e+000 -Gypsum -0.45 -5.03 -4.58 0.000e+000 0 0.000e+000 -Halite -2.16 -0.59 1.57 0.000e+000 0 0.000e+000 -Hexahydrite -2.69 -4.32 -1.63 0.000e+000 0 0.000e+000 -Kieserite -4.14 -4.26 -0.12 0.000e+000 0 0.000e+000 -Polyhalite -7.21 -20.95 -13.74 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 1.252e-003 4.401e-004 - C 7.196e-004 2.529e-004 - Ca 1.576e-002 5.539e-003 - Cl 8.339e-001 2.930e-001 - K 1.411e-002 4.960e-003 - Mg 7.987e-002 2.807e-002 - Na 7.238e-001 2.544e-001 - S 4.345e-002 1.527e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.844 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 70310 - Density (g/cm3) = 1.03532 - Volume (L) = 0.35861 - Activity of water = 0.972 - Ionic strength = 1.065e+000 - Mass of water (kg) = 3.514e-001 - Total alkalinity (eq/kg) = 7.522e-004 - Total CO2 (mol/kg) = 7.196e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 20 - Gamma iterations = 5 - Osmotic coefficient = 0.91486 - Density of water = 0.99706 - Total H = 3.901324e+001 - Total O = 1.956834e+001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.457e-006 6.842e-007 -5.836 -6.165 -0.328 -1.97 - H+ 1.634e-008 1.432e-008 -7.787 -7.844 -0.058 0.00 - H2O 5.551e+001 9.722e-001 1.744 -0.012 0.000 18.07 -Br 1.252e-003 - Br- 1.252e-003 7.911e-004 -2.902 -3.102 -0.200 25.75 -C(4) 7.196e-004 - HCO3- 6.720e-004 3.391e-004 -3.173 -3.470 -0.297 27.57 - CO3-2 1.927e-005 1.085e-006 -4.715 -5.965 -1.250 0.69 - MgCO3 1.899e-005 1.899e-005 -4.722 -4.722 0.000 -17.09 - CO2 9.348e-006 1.096e-005 -5.029 -4.960 0.069 30.26 -Ca 1.576e-002 - Ca+2 1.576e-002 3.619e-003 -1.802 -2.441 -0.639 -16.43 -Cl 8.339e-001 - Cl- 8.339e-001 4.997e-001 -0.079 -0.301 -0.222 18.97 -K 1.411e-002 - K+ 1.411e-002 8.942e-003 -1.850 -2.049 -0.198 9.88 -Mg 7.987e-002 - Mg+2 7.985e-002 2.066e-002 -1.098 -1.685 -0.587 -20.14 - MgCO3 1.899e-005 1.899e-005 -4.722 -4.722 0.000 -17.09 - MgOH+ 2.209e-006 2.178e-006 -5.656 -5.662 -0.006 (0) -Na 7.238e-001 - Na+ 7.238e-001 5.131e-001 -0.140 -0.290 -0.149 -0.35 -S(6) 4.345e-002 - SO4-2 4.345e-002 2.722e-003 -1.362 -2.565 -1.203 19.51 - HSO4- 6.080e-009 3.712e-009 -8.216 -8.430 -0.214 41.13 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.78 -5.01 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -4.89 -6.66 -1.78 K2SO4 - Bischofite -6.82 -2.36 4.46 MgCl2:6H2O - Bloedite -5.10 -7.44 -2.35 Na2Mg(SO4)2:4H2O - Brucite -3.13 -14.01 -10.88 Mg(OH)2 - Burkeite -12.06 -12.83 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -9.04 -4.71 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 1.03 -16.06 -17.08 CaMg(CO3)2 - Epsomite -2.45 -4.34 -1.88 MgSO4:7H2O - Gaylussite -5.59 -15.01 -9.42 CaNa2(CO3)2:5H2O - Glaserite -7.76 -11.57 -3.80 NaK3(SO4)2 - Glauberite -2.91 -8.15 -5.25 Na2Ca(SO4)2 - Gypsum -0.45 -5.03 -4.58 CaSO4:2H2O - H2O(g) -1.52 -0.01 1.50 H2O - Halite -2.16 -0.59 1.57 NaCl - Hexahydrite -2.69 -4.32 -1.63 MgSO4:6H2O - Kainite -6.44 -6.64 -0.19 KMgClSO4:3H2O - Kalicinite -5.80 -15.86 -10.06 KHCO3 - Kieserite -4.14 -4.26 -0.12 MgSO4:H2O - Labile_S -5.65 -11.32 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -3.41 -4.30 -0.89 MgSO4:4H2O - Leonite -6.98 -10.96 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.18 -7.65 -7.83 MgCO3 - Mirabilite -2.05 -3.27 -1.21 Na2SO4:10H2O - Misenite -70.60 -81.41 -10.81 K8H6(SO4)7 - Nahcolite -3.36 -14.10 -10.74 NaHCO3 - Natron -5.84 -6.67 -0.82 Na2CO3:10H2O - Nesquehonite -2.52 -7.69 -5.17 MgCO3:3H2O - Pentahydrite -3.03 -4.31 -1.28 MgSO4:5H2O - Pirssonite -5.74 -14.98 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -7.21 -20.95 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.58 -14.77 -5.19 Ca(OH)2 - Schoenite -6.66 -10.99 -4.33 K2Mg(SO4)2:6H2O - Sylvite -3.25 -2.35 0.90 KCl - Syngenite -4.23 -11.68 -7.45 K2Ca(SO4)2:H2O - Trona -9.28 -20.67 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 3. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 4.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.66 -4.89 -4.22 0.000e+000 0 0.000e+000 -Bischofite -6.53 -2.07 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 3.246e-005 -Calcite 0.00 -8.41 -8.41 3.020e-004 3.365e-004 3.451e-005 -Carnallite -8.57 -4.24 4.33 0.000e+000 0 0.000e+000 -Epsomite -2.35 -4.23 -1.88 0.000e+000 0 0.000e+000 -Glauberite -2.57 -7.81 -5.25 0.000e+000 0 0.000e+000 -Gypsum -0.34 -4.92 -4.58 0.000e+000 0 0.000e+000 -Halite -1.96 -0.39 1.57 0.000e+000 0 0.000e+000 -Hexahydrite -2.58 -4.21 -1.63 0.000e+000 0 0.000e+000 -Kieserite -4.01 -4.13 -0.12 0.000e+000 0 0.000e+000 -Polyhalite -6.65 -20.39 -13.74 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 1.575e-003 4.401e-004 - C 6.655e-004 1.859e-004 - Ca 1.970e-002 5.505e-003 - Cl 1.049e+000 2.930e-001 - K 1.775e-002 4.960e-003 - Mg 1.005e-001 2.807e-002 - Na 9.105e-001 2.544e-001 - S 5.466e-002 1.527e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.790 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 82662 - Density (g/cm3) = 1.04470 - Volume (L) = 0.28640 - Activity of water = 0.965 - Ionic strength = 1.339e+000 - Mass of water (kg) = 2.794e-001 - Total alkalinity (eq/kg) = 6.991e-004 - Total CO2 (mol/kg) = 6.655e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 15 - Gamma iterations = 5 - Osmotic coefficient = 0.92627 - Density of water = 0.99706 - Total H = 3.101324e+001 - Total O = 1.556817e+001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.364e-006 5.990e-007 -5.865 -6.223 -0.358 -1.60 - H+ 1.728e-008 1.623e-008 -7.762 -7.790 -0.027 0.00 - H2O 5.551e+001 9.647e-001 1.744 -0.016 0.000 18.07 -Br 1.575e-003 - Br- 1.575e-003 9.876e-004 -2.803 -3.005 -0.203 25.87 -C(4) 6.655e-004 - HCO3- 6.179e-004 2.968e-004 -3.209 -3.528 -0.318 28.17 - MgCO3 1.952e-005 1.952e-005 -4.709 -4.709 0.000 -17.09 - CO3-2 1.914e-005 8.375e-007 -4.718 -6.077 -1.359 1.31 - CO2 8.974e-006 1.096e-005 -5.047 -4.960 0.087 30.26 -Ca 1.970e-002 - Ca+2 1.970e-002 4.686e-003 -1.705 -2.329 -0.624 -16.27 -Cl 1.049e+000 - Cl- 1.049e+000 6.161e-001 0.021 -0.210 -0.231 19.08 -K 1.775e-002 - K+ 1.775e-002 1.112e-002 -1.751 -1.954 -0.203 10.01 -Mg 1.005e-001 - Mg+2 1.005e-001 2.751e-002 -0.998 -1.561 -0.563 -19.97 - MgCO3 1.952e-005 1.952e-005 -4.709 -4.709 0.000 -17.09 - MgOH+ 2.578e-006 2.539e-006 -5.589 -5.595 -0.007 (0) -Na 9.105e-001 - Na+ 9.105e-001 6.539e-001 -0.041 -0.184 -0.144 -0.22 -S(6) 5.466e-002 - SO4-2 5.466e-002 2.769e-003 -1.262 -2.558 -1.295 20.17 - HSO4- 7.203e-009 4.280e-009 -8.143 -8.369 -0.226 41.22 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.66 -4.89 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -4.69 -6.47 -1.78 K2SO4 - Bischofite -6.53 -2.07 4.46 MgCl2:6H2O - Bloedite -4.76 -7.11 -2.35 Na2Mg(SO4)2:4H2O - Brucite -3.13 -14.01 -10.88 Mg(OH)2 - Burkeite -11.53 -12.30 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -8.57 -4.24 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 1.04 -16.04 -17.08 CaMg(CO3)2 - Epsomite -2.35 -4.23 -1.88 MgSO4:7H2O - Gaylussite -5.51 -14.93 -9.42 CaNa2(CO3)2:5H2O - Glaserite -7.36 -11.16 -3.80 NaK3(SO4)2 - Glauberite -2.57 -7.81 -5.25 Na2Ca(SO4)2 - Gypsum -0.34 -4.92 -4.58 CaSO4:2H2O - H2O(g) -1.52 -0.02 1.50 H2O - Halite -1.96 -0.39 1.57 NaCl - Hexahydrite -2.58 -4.21 -1.63 MgSO4:6H2O - Kainite -6.14 -6.33 -0.19 KMgClSO4:3H2O - Kalicinite -5.76 -15.82 -10.06 KHCO3 - Kieserite -4.01 -4.13 -0.12 MgSO4:H2O - Labile_S -5.10 -10.77 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -3.29 -4.18 -0.89 MgSO4:4H2O - Leonite -6.67 -10.65 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.20 -7.64 -7.83 MgCO3 - Mirabilite -1.87 -3.08 -1.21 Na2SO4:10H2O - Misenite -69.47 -80.28 -10.81 K8H6(SO4)7 - Nahcolite -3.31 -14.05 -10.74 NaHCO3 - Natron -5.78 -6.60 -0.82 Na2CO3:10H2O - Nesquehonite -2.52 -7.68 -5.17 MgCO3:3H2O - Pentahydrite -2.91 -4.20 -1.28 MgSO4:5H2O - Pirssonite -5.65 -14.88 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -6.65 -20.39 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.58 -14.77 -5.19 Ca(OH)2 - Schoenite -6.35 -10.68 -4.33 K2Mg(SO4)2:6H2O - Sylvite -3.06 -2.16 0.90 KCl - Syngenite -3.92 -11.37 -7.45 K2Ca(SO4)2:H2O - Trona -9.14 -20.53 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 4. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 4.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.49 -4.72 -4.22 0.000e+000 0 0.000e+000 -Bischofite -6.14 -1.68 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 3.099e-005 -Calcite 0.00 -8.41 -8.41 3.365e-004 3.696e-004 3.312e-005 -Carnallite -7.93 -3.60 4.33 0.000e+000 0 0.000e+000 -Epsomite -2.20 -4.08 -1.88 0.000e+000 0 0.000e+000 -Glauberite -2.11 -7.36 -5.25 0.000e+000 0 0.000e+000 -Gypsum -0.18 -4.76 -4.58 0.000e+000 0 0.000e+000 -Halite -1.70 -0.13 1.57 0.000e+000 0 0.000e+000 -Hexahydrite -2.43 -4.06 -1.63 0.000e+000 0 0.000e+000 -Kieserite -3.83 -3.95 -0.12 0.000e+000 0 0.000e+000 -Polyhalite -5.88 -19.62 -13.74 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.123e-003 4.401e-004 - C 5.876e-004 1.218e-004 - Ca 2.639e-002 5.472e-003 - Cl 1.414e+000 2.930e-001 - K 2.393e-002 4.960e-003 - Mg 1.354e-001 2.807e-002 - Na 1.227e+000 2.544e-001 - S 7.366e-002 1.527e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.707 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 102616 - Density (g/cm3) = 1.06022 - Volume (L) = 0.21423 - Activity of water = 0.952 - Ionic strength = 1.805e+000 - Mass of water (kg) = 2.073e-001 - Total alkalinity (eq/kg) = 6.226e-004 - Total CO2 (mol/kg) = 5.876e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 16 - Gamma iterations = 5 - Osmotic coefficient = 0.94891 - Density of water = 0.99706 - Total H = 2.301324e+001 - Total O = 1.156801e+001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.227e-006 4.888e-007 -5.911 -6.311 -0.400 -1.00 - H+ 1.834e-008 1.961e-008 -7.737 -7.707 0.029 0.00 - H2O 5.551e+001 9.516e-001 1.744 -0.022 0.000 18.07 -Br 2.123e-003 - Br- 2.123e-003 1.331e-003 -2.673 -2.876 -0.203 26.05 -C(4) 5.876e-004 - HCO3- 5.403e-004 2.422e-004 -3.267 -3.616 -0.348 29.17 - MgCO3 2.035e-005 2.035e-005 -4.691 -4.691 0.000 -17.09 - CO3-2 1.854e-005 5.656e-007 -4.732 -6.248 -1.516 2.27 - CO2 8.374e-006 1.096e-005 -5.077 -4.960 0.117 30.26 -Ca 2.639e-002 - Ca+2 2.639e-002 6.939e-003 -1.578 -2.159 -0.580 -16.03 -Cl 1.414e+000 - Cl- 1.414e+000 8.132e-001 0.150 -0.090 -0.240 19.23 -K 2.393e-002 - K+ 2.393e-002 1.487e-002 -1.621 -1.828 -0.207 10.24 -Mg 1.354e-001 - Mg+2 1.354e-001 4.247e-002 -0.868 -1.372 -0.504 -19.72 - MgCO3 2.035e-005 2.035e-005 -4.691 -4.691 0.000 -17.09 - MgOH+ 3.310e-006 3.199e-006 -5.480 -5.495 -0.015 (0) -Na 1.227e+000 - Na+ 1.227e+000 9.120e-001 0.089 -0.040 -0.129 -0.00 -S(6) 7.366e-002 - SO4-2 7.366e-002 2.760e-003 -1.133 -2.559 -1.426 21.15 - HSO4- 9.000e-009 5.156e-009 -8.046 -8.288 -0.242 41.36 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.49 -4.72 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -4.44 -6.21 -1.78 K2SO4 - Bischofite -6.14 -1.68 4.46 MgCl2:6H2O - Bloedite -4.31 -6.66 -2.35 Na2Mg(SO4)2:4H2O - Brucite -3.11 -13.99 -10.88 Mg(OH)2 - Burkeite -10.83 -11.61 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -7.93 -3.60 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 1.06 -16.03 -17.08 CaMg(CO3)2 - Epsomite -2.20 -4.08 -1.88 MgSO4:7H2O - Gaylussite -5.42 -14.84 -9.42 CaNa2(CO3)2:5H2O - Glaserite -6.84 -10.64 -3.80 NaK3(SO4)2 - Glauberite -2.11 -7.36 -5.25 Na2Ca(SO4)2 - Gypsum -0.18 -4.76 -4.58 CaSO4:2H2O - H2O(g) -1.52 -0.02 1.50 H2O - Halite -1.70 -0.13 1.57 NaCl - Hexahydrite -2.43 -4.06 -1.63 MgSO4:6H2O - Kainite -5.72 -5.91 -0.19 KMgClSO4:3H2O - Kalicinite -5.72 -15.78 -10.06 KHCO3 - Kieserite -3.83 -3.95 -0.12 MgSO4:H2O - Labile_S -4.37 -10.04 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -3.13 -4.02 -0.89 MgSO4:4H2O - Leonite -6.25 -10.23 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.21 -7.62 -7.83 MgCO3 - Mirabilite -1.64 -2.85 -1.21 Na2SO4:10H2O - Misenite -67.98 -78.78 -10.81 K8H6(SO4)7 - Nahcolite -3.25 -13.99 -10.74 NaHCO3 - Natron -5.72 -6.54 -0.82 Na2CO3:10H2O - Nesquehonite -2.52 -7.68 -5.17 MgCO3:3H2O - Pentahydrite -2.75 -4.04 -1.28 MgSO4:5H2O - Pirssonite -5.54 -14.78 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -5.88 -19.62 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.59 -14.78 -5.19 Ca(OH)2 - Schoenite -5.95 -10.28 -4.33 K2Mg(SO4)2:6H2O - Sylvite -2.82 -1.92 0.90 KCl - Syngenite -3.51 -10.95 -7.45 K2Ca(SO4)2:H2O - Trona -8.98 -20.37 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 5. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 4.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.29 -4.51 -4.22 0.000e+000 0 0.000e+000 -Bischofite -5.51 -1.05 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 2.634e-005 -Calcite -0.00 -8.41 -8.41 3.696e-004 3.974e-004 2.773e-005 -Carnallite -6.93 -2.60 4.33 0.000e+000 0 0.000e+000 -Epsomite -1.99 -3.87 -1.88 0.000e+000 0 0.000e+000 -Glauberite -1.49 -6.74 -5.25 0.000e+000 0 0.000e+000 -Gypsum 0.00 -4.58 -4.58 0.000e+000 7.537e-004 7.537e-004 -Halite -1.29 0.28 1.57 0.000e+000 0 0.000e+000 -Hexahydrite -2.20 -3.84 -1.63 0.000e+000 0 0.000e+000 -Kieserite -3.54 -3.66 -0.12 0.000e+000 0 0.000e+000 -Polyhalite -4.85 -18.59 -13.74 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 3.255e-003 4.401e-004 - C 5.010e-004 6.774e-005 - Ca 3.469e-002 4.690e-003 - Cl 2.167e+000 2.930e-001 - K 3.668e-002 4.960e-003 - Mg 2.076e-001 2.807e-002 - Na 1.881e+000 2.544e-001 - S 1.074e-001 1.452e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.588 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 148315 - Density (g/cm3) = 1.09026 - Volume (L) = 0.14206 - Activity of water = 0.923 - Ionic strength = 2.744e+000 - Mass of water (kg) = 1.352e-001 - Total alkalinity (eq/kg) = 5.444e-004 - Total CO2 (mol/kg) = 5.010e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 18 - Gamma iterations = 5 - Osmotic coefficient = 1.00525 - Density of water = 0.99706 - Total H = 1.501023e+001 - Total O = 7.563354e+000 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.053e-006 3.598e-007 -5.978 -6.444 -0.466 0.14 - H+ 1.788e-008 2.584e-008 -7.748 -7.588 0.160 0.00 - H2O 5.551e+001 9.228e-001 1.744 -0.035 0.000 18.07 -Br 3.255e-003 - Br- 3.255e-003 2.101e-003 -2.487 -2.677 -0.190 26.34 -C(4) 5.010e-004 - HCO3- 4.499e-004 1.783e-004 -3.347 -3.749 -0.402 31.13 - MgCO3 2.549e-005 2.549e-005 -4.594 -4.594 0.000 -17.09 - CO3-2 1.836e-005 3.159e-007 -4.736 -6.500 -1.764 3.96 - CO2 7.285e-006 1.096e-005 -5.138 -4.960 0.177 30.26 -Ca 3.469e-002 - Ca+2 3.469e-002 1.242e-002 -1.460 -1.906 -0.446 -15.60 -Cl 2.167e+000 - Cl- 2.167e+000 1.231e+000 0.336 0.090 -0.246 19.49 -K 3.668e-002 - K+ 3.668e-002 2.315e-002 -1.436 -1.636 -0.200 10.68 -Mg 2.076e-001 - Mg+2 2.076e-001 9.521e-002 -0.683 -1.021 -0.338 -19.25 - MgCO3 2.549e-005 2.549e-005 -4.594 -4.594 0.000 -17.09 - MgOH+ 5.809e-006 5.278e-006 -5.236 -5.278 -0.042 (0) -Na 1.881e+000 - Na+ 1.881e+000 1.550e+000 0.274 0.190 -0.084 0.37 -S(6) 1.074e-001 - SO4-2 1.074e-001 2.484e-003 -0.969 -2.605 -1.636 22.78 - HSO4- 1.130e-008 6.115e-009 -7.947 -8.214 -0.267 41.57 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.29 -4.51 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -4.10 -5.88 -1.78 K2SO4 - Bischofite -5.51 -1.05 4.46 MgCl2:6H2O - Bloedite -3.64 -5.99 -2.35 Na2Mg(SO4)2:4H2O - Brucite -3.03 -13.91 -10.88 Mg(OH)2 - Burkeite -9.80 -10.57 -0.77 Na6CO3(SO4)2 - Calcite -0.00 -8.41 -8.41 CaCO3 - Carnallite -6.93 -2.60 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 1.16 -15.93 -17.08 CaMg(CO3)2 - Epsomite -1.99 -3.87 -1.88 MgSO4:7H2O - Gaylussite -5.28 -14.70 -9.42 CaNa2(CO3)2:5H2O - Glaserite -6.12 -9.93 -3.80 NaK3(SO4)2 - Glauberite -1.49 -6.74 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.54 -0.03 1.50 H2O - Halite -1.29 0.28 1.57 NaCl - Hexahydrite -2.20 -3.84 -1.63 MgSO4:6H2O - Kainite -5.08 -5.28 -0.19 KMgClSO4:3H2O - Kalicinite -5.67 -15.72 -10.06 KHCO3 - Kieserite -3.54 -3.66 -0.12 MgSO4:H2O - Labile_S -3.36 -9.03 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -2.88 -3.77 -0.89 MgSO4:4H2O - Leonite -5.66 -9.64 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.31 -7.52 -7.83 MgCO3 - Mirabilite -1.36 -2.57 -1.21 Na2SO4:10H2O - Misenite -66.04 -76.84 -10.81 K8H6(SO4)7 - Nahcolite -3.16 -13.90 -10.74 NaHCO3 - Natron -5.64 -6.47 -0.82 Na2CO3:10H2O - Nesquehonite -2.46 -7.63 -5.17 MgCO3:3H2O - Pentahydrite -2.52 -3.80 -1.28 MgSO4:5H2O - Pirssonite -5.36 -14.60 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -4.85 -18.59 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.60 -14.79 -5.19 Ca(OH)2 - Schoenite -5.38 -9.71 -4.33 K2Mg(SO4)2:6H2O - Sylvite -2.45 -1.55 0.90 KCl - Syngenite -2.97 -10.42 -7.45 K2Ca(SO4)2:H2O - Trona -8.70 -20.09 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 6. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.27 -4.50 -4.22 0.000e+000 0 0.000e+000 -Bischofite -5.27 -0.82 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 4.552e-006 -Calcite 0.00 -8.41 -8.41 3.974e-004 4.015e-004 4.116e-006 -Carnallite -6.56 -2.23 4.33 0.000e+000 0 0.000e+000 -Epsomite -1.92 -3.81 -1.88 0.000e+000 0 0.000e+000 -Glauberite -1.34 -6.59 -5.25 0.000e+000 0 0.000e+000 -Gypsum 0.00 -4.58 -4.58 7.537e-004 1.574e-003 8.205e-004 -Halite -1.14 0.43 1.57 0.000e+000 0 0.000e+000 -Hexahydrite -2.13 -3.76 -1.63 0.000e+000 0 0.000e+000 -Kieserite -3.43 -3.56 -0.12 0.000e+000 0 0.000e+000 -Polyhalite -4.63 -18.37 -13.74 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 3.756e-003 4.401e-004 - C 5.042e-004 5.907e-005 - Ca 3.299e-002 3.865e-003 - Cl 2.501e+000 2.930e-001 - K 4.233e-002 4.960e-003 - Mg 2.396e-001 2.807e-002 - Na 2.171e+000 2.544e-001 - S 1.169e-001 1.370e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.566 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 174022 - Density (g/cm3) = 1.10241 - Volume (L) = 0.12397 - Activity of water = 0.909 - Ionic strength = 3.138e+000 - Mass of water (kg) = 1.172e-001 - Total alkalinity (eq/kg) = 5.580e-004 - Total CO2 (mol/kg) = 5.042e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 16 - Gamma iterations = 5 - Osmotic coefficient = 1.03297 - Density of water = 0.99706 - Total H = 1.300694e+001 - Total O = 6.558410e+000 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.038e-006 3.370e-007 -5.984 -6.472 -0.488 0.61 - H+ 1.632e-008 2.719e-008 -7.787 -7.566 0.222 0.00 - H2O 5.551e+001 9.093e-001 1.744 -0.041 0.000 18.07 -Br 3.756e-003 - Br- 3.756e-003 2.474e-003 -2.425 -2.607 -0.181 26.45 -C(4) 5.042e-004 - HCO3- 4.455e-004 1.670e-004 -3.351 -3.777 -0.426 31.93 - MgCO3 3.187e-005 3.187e-005 -4.497 -4.497 0.000 -17.09 - CO3-2 1.995e-005 2.813e-007 -4.700 -6.551 -1.851 4.61 - CO2 6.870e-006 1.096e-005 -5.163 -4.960 0.203 30.26 -Ca 3.299e-002 - Ca+2 3.299e-002 1.395e-002 -1.482 -1.855 -0.374 -15.43 -Cl 2.501e+000 - Cl- 2.501e+000 1.423e+000 0.398 0.153 -0.245 19.58 -K 4.233e-002 - K+ 4.233e-002 2.713e-002 -1.373 -1.567 -0.193 10.86 -Mg 2.396e-001 - Mg+2 2.395e-001 1.337e-001 -0.621 -0.874 -0.253 -19.06 - MgCO3 3.187e-005 3.187e-005 -4.497 -4.497 0.000 -17.09 - MgOH+ 7.847e-006 6.943e-006 -5.105 -5.158 -0.053 (0) -Na 2.171e+000 - Na+ 2.171e+000 1.889e+000 0.337 0.276 -0.060 0.51 -S(6) 1.169e-001 - SO4-2 1.169e-001 2.277e-003 -0.932 -2.643 -1.710 23.38 - HSO4- 1.113e-008 5.898e-009 -7.953 -8.229 -0.276 41.65 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.27 -4.50 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -4.00 -5.78 -1.78 K2SO4 - Bischofite -5.27 -0.82 4.46 MgCl2:6H2O - Bloedite -3.42 -5.77 -2.35 Na2Mg(SO4)2:4H2O - Brucite -2.94 -13.82 -10.88 Mg(OH)2 - Burkeite -9.41 -10.18 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -6.56 -2.23 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 1.25 -15.83 -17.08 CaMg(CO3)2 - Epsomite -1.92 -3.81 -1.88 MgSO4:7H2O - Gaylussite -5.19 -14.61 -9.42 CaNa2(CO3)2:5H2O - Glaserite -5.91 -9.71 -3.80 NaK3(SO4)2 - Glauberite -1.34 -6.59 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.54 -0.04 1.50 H2O - Halite -1.14 0.43 1.57 NaCl - Hexahydrite -2.13 -3.76 -1.63 MgSO4:6H2O - Kainite -4.86 -5.05 -0.19 KMgClSO4:3H2O - Kalicinite -5.63 -15.68 -10.06 KHCO3 - Kieserite -3.43 -3.56 -0.12 MgSO4:H2O - Labile_S -3.09 -8.76 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -2.79 -3.68 -0.89 MgSO4:4H2O - Leonite -5.48 -9.46 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.41 -7.42 -7.83 MgCO3 - Mirabilite -1.29 -2.50 -1.21 Na2SO4:10H2O - Misenite -65.62 -76.43 -10.81 K8H6(SO4)7 - Nahcolite -3.10 -13.84 -10.74 NaHCO3 - Natron -5.59 -6.41 -0.82 Na2CO3:10H2O - Nesquehonite -2.38 -7.55 -5.17 MgCO3:3H2O - Pentahydrite -2.44 -3.72 -1.28 MgSO4:5H2O - Pirssonite -5.25 -14.49 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -4.63 -18.37 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.61 -14.80 -5.19 Ca(OH)2 - Schoenite -5.21 -9.54 -4.33 K2Mg(SO4)2:6H2O - Sylvite -2.31 -1.41 0.90 KCl - Syngenite -2.87 -10.32 -7.45 K2Ca(SO4)2:H2O - Trona -8.54 -19.92 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 7. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.25 -4.48 -4.22 0.000e+000 0 0.000e+000 -Bischofite -4.98 -0.52 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 4.536e-006 -Calcite 0.00 -8.41 -8.41 4.015e-004 4.053e-004 3.781e-006 -Carnallite -6.11 -1.78 4.33 0.000e+000 0 0.000e+000 -Epsomite -1.84 -3.72 -1.88 0.000e+000 0 0.000e+000 -Glauberite -1.16 -6.40 -5.25 0.000e+000 0 0.000e+000 -Gypsum 0.00 -4.58 -4.58 1.574e-003 2.447e-003 8.727e-004 -Halite -0.96 0.61 1.57 0.000e+000 0 0.000e+000 -Hexahydrite -2.04 -3.67 -1.63 0.000e+000 0 0.000e+000 -Kieserite -3.30 -3.42 -0.12 0.000e+000 0 0.000e+000 -Polyhalite -4.34 -18.08 -13.74 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 4.440e-003 4.401e-004 - C 5.121e-004 5.076e-005 - Ca 3.016e-002 2.989e-003 - Cl 2.957e+000 2.930e-001 - K 5.004e-002 4.960e-003 - Mg 2.832e-001 2.807e-002 - Na 2.566e+000 2.544e-001 - S 1.294e-001 1.282e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.537 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 218831 - Density (g/cm3) = 1.11845 - Volume (L) = 0.10590 - Activity of water = 0.890 - Ionic strength = 3.674e+000 - Mass of water (kg) = 9.912e-002 - Total alkalinity (eq/kg) = 5.833e-004 - Total CO2 (mol/kg) = 5.121e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 17 - Gamma iterations = 5 - Osmotic coefficient = 1.07237 - Density of water = 0.99706 - Total H = 1.100345e+001 - Total O = 5.553153e+000 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.014e-006 3.087e-007 -5.994 -6.510 -0.517 1.23 - H+ 1.429e-008 2.905e-008 -7.845 -7.537 0.308 0.00 - H2O 5.551e+001 8.902e-001 1.744 -0.051 0.000 18.07 -Br 4.440e-003 - Br- 4.440e-003 3.019e-003 -2.353 -2.520 -0.168 26.59 -C(4) 5.121e-004 - HCO3- 4.409e-004 1.530e-004 -3.356 -3.815 -0.460 33.02 - MgCO3 4.296e-005 4.296e-005 -4.367 -4.367 0.000 -17.09 - CO3-2 2.185e-005 2.411e-007 -4.661 -6.618 -1.957 5.45 - CO2 6.345e-006 1.096e-005 -5.198 -4.960 0.237 30.26 -Ca 3.016e-002 - Ca+2 3.016e-002 1.627e-002 -1.521 -1.789 -0.268 -15.20 -Cl 2.957e+000 - Cl- 2.957e+000 1.693e+000 0.471 0.229 -0.242 19.69 -K 5.004e-002 - K+ 5.004e-002 3.292e-002 -1.301 -1.483 -0.182 11.10 -Mg 2.832e-001 - Mg+2 2.831e-001 2.102e-001 -0.548 -0.677 -0.129 -18.81 - MgCO3 4.296e-005 4.296e-005 -4.367 -4.367 0.000 -17.09 - MgOH+ 1.176e-005 1.000e-005 -4.930 -5.000 -0.070 (0) -Na 2.566e+000 - Na+ 2.566e+000 2.421e+000 0.409 0.384 -0.025 0.70 -S(6) 1.294e-001 - SO4-2 1.294e-001 2.037e-003 -0.888 -2.691 -1.803 24.13 - HSO4- 1.094e-008 5.638e-009 -7.961 -8.249 -0.288 41.74 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.25 -4.48 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -3.88 -5.66 -1.78 K2SO4 - Bischofite -4.98 -0.52 4.46 MgCl2:6H2O - Bloedite -3.15 -5.49 -2.35 Na2Mg(SO4)2:4H2O - Brucite -2.82 -13.70 -10.88 Mg(OH)2 - Burkeite -8.92 -9.70 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -6.11 -1.78 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 1.38 -15.70 -17.08 CaMg(CO3)2 - Epsomite -1.84 -3.72 -1.88 MgSO4:7H2O - Gaylussite -5.09 -14.51 -9.42 CaNa2(CO3)2:5H2O - Glaserite -5.64 -9.45 -3.80 NaK3(SO4)2 - Glauberite -1.16 -6.40 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.55 -0.05 1.50 H2O - Halite -0.96 0.61 1.57 NaCl - Hexahydrite -2.04 -3.67 -1.63 MgSO4:6H2O - Kainite -4.58 -4.77 -0.19 KMgClSO4:3H2O - Kalicinite -5.58 -15.64 -10.06 KHCO3 - Kieserite -3.30 -3.42 -0.12 MgSO4:H2O - Labile_S -2.75 -8.43 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -2.68 -3.57 -0.89 MgSO4:4H2O - Leonite -5.25 -9.23 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.54 -7.29 -7.83 MgCO3 - Mirabilite -1.21 -2.43 -1.21 Na2SO4:10H2O - Misenite -65.11 -75.92 -10.81 K8H6(SO4)7 - Nahcolite -3.03 -13.77 -10.74 NaHCO3 - Natron -5.53 -6.35 -0.82 Na2CO3:10H2O - Nesquehonite -2.28 -7.45 -5.17 MgCO3:3H2O - Pentahydrite -2.34 -3.62 -1.28 MgSO4:5H2O - Pirssonite -5.12 -14.36 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -4.34 -18.08 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.62 -14.81 -5.19 Ca(OH)2 - Schoenite -5.00 -9.33 -4.33 K2Mg(SO4)2:6H2O - Sylvite -2.15 -1.25 0.90 KCl - Syngenite -2.74 -10.19 -7.45 K2Ca(SO4)2:H2O - Trona -8.34 -19.72 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 8. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.23 -4.45 -4.22 0.000e+000 0 0.000e+000 -Bischofite -4.60 -0.14 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 4.501e-006 -Calcite 0.00 -8.41 -8.41 4.053e-004 4.082e-004 2.944e-006 -Carnallite -5.52 -1.19 4.33 0.000e+000 0 0.000e+000 -Epsomite -1.73 -3.61 -1.88 0.000e+000 0 0.000e+000 -Glauberite -0.91 -6.15 -5.25 0.000e+000 0 0.000e+000 -Gypsum 0.00 -4.58 -4.58 2.447e-003 3.361e-003 9.141e-004 -Halite -0.72 0.85 1.57 0.000e+000 0 0.000e+000 -Hexahydrite -1.91 -3.54 -1.63 0.000e+000 0 0.000e+000 -Kieserite -3.10 -3.22 -0.12 0.000e+000 0 0.000e+000 -Polyhalite -3.95 -17.69 -13.74 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 5.429e-003 4.401e-004 - C 5.343e-004 4.331e-005 - Ca 2.556e-002 2.072e-003 - Cl 3.615e+000 2.930e-001 - K 6.118e-002 4.960e-003 - Mg 3.462e-001 2.807e-002 - Na 3.138e+000 2.544e-001 - S 1.469e-001 1.191e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.498 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 286245 - Density (g/cm3) = 1.14064 - Volume (L) = 0.08786 - Activity of water = 0.861 - Ionic strength = 4.447e+000 - Mass of water (kg) = 8.107e-002 - Total alkalinity (eq/kg) = 6.405e-004 - Total CO2 (mol/kg) = 5.343e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 17 - Gamma iterations = 5 - Osmotic coefficient = 1.13202 - Density of water = 0.99706 - Total H = 8.999797e+000 - Total O = 4.547651e+000 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 9.779e-007 2.728e-007 -6.010 -6.564 -0.554 2.11 - H+ 1.163e-008 3.180e-008 -7.935 -7.498 0.437 0.00 - H2O 5.551e+001 8.610e-001 1.744 -0.065 0.000 18.07 -Br 5.429e-003 - Br- 5.429e-003 3.891e-003 -2.265 -2.410 -0.145 26.77 -C(4) 5.343e-004 - HCO3- 4.386e-004 1.352e-004 -3.358 -3.869 -0.511 34.56 - MgCO3 6.590e-005 6.590e-005 -4.181 -4.181 0.000 -17.09 - CO3-2 2.411e-005 1.947e-007 -4.618 -6.711 -2.093 6.59 - CO2 5.658e-006 1.096e-005 -5.247 -4.960 0.287 30.26 -Ca 2.556e-002 - Ca+2 2.556e-002 2.016e-002 -1.592 -1.696 -0.103 -14.89 -Cl 3.615e+000 - Cl- 3.615e+000 2.104e+000 0.558 0.323 -0.235 19.84 -K 6.118e-002 - K+ 6.118e-002 4.214e-002 -1.213 -1.375 -0.162 11.44 -Mg 3.462e-001 - Mg+2 3.462e-001 3.995e-001 -0.461 -0.399 0.062 -18.46 - MgCO3 6.590e-005 6.590e-005 -4.181 -4.181 0.000 -17.09 - MgOH+ 2.096e-005 1.679e-005 -4.679 -4.775 -0.096 (0) -Na 3.138e+000 - Na+ 3.138e+000 3.366e+000 0.497 0.527 0.031 0.95 -S(6) 1.469e-001 - SO4-2 1.469e-001 1.758e-003 -0.833 -2.755 -1.922 25.12 - HSO4- 1.073e-008 5.326e-009 -7.970 -8.274 -0.304 41.85 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.23 -4.45 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -3.73 -5.51 -1.78 K2SO4 - Bischofite -4.60 -0.14 4.46 MgCl2:6H2O - Bloedite -2.77 -5.11 -2.35 Na2Mg(SO4)2:4H2O - Brucite -2.65 -13.53 -10.88 Mg(OH)2 - Burkeite -8.29 -9.06 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -5.52 -1.19 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 1.57 -15.52 -17.08 CaMg(CO3)2 - Epsomite -1.73 -3.61 -1.88 MgSO4:7H2O - Gaylussite -4.97 -14.39 -9.42 CaNa2(CO3)2:5H2O - Glaserite -5.31 -9.11 -3.80 NaK3(SO4)2 - Glauberite -0.91 -6.15 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.57 -0.06 1.50 H2O - Halite -0.72 0.85 1.57 NaCl - Hexahydrite -1.91 -3.54 -1.63 MgSO4:6H2O - Kainite -4.21 -4.40 -0.19 KMgClSO4:3H2O - Kalicinite -5.53 -15.58 -10.06 KHCO3 - Kieserite -3.10 -3.22 -0.12 MgSO4:H2O - Labile_S -2.31 -7.98 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -2.53 -3.41 -0.89 MgSO4:4H2O - Leonite -4.94 -8.92 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.72 -7.11 -7.83 MgCO3 - Mirabilite -1.14 -2.35 -1.21 Na2SO4:10H2O - Misenite -64.47 -75.27 -10.81 K8H6(SO4)7 - Nahcolite -2.94 -13.68 -10.74 NaHCO3 - Natron -5.48 -6.31 -0.82 Na2CO3:10H2O - Nesquehonite -2.14 -7.30 -5.17 MgCO3:3H2O - Pentahydrite -2.19 -3.48 -1.28 MgSO4:5H2O - Pirssonite -4.96 -14.19 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -3.95 -17.69 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.63 -14.82 -5.19 Ca(OH)2 - Schoenite -4.72 -9.05 -4.33 K2Mg(SO4)2:6H2O - Sylvite -1.95 -1.05 0.90 KCl - Syngenite -2.57 -10.02 -7.45 K2Ca(SO4)2:H2O - Trona -8.08 -19.47 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 9. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.17 -4.40 -4.22 0.000e+000 0 0.000e+000 -Bischofite -4.07 0.39 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 4.598e-006 -Calcite 0.00 -8.41 -8.41 4.082e-004 4.086e-004 3.617e-007 -Carnallite -4.72 -0.39 4.33 0.000e+000 0 0.000e+000 -Epsomite -1.56 -3.44 -1.88 0.000e+000 0 0.000e+000 -Glauberite -0.53 -5.78 -5.25 0.000e+000 0 0.000e+000 -Gypsum -0.00 -4.58 -4.58 3.361e-003 4.268e-003 9.065e-004 -Halite -0.39 1.18 1.57 0.000e+000 0 0.000e+000 -Hexahydrite -1.72 -3.35 -1.63 0.000e+000 0 0.000e+000 -Kieserite -2.78 -2.90 -0.12 0.000e+000 0 0.000e+000 -Polyhalite -3.34 -17.09 -13.74 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 6.984e-003 4.401e-004 - C 6.086e-004 3.835e-005 - Ca 1.849e-002 1.165e-003 - Cl 4.650e+000 2.930e-001 - K 7.870e-002 4.960e-003 - Mg 4.454e-001 2.807e-002 - Na 4.036e+000 2.544e-001 - S 1.746e-001 1.100e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.441 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 360816 - Density (g/cm3) = 1.17346 - Volume (L) = 0.06986 - Activity of water = 0.812 - Ionic strength = 5.663e+000 - Mass of water (kg) = 6.302e-002 - Total alkalinity (eq/kg) = 8.125e-004 - Total CO2 (mol/kg) = 6.086e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 - Iterations = 20 - Gamma iterations = 6 - Osmotic coefficient = 1.23104 - Density of water = 0.99706 - Total H = 6.996171e+000 - Total O = 3.542201e+000 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 9.202e-007 2.256e-007 -6.036 -6.647 -0.611 3.47 - H+ 8.191e-009 3.624e-008 -8.087 -7.441 0.646 0.00 - H2O 5.551e+001 8.116e-001 1.744 -0.091 0.000 18.07 -Br 6.984e-003 - Br- 6.984e-003 5.501e-003 -2.156 -2.260 -0.104 27.02 -C(4) 6.086e-004 - HCO3- 4.476e-004 1.118e-004 -3.349 -3.952 -0.602 36.97 - MgCO3 1.296e-004 1.296e-004 -3.887 -3.887 0.000 -17.09 - CO3-2 2.663e-005 1.413e-007 -4.575 -6.850 -2.275 8.28 - CO2 4.728e-006 1.096e-005 -5.325 -4.960 0.365 30.26 -Ca 1.849e-002 - Ca+2 1.849e-002 2.778e-002 -1.733 -1.556 0.177 -14.41 -Cl 4.650e+000 - Cl- 4.650e+000 2.806e+000 0.667 0.448 -0.219 20.04 -K 7.870e-002 - K+ 7.870e-002 5.905e-002 -1.104 -1.229 -0.125 11.98 -Mg 4.454e-001 - Mg+2 4.452e-001 1.083e+000 -0.351 0.035 0.386 -17.92 - MgCO3 1.296e-004 1.296e-004 -3.887 -3.887 0.000 -17.09 - MgOH+ 5.153e-005 3.764e-005 -4.288 -4.424 -0.136 (0) -Na 4.036e+000 - Na+ 4.036e+000 5.415e+000 0.606 0.734 0.128 1.32 -S(6) 1.746e-001 - SO4-2 1.746e-001 1.436e-003 -0.758 -2.843 -2.085 26.51 - HSO4- 1.061e-008 4.957e-009 -7.974 -8.305 -0.330 42.00 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.17 -4.40 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -3.52 -5.30 -1.78 K2SO4 - Bischofite -4.07 0.39 4.46 MgCl2:6H2O - Bloedite -2.20 -4.55 -2.35 Na2Mg(SO4)2:4H2O - Brucite -2.38 -13.26 -10.88 Mg(OH)2 - Burkeite -7.36 -8.13 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -4.72 -0.39 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 1.86 -15.22 -17.08 CaMg(CO3)2 - Epsomite -1.56 -3.44 -1.88 MgSO4:7H2O - Gaylussite -4.82 -14.24 -9.42 CaNa2(CO3)2:5H2O - Glaserite -4.84 -8.64 -3.80 NaK3(SO4)2 - Glauberite -0.53 -5.78 -5.25 Na2Ca(SO4)2 - Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.59 -0.09 1.50 H2O - Halite -0.39 1.18 1.57 NaCl - Hexahydrite -1.72 -3.35 -1.63 MgSO4:6H2O - Kainite -3.67 -3.86 -0.19 KMgClSO4:3H2O - Kalicinite -5.46 -15.52 -10.06 KHCO3 - Kieserite -2.78 -2.90 -0.12 MgSO4:H2O - Labile_S -1.66 -7.33 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -2.28 -3.17 -0.89 MgSO4:4H2O - Leonite -4.49 -8.47 -3.98 K2Mg(SO4)2:4H2O - Magnesite 1.02 -6.82 -7.83 MgCO3 - Mirabilite -1.07 -2.28 -1.21 Na2SO4:10H2O - Misenite -63.57 -74.38 -10.81 K8H6(SO4)7 - Nahcolite -2.82 -13.56 -10.74 NaHCO3 - Natron -5.46 -6.29 -0.82 Na2CO3:10H2O - Nesquehonite -1.92 -7.09 -5.17 MgCO3:3H2O - Pentahydrite -1.98 -3.26 -1.28 MgSO4:5H2O - Pirssonite -4.74 -13.97 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -3.34 -17.09 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.66 -14.85 -5.19 Ca(OH)2 - Schoenite -4.32 -8.65 -4.33 K2Mg(SO4)2:6H2O - Sylvite -1.68 -0.78 0.90 KCl - Syngenite -2.34 -9.79 -7.45 K2Ca(SO4)2:H2O - Trona -7.74 -19.12 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 10. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.09 -4.32 -4.22 0.000e+000 0 0.000e+000 -Bischofite -3.42 1.03 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 5.362e-006 -Calcite 0.00 -8.41 -8.41 4.086e-004 4.004e-004 -8.136e-006 -Carnallite -3.74 0.59 4.33 0.000e+000 0 0.000e+000 -Epsomite -1.31 -3.19 -1.88 0.000e+000 0 0.000e+000 -Glauberite -0.02 -5.27 -5.25 0.000e+000 0 0.000e+000 -Gypsum 0.00 -4.58 -4.58 4.268e-003 4.966e-003 6.990e-004 -Halite 0.00 1.57 1.57 0.000e+000 2.327e-002 2.327e-002 -Hexahydrite -1.42 -3.06 -1.63 0.000e+000 0 0.000e+000 -Kieserite -2.28 -2.40 -0.12 0.000e+000 0 0.000e+000 -Polyhalite -2.40 -16.14 -13.74 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 9.785e-003 4.401e-004 - C 9.143e-004 4.113e-005 - Ca 1.054e-002 4.743e-004 - Cl 5.998e+000 2.698e-001 - K 1.103e-001 4.960e-003 - Mg 6.241e-001 2.807e-002 - Na 5.138e+000 2.311e-001 - S 2.291e-001 1.030e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.384 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 467460 - Density (g/cm3) = 1.21428 - Volume (L) = 0.05142 - Activity of water = 0.741 - Ionic strength = 7.354e+000 - Mass of water (kg) = 4.498e-002 - Total alkalinity (eq/kg) = 1.500e-003 - Total CO2 (mol/kg) = 9.143e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.39 - Iterations = 20 - Gamma iterations = 6 - Osmotic coefficient = 1.37578 - Density of water = 0.99706 - Total H = 4.993375e+000 - Total O = 2.538021e+000 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 9.013e-007 1.806e-007 -6.045 -6.743 -0.698 5.32 - H+ 4.812e-009 4.131e-008 -8.318 -7.384 0.934 0.00 - H2O 5.551e+001 7.405e-001 1.744 -0.130 0.000 18.07 -Br 9.785e-003 - Br- 9.785e-003 8.930e-003 -2.009 -2.049 -0.040 27.34 -C(4) 9.143e-004 - HCO3- 5.083e-004 8.949e-005 -3.294 -4.048 -0.754 40.28 - MgCO3 3.704e-004 3.704e-004 -3.431 -3.431 0.000 -17.09 - CO3-2 3.187e-005 9.918e-008 -4.497 -7.004 -2.507 10.45 - CO2 3.709e-006 1.096e-005 -5.431 -4.960 0.471 30.26 -Ca 1.054e-002 - Ca+2 1.054e-002 3.957e-002 -1.977 -1.403 0.574 -13.75 -Cl 5.998e+000 - Cl- 5.998e+000 3.852e+000 0.778 0.586 -0.192 20.28 -K 1.103e-001 - K+ 1.103e-001 9.444e-002 -0.958 -1.025 -0.067 12.72 -Mg 6.241e-001 - Mg+2 6.235e-001 4.407e+000 -0.205 0.644 0.849 -17.19 - MgCO3 3.704e-004 3.704e-004 -3.431 -3.431 0.000 -17.09 - MgOH+ 1.864e-004 1.226e-004 -3.730 -3.911 -0.182 (0) -Na 5.138e+000 - Na+ 5.138e+000 9.646e+000 0.711 0.984 0.274 1.80 -S(6) 2.291e-001 - SO4-2 2.291e-001 1.211e-003 -0.640 -2.917 -2.277 28.20 - HSO4- 1.093e-008 4.766e-009 -7.961 -8.322 -0.360 42.17 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.09 -4.32 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -3.19 -4.97 -1.78 K2SO4 - Bischofite -3.42 1.03 4.46 MgCl2:6H2O - Bloedite -1.40 -3.74 -2.35 Na2Mg(SO4)2:4H2O - Brucite -1.96 -12.84 -10.88 Mg(OH)2 - Burkeite -6.16 -6.93 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -3.74 0.59 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 2.32 -14.77 -17.08 CaMg(CO3)2 - Epsomite -1.31 -3.19 -1.88 MgSO4:7H2O - Gaylussite -4.67 -14.09 -9.42 CaNa2(CO3)2:5H2O - Glaserite -4.12 -7.92 -3.80 NaK3(SO4)2 - Glauberite -0.02 -5.27 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.63 -0.13 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -1.42 -3.06 -1.63 MgSO4:6H2O - Kainite -2.91 -3.10 -0.19 KMgClSO4:3H2O - Kalicinite -5.35 -15.41 -10.06 KHCO3 - Kieserite -2.28 -2.40 -0.12 MgSO4:H2O - Labile_S -0.80 -6.48 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -1.91 -2.79 -0.89 MgSO4:4H2O - Leonite -3.78 -7.76 -3.98 K2Mg(SO4)2:4H2O - Magnesite 1.47 -6.36 -7.83 MgCO3 - Mirabilite -1.04 -2.25 -1.21 Na2SO4:10H2O - Misenite -62.11 -72.92 -10.81 K8H6(SO4)7 - Nahcolite -2.66 -13.40 -10.74 NaHCO3 - Natron -5.51 -6.34 -0.82 Na2CO3:10H2O - Nesquehonite -1.58 -6.75 -5.17 MgCO3:3H2O - Pentahydrite -1.64 -2.93 -1.28 MgSO4:5H2O - Pirssonite -4.47 -13.70 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -2.40 -16.14 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.70 -14.89 -5.19 Ca(OH)2 - Schoenite -3.69 -8.02 -4.33 K2Mg(SO4)2:6H2O - Sylvite -1.34 -0.44 0.90 KCl - Syngenite -1.97 -9.42 -7.45 K2Ca(SO4)2:H2O - Trona -7.31 -18.70 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 11. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.08 -4.31 -4.22 0.000e+000 0 0.000e+000 -Bischofite -3.11 1.34 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 4.270e-006 -Calcite 0.00 -8.41 -8.41 4.004e-004 3.970e-004 -3.400e-006 -Carnallite -3.17 1.16 4.33 0.000e+000 0 0.000e+000 -Epsomite -0.99 -2.87 -1.88 0.000e+000 0 0.000e+000 -Glauberite -0.00 -5.25 -5.25 0.000e+000 2.034e-003 2.034e-003 -Gypsum 0.00 -4.58 -4.58 4.966e-003 3.182e-003 -1.784e-003 -Halite 0.00 1.57 1.57 2.327e-002 1.303e-001 1.071e-001 -Hexahydrite -1.10 -2.73 -1.63 0.000e+000 0 0.000e+000 -Kieserite -1.93 -2.05 -0.12 0.000e+000 0 0.000e+000 -Polyhalite -1.50 -15.25 -13.74 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 1.628e-002 4.401e-004 - C 1.489e-003 4.026e-005 - Ca 8.447e-003 2.283e-004 - Cl 6.020e+000 1.627e-001 - K 1.835e-001 4.960e-003 - Mg 1.039e+000 2.807e-002 - Na 4.438e+000 1.200e-001 - S 2.968e-001 8.022e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.400 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 485121 - Density (g/cm3) = 1.22168 - Volume (L) = 0.03091 - Activity of water = 0.731 - Ionic strength = 8.015e+000 - Mass of water (kg) = 2.703e-002 - Total alkalinity (eq/kg) = 2.748e-003 - Total CO2 (mol/kg) = 1.489e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.62 - Iterations = 22 - Gamma iterations = 6 - Osmotic coefficient = 1.45089 - Density of water = 0.99706 - Total H = 3.000512e+000 - Total O = 1.532459e+000 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.275e-006 1.848e-007 -5.895 -6.733 -0.839 6.02 - H+ 4.083e-009 3.983e-008 -8.389 -7.400 0.989 0.00 - H2O 5.551e+001 7.307e-001 1.744 -0.136 0.000 18.07 -Br 1.628e-002 - Br- 1.628e-002 1.609e-002 -1.788 -1.794 -0.005 27.45 -C(4) 1.489e-003 - MgCO3 8.205e-004 8.205e-004 -3.086 -3.086 0.000 -17.09 - HCO3- 5.998e-004 9.159e-005 -3.222 -4.038 -0.816 41.55 - CO3-2 6.550e-005 1.053e-007 -4.184 -6.978 -2.794 11.26 - CO2 3.528e-006 1.096e-005 -5.453 -4.960 0.492 30.26 -Ca 8.447e-003 - Ca+2 8.447e-003 3.727e-002 -2.073 -1.429 0.645 -13.51 -Cl 6.020e+000 - Cl- 6.020e+000 3.970e+000 0.780 0.599 -0.181 20.37 -K 1.835e-001 - K+ 1.835e-001 1.655e-001 -0.736 -0.781 -0.045 13.00 -Mg 1.039e+000 - Mg+2 1.037e+000 9.196e+000 0.016 0.964 0.948 -16.90 - MgCO3 8.205e-004 8.205e-004 -3.086 -3.086 0.000 -17.09 - MgOH+ 3.749e-004 2.619e-004 -3.426 -3.582 -0.156 (0) -Na 4.438e+000 - Na+ 4.438e+000 9.358e+000 0.647 0.971 0.324 1.97 -S(6) 2.968e-001 - SO4-2 2.968e-001 1.320e-003 -0.528 -2.879 -2.352 28.81 - HSO4- 9.651e-009 5.009e-009 -8.015 -8.300 -0.285 42.23 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.08 -4.31 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.67 -4.44 -1.78 K2SO4 - Bischofite -3.11 1.34 4.46 MgCl2:6H2O - Bloedite -1.05 -3.40 -2.35 Na2Mg(SO4)2:4H2O - Brucite -1.62 -12.50 -10.88 Mg(OH)2 - Burkeite -6.14 -6.91 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -3.17 1.16 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 2.66 -14.42 -17.08 CaMg(CO3)2 - Epsomite -0.99 -2.87 -1.88 MgSO4:7H2O - Gaylussite -4.70 -14.12 -9.42 CaNa2(CO3)2:5H2O - Glaserite -3.33 -7.13 -3.80 NaK3(SO4)2 - Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.64 -0.14 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -1.10 -2.73 -1.63 MgSO4:6H2O - Kainite -2.31 -2.51 -0.19 KMgClSO4:3H2O - Kalicinite -5.10 -15.16 -10.06 KHCO3 - Kieserite -1.93 -2.05 -0.12 MgSO4:H2O - Labile_S -0.78 -6.45 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -1.57 -2.46 -0.89 MgSO4:4H2O - Leonite -2.92 -6.90 -3.98 K2Mg(SO4)2:4H2O - Magnesite 1.82 -6.01 -7.83 MgCO3 - Mirabilite -1.09 -2.30 -1.21 Na2SO4:10H2O - Misenite -60.00 -70.80 -10.81 K8H6(SO4)7 - Nahcolite -2.66 -13.41 -10.74 NaHCO3 - Natron -5.57 -6.40 -0.82 Na2CO3:10H2O - Nesquehonite -1.26 -6.42 -5.17 MgCO3:3H2O - Pentahydrite -1.31 -2.60 -1.28 MgSO4:5H2O - Pirssonite -4.48 -13.71 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -1.50 -15.25 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.71 -14.90 -5.19 Ca(OH)2 - Schoenite -2.85 -7.17 -4.33 K2Mg(SO4)2:6H2O - Sylvite -1.08 -0.18 0.90 KCl - Syngenite -1.44 -8.89 -7.45 K2Ca(SO4)2:H2O - Trona -7.33 -18.71 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 12. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 2.500e-001 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.08 -4.30 -4.22 0.000e+000 0 0.000e+000 -Bischofite -2.98 1.47 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 1.288e-006 -Calcite 0.00 -8.41 -8.41 3.970e-004 3.941e-004 -2.972e-006 -Carnallite -2.94 1.39 4.33 0.000e+000 0 0.000e+000 -Epsomite -0.87 -2.75 -1.88 0.000e+000 0 0.000e+000 -Glauberite -0.00 -5.25 -5.25 2.034e-003 2.551e-003 5.174e-004 -Gypsum -0.00 -4.58 -4.58 3.182e-003 2.724e-003 -4.587e-004 -Halite 0.00 1.57 1.57 1.303e-001 1.569e-001 2.656e-002 -Hexahydrite -0.98 -2.61 -1.63 0.000e+000 0 0.000e+000 -Kieserite -1.79 -1.91 -0.12 0.000e+000 0 0.000e+000 -Polyhalite -1.16 -14.91 -13.74 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 1.953e-002 4.401e-004 - C 1.861e-003 4.194e-005 - Ca 7.656e-003 1.726e-004 - Cl 6.040e+000 1.362e-001 - K 2.200e-001 4.960e-003 - Mg 1.245e+000 2.807e-002 - Na 4.098e+000 9.237e-002 - S 3.303e-001 7.445e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.402 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 495832 - Density (g/cm3) = 1.22557 - Volume (L) = 0.02579 - Activity of water = 0.725 - Ionic strength = 8.353e+000 - Mass of water (kg) = 2.254e-002 - Total alkalinity (eq/kg) = 3.559e-003 - Total CO2 (mol/kg) = 1.861e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.74 - Iterations = 21 - Gamma iterations = 6 - Osmotic coefficient = 1.49143 - Density of water = 0.99706 - Total H = 2.502346e+000 - Total O = 1.281079e+000 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.493e-006 1.845e-007 -5.826 -6.734 -0.908 6.39 - H+ 3.776e-009 3.960e-008 -8.423 -7.402 1.021 0.00 - H2O 5.551e+001 7.251e-001 1.744 -0.140 0.000 18.07 -Br 1.953e-002 - Br- 1.953e-002 2.005e-002 -1.709 -1.698 0.011 27.51 -C(4) 1.861e-003 - MgCO3 1.120e-003 1.120e-003 -2.951 -2.951 0.000 -17.09 - HCO3- 6.470e-004 9.142e-005 -3.189 -4.039 -0.850 42.20 - CO3-2 9.058e-005 1.057e-007 -4.043 -6.976 -2.933 11.66 - CO2 3.434e-006 1.096e-005 -5.464 -4.960 0.504 30.26 -Ca 7.656e-003 - Ca+2 7.656e-003 3.713e-002 -2.116 -1.430 0.686 -13.38 -Cl 6.040e+000 - Cl- 6.040e+000 4.039e+000 0.781 0.606 -0.175 20.41 -K 2.200e-001 - K+ 2.200e-001 2.043e-001 -0.657 -0.690 -0.032 13.15 -Mg 1.245e+000 - Mg+2 1.244e+000 1.250e+001 0.095 1.097 1.002 -16.76 - MgCO3 1.120e-003 1.120e-003 -2.951 -2.951 0.000 -17.09 - MgOH+ 4.900e-004 3.553e-004 -3.310 -3.449 -0.140 (0) -Na 4.098e+000 - Na+ 4.098e+000 9.198e+000 0.613 0.964 0.351 2.06 -S(6) 3.303e-001 - SO4-2 3.303e-001 1.346e-003 -0.481 -2.871 -2.390 29.11 - HSO4- 8.990e-009 5.077e-009 -8.046 -8.294 -0.248 42.25 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.08 -4.30 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.47 -4.25 -1.78 K2SO4 - Bischofite -2.98 1.47 4.46 MgCl2:6H2O - Bloedite -0.93 -3.28 -2.35 Na2Mg(SO4)2:4H2O - Brucite -1.49 -12.37 -10.88 Mg(OH)2 - Burkeite -6.16 -6.94 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.94 1.39 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 2.80 -14.29 -17.08 CaMg(CO3)2 - Epsomite -0.87 -2.75 -1.88 MgSO4:7H2O - Gaylussite -4.73 -14.15 -9.42 CaNa2(CO3)2:5H2O - Glaserite -3.04 -6.85 -3.80 NaK3(SO4)2 - Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.64 -0.14 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.98 -2.61 -1.63 MgSO4:6H2O - Kainite -2.08 -2.28 -0.19 KMgClSO4:3H2O - Kalicinite -5.01 -15.07 -10.06 KHCO3 - Kieserite -1.79 -1.91 -0.12 MgSO4:H2O - Labile_S -0.80 -6.47 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -1.45 -2.33 -0.89 MgSO4:4H2O - Leonite -2.60 -6.58 -3.98 K2Mg(SO4)2:4H2O - Magnesite 1.95 -5.88 -7.83 MgCO3 - Mirabilite -1.13 -2.34 -1.21 Na2SO4:10H2O - Misenite -59.22 -70.03 -10.81 K8H6(SO4)7 - Nahcolite -2.67 -13.41 -10.74 NaHCO3 - Natron -5.62 -6.44 -0.82 Na2CO3:10H2O - Nesquehonite -1.13 -6.30 -5.17 MgCO3:3H2O - Pentahydrite -1.19 -2.47 -1.28 MgSO4:5H2O - Pirssonite -4.50 -13.73 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -1.16 -14.91 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.71 -14.90 -5.19 Ca(OH)2 - Schoenite -2.53 -6.86 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.98 -0.08 0.90 KCl - Syngenite -1.24 -8.69 -7.45 K2Ca(SO4)2:H2O - Trona -7.36 -18.74 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 13. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 2.500e-001 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.07 -4.29 -4.22 0.000e+000 0 0.000e+000 -Bischofite -2.81 1.65 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 1.506e-006 -Calcite 0.00 -8.41 -8.41 3.941e-004 3.876e-004 -6.469e-006 -Carnallite -2.64 1.69 4.33 0.000e+000 0 0.000e+000 -Epsomite -0.71 -2.59 -1.88 0.000e+000 0 0.000e+000 -Glauberite 0.00 -5.24 -5.25 2.551e-003 2.909e-003 3.576e-004 -Gypsum 0.00 -4.58 -4.58 2.724e-003 2.427e-003 -2.966e-004 -Halite 0.00 1.57 1.57 1.569e-001 1.834e-001 2.651e-002 -Hexahydrite -0.81 -2.45 -1.63 0.000e+000 0 0.000e+000 -Kieserite -1.60 -1.72 -0.12 0.000e+000 0 0.000e+000 -Polyhalite -0.71 -14.45 -13.74 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.439e-002 4.401e-004 - C 2.599e-003 4.690e-005 - Ca 6.539e-003 1.180e-004 - Cl 6.075e+000 1.096e-001 - K 2.748e-001 4.960e-003 - Mg 1.555e+000 2.807e-002 - Na 3.609e+000 6.514e-002 - S 3.893e-001 7.027e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.406 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 515133 - Density (g/cm3) = 1.23221 - Volume (L) = 0.02068 - Activity of water = 0.716 - Ionic strength = 8.890e+000 - Mass of water (kg) = 1.805e-002 - Total alkalinity (eq/kg) = 5.162e-003 - Total CO2 (mol/kg) = 2.599e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.90 - Iterations = 24 - Gamma iterations = 6 - Osmotic coefficient = 1.55543 - Density of water = 0.99706 - Total H = 2.003533e+000 - Total O = 1.030014e+000 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.883e-006 1.836e-007 -5.725 -6.736 -1.011 6.96 - H+ 3.323e-009 3.927e-008 -8.479 -7.406 1.073 0.00 - H2O 5.551e+001 7.157e-001 1.744 -0.145 0.000 18.07 -Br 2.439e-002 - Br- 2.439e-002 2.652e-002 -1.613 -1.576 0.036 27.59 -C(4) 2.599e-003 - MgCO3 1.718e-003 1.718e-003 -2.765 -2.765 0.000 -17.09 - HCO3- 7.320e-004 9.100e-005 -3.135 -4.041 -0.905 43.24 - CO3-2 1.452e-004 1.061e-007 -3.838 -6.974 -3.136 12.30 - CO2 3.281e-006 1.096e-005 -5.484 -4.960 0.524 30.26 -Ca 6.539e-003 - Ca+2 6.539e-003 3.698e-002 -2.185 -1.432 0.753 -13.18 -Cl 6.075e+000 - Cl- 6.075e+000 4.154e+000 0.784 0.618 -0.165 20.47 -K 2.748e-001 - K+ 2.748e-001 2.671e-001 -0.561 -0.573 -0.012 13.38 -Mg 1.555e+000 - Mg+2 1.553e+000 1.911e+001 0.191 1.281 1.090 -16.53 - MgCO3 1.718e-003 1.718e-003 -2.765 -2.765 0.000 -17.09 - MgOH+ 7.008e-004 5.407e-004 -3.154 -3.267 -0.113 (0) -Na 3.609e+000 - Na+ 3.609e+000 8.943e+000 0.557 0.951 0.394 2.20 -S(6) 3.893e-001 - SO4-2 3.893e-001 1.387e-003 -0.410 -2.858 -2.448 29.57 - HSO4- 8.131e-009 5.188e-009 -8.090 -8.285 -0.195 42.29 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.07 -4.29 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.23 -4.00 -1.78 K2SO4 - Bischofite -2.81 1.65 4.46 MgCl2:6H2O - Bloedite -0.77 -3.11 -2.35 Na2Mg(SO4)2:4H2O - Brucite -1.31 -12.19 -10.88 Mg(OH)2 - Burkeite -6.21 -6.98 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.64 1.69 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 2.98 -14.10 -17.08 CaMg(CO3)2 - Epsomite -0.71 -2.59 -1.88 MgSO4:7H2O - Gaylussite -4.78 -14.20 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.68 -6.48 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.24 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.65 -0.15 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.81 -2.45 -1.63 MgSO4:6H2O - Kainite -1.77 -1.97 -0.19 KMgClSO4:3H2O - Kalicinite -4.90 -14.95 -10.06 KHCO3 - Kieserite -1.60 -1.72 -0.12 MgSO4:H2O - Labile_S -0.82 -6.49 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -1.27 -2.16 -0.89 MgSO4:4H2O - Leonite -2.18 -6.16 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.14 -5.69 -7.83 MgCO3 - Mirabilite -1.19 -2.41 -1.21 Na2SO4:10H2O - Misenite -58.22 -69.03 -10.81 K8H6(SO4)7 - Nahcolite -2.69 -13.43 -10.74 NaHCO3 - Natron -5.70 -6.52 -0.82 Na2CO3:10H2O - Nesquehonite -0.96 -6.13 -5.17 MgCO3:3H2O - Pentahydrite -1.02 -2.30 -1.28 MgSO4:5H2O - Pirssonite -4.53 -13.77 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -0.71 -14.45 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.71 -14.90 -5.19 Ca(OH)2 - Schoenite -2.12 -6.45 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.85 0.05 0.90 KCl - Syngenite -0.99 -8.44 -7.45 K2Ca(SO4)2:H2O - Trona -7.41 -18.79 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 14. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 1.760e-001 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.05 -4.28 -4.22 0.000e+000 0 0.000e+000 -Bischofite -2.64 1.82 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 1.362e-006 -Calcite 0.00 -8.41 -8.41 3.876e-004 3.777e-004 -9.938e-006 -Carnallite -2.35 1.98 4.33 0.000e+000 0 0.000e+000 -Epsomite -0.56 -2.44 -1.88 0.000e+000 0 0.000e+000 -Glauberite 0.00 -5.25 -5.25 2.909e-003 2.946e-003 3.731e-005 -Gypsum 0.00 -4.58 -4.58 2.427e-003 2.437e-003 9.592e-006 -Halite 0.00 1.57 1.57 1.834e-001 2.020e-001 1.864e-002 -Hexahydrite -0.66 -2.29 -1.63 0.000e+000 0 0.000e+000 -Kieserite -1.41 -1.53 -0.12 0.000e+000 0 0.000e+000 -Polyhalite -0.27 -14.01 -13.74 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.959e-002 4.401e-004 - C 3.729e-003 5.548e-005 - Ca 5.448e-003 8.105e-005 - Cl 6.117e+000 9.100e-002 - K 3.334e-001 4.960e-003 - Mg 1.887e+000 2.807e-002 - Na 3.121e+000 4.643e-002 - S 4.667e-001 6.943e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.410 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 539390 - Density (g/cm3) = 1.24052 - Volume (L) = 0.01709 - Activity of water = 0.704 - Ionic strength = 9.513e+000 - Mass of water (kg) = 1.488e-002 - Total alkalinity (eq/kg) = 7.598e-003 - Total CO2 (mol/kg) = 3.729e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.06 - Iterations = 22 - Gamma iterations = 6 - Osmotic coefficient = 1.62789 - Density of water = 0.99706 - Total H = 1.651494e+000 - Total O = 8.536850e-001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.395e-006 1.822e-007 -5.621 -6.739 -1.119 7.62 - H+ 2.854e-009 3.893e-008 -8.545 -7.410 1.135 0.00 - H2O 5.551e+001 7.041e-001 1.744 -0.152 0.000 18.07 -Br 2.959e-002 - Br- 2.959e-002 3.424e-002 -1.529 -1.465 0.063 27.69 -C(4) 3.729e-003 - MgCO3 2.642e-003 2.642e-003 -2.578 -2.578 0.000 -17.09 - HCO3- 8.487e-004 9.030e-005 -3.071 -4.044 -0.973 44.43 - CO3-2 2.356e-004 1.062e-007 -3.628 -6.974 -3.346 13.03 - CO2 3.098e-006 1.096e-005 -5.509 -4.960 0.549 30.26 -Ca 5.448e-003 - Ca+2 5.448e-003 3.695e-002 -2.264 -1.432 0.831 -12.94 -Cl 6.117e+000 - Cl- 6.117e+000 4.294e+000 0.787 0.633 -0.154 20.54 -K 3.334e-001 - K+ 3.334e-001 3.410e-001 -0.477 -0.467 0.010 13.65 -Mg 1.887e+000 - Mg+2 1.883e+000 2.935e+001 0.275 1.468 1.193 -16.27 - MgCO3 2.642e-003 2.642e-003 -2.578 -2.578 0.000 -17.09 - MgOH+ 9.920e-004 8.242e-004 -3.003 -3.084 -0.080 (0) -Na 3.121e+000 - Na+ 3.121e+000 8.652e+000 0.494 0.937 0.443 2.35 -S(6) 4.667e-001 - SO4-2 4.667e-001 1.434e-003 -0.331 -2.843 -2.512 30.09 - HSO4- 7.368e-009 5.319e-009 -8.133 -8.274 -0.142 42.34 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.05 -4.28 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.00 -3.78 -1.78 K2SO4 - Bischofite -2.64 1.82 4.46 MgCl2:6H2O - Bloedite -0.61 -2.95 -2.35 Na2Mg(SO4)2:4H2O - Brucite -1.13 -12.01 -10.88 Mg(OH)2 - Burkeite -6.27 -7.04 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.35 1.98 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 3.17 -13.91 -17.08 CaMg(CO3)2 - Epsomite -0.56 -2.44 -1.88 MgSO4:7H2O - Gaylussite -4.85 -14.27 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.35 -6.15 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.66 -0.15 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.66 -2.29 -1.63 MgSO4:6H2O - Kainite -1.47 -1.67 -0.19 KMgClSO4:3H2O - Kalicinite -4.79 -14.85 -10.06 KHCO3 - Kieserite -1.41 -1.53 -0.12 MgSO4:H2O - Labile_S -0.85 -6.52 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -1.10 -1.99 -0.89 MgSO4:4H2O - Leonite -1.78 -5.76 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.33 -5.51 -7.83 MgCO3 - Mirabilite -1.28 -2.49 -1.21 Na2SO4:10H2O - Misenite -57.29 -68.10 -10.81 K8H6(SO4)7 - Nahcolite -2.70 -13.45 -10.74 NaHCO3 - Natron -5.80 -6.62 -0.82 Na2CO3:10H2O - Nesquehonite -0.80 -5.96 -5.17 MgCO3:3H2O - Pentahydrite -0.85 -2.14 -1.28 MgSO4:5H2O - Pirssonite -4.58 -13.81 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -0.27 -14.01 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.72 -14.91 -5.19 Ca(OH)2 - Schoenite -1.74 -6.07 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.73 0.17 0.90 KCl - Syngenite -0.76 -8.21 -7.45 K2Ca(SO4)2:H2O - Trona -7.47 -18.85 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 15. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 5.000e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.05 -4.27 -4.22 0.000e+000 0 0.000e+000 -Bischofite -2.57 1.88 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 4.772e-007 -Calcite 0.00 -8.41 -8.41 3.777e-004 3.731e-004 -4.596e-006 -Carnallite -2.24 2.09 4.33 0.000e+000 0 0.000e+000 -Epsomite -0.51 -2.39 -1.88 0.000e+000 0 0.000e+000 -Glauberite -0.00 -5.25 -5.25 2.946e-003 2.894e-003 -5.167e-005 -Gypsum 0.00 -4.58 -4.58 2.437e-003 2.503e-003 6.638e-005 -Halite 0.00 1.57 1.57 2.020e-001 2.073e-001 5.297e-003 -Hexahydrite -0.60 -2.23 -1.63 0.000e+000 0 0.000e+000 -Kieserite -1.34 -1.46 -0.12 0.000e+000 0 0.000e+000 -Polyhalite -0.11 -13.86 -13.74 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 3.150e-002 4.401e-004 - C 4.265e-003 5.960e-005 - Ca 5.077e-003 7.094e-005 - Cl 6.133e+000 8.570e-002 - K 3.550e-001 4.960e-003 - Mg 2.009e+000 2.807e-002 - Na 2.951e+000 4.123e-002 - S 4.995e-001 6.980e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.411 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 548763 - Density (g/cm3) = 1.24393 - Volume (L) = 0.01608 - Activity of water = 0.699 - Ionic strength = 9.755e+000 - Mass of water (kg) = 1.397e-002 - Total alkalinity (eq/kg) = 8.747e-003 - Total CO2 (mol/kg) = 4.265e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.11 - Iterations = 21 - Gamma iterations = 6 - Osmotic coefficient = 1.65552 - Density of water = 0.99706 - Total H = 1.551229e+000 - Total O = 8.037129e-001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.612e-006 1.816e-007 -5.583 -6.741 -1.158 7.88 - H+ 2.687e-009 3.882e-008 -8.571 -7.411 1.160 0.00 - H2O 5.551e+001 6.995e-001 1.744 -0.155 0.000 18.07 -Br 3.150e-002 - Br- 3.150e-002 3.730e-002 -1.502 -1.428 0.073 27.73 -C(4) 4.265e-003 - MgCO3 3.082e-003 3.082e-003 -2.511 -2.511 0.000 -17.09 - HCO3- 9.004e-004 8.997e-005 -3.046 -4.046 -1.000 44.90 - CO3-2 2.800e-004 1.061e-007 -3.553 -6.974 -3.421 13.31 - CO2 3.026e-006 1.096e-005 -5.519 -4.960 0.559 30.26 -Ca 5.077e-003 - Ca+2 5.077e-003 3.698e-002 -2.294 -1.432 0.862 -12.85 -Cl 6.133e+000 - Cl- 6.133e+000 4.350e+000 0.788 0.639 -0.149 20.57 -K 3.550e-001 - K+ 3.550e-001 3.701e-001 -0.450 -0.432 0.018 13.75 -Mg 2.009e+000 - Mg+2 2.005e+000 3.427e+001 0.302 1.535 1.233 -16.16 - MgCO3 3.082e-003 3.082e-003 -2.511 -2.511 0.000 -17.09 - MgOH+ 1.121e-003 9.586e-004 -2.951 -3.018 -0.068 (0) -Na 2.951e+000 - Na+ 2.951e+000 8.541e+000 0.470 0.931 0.462 2.41 -S(6) 4.995e-001 - SO4-2 4.995e-001 1.452e-003 -0.301 -2.838 -2.536 30.29 - HSO4- 7.123e-009 5.370e-009 -8.147 -8.270 -0.123 42.35 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.05 -4.27 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -1.93 -3.70 -1.78 K2SO4 - Bischofite -2.57 1.88 4.46 MgCl2:6H2O - Bloedite -0.55 -2.90 -2.35 Na2Mg(SO4)2:4H2O - Brucite -1.07 -11.95 -10.88 Mg(OH)2 - Burkeite -6.29 -7.06 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.24 2.09 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 3.24 -13.85 -17.08 CaMg(CO3)2 - Epsomite -0.51 -2.39 -1.88 MgSO4:7H2O - Gaylussite -4.87 -14.29 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.24 -6.04 -3.80 NaK3(SO4)2 - Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.66 -0.16 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.60 -2.23 -1.63 MgSO4:6H2O - Kainite -1.37 -1.56 -0.19 KMgClSO4:3H2O - Kalicinite -4.76 -14.82 -10.06 KHCO3 - Kieserite -1.34 -1.46 -0.12 MgSO4:H2O - Labile_S -0.86 -6.53 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -1.04 -1.92 -0.89 MgSO4:4H2O - Leonite -1.65 -5.63 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.39 -5.44 -7.83 MgCO3 - Mirabilite -1.31 -2.53 -1.21 Na2SO4:10H2O - Misenite -56.98 -67.79 -10.81 K8H6(SO4)7 - Nahcolite -2.71 -13.45 -10.74 NaHCO3 - Natron -5.84 -6.66 -0.82 Na2CO3:10H2O - Nesquehonite -0.74 -5.91 -5.17 MgCO3:3H2O - Pentahydrite -0.79 -2.08 -1.28 MgSO4:5H2O - Pirssonite -4.59 -13.83 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -0.11 -13.86 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.72 -14.91 -5.19 Ca(OH)2 - Schoenite -1.61 -5.94 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.69 0.21 0.90 KCl - Syngenite -0.68 -8.13 -7.45 K2Ca(SO4)2:H2O - Trona -7.49 -18.88 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 16. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 5.000e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.04 -4.26 -4.22 0.000e+000 0 0.000e+000 -Bischofite -2.51 1.94 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 4.715e-007 -Calcite 0.00 -8.41 -8.41 3.731e-004 3.681e-004 -4.964e-006 -Carnallite -2.16 2.17 4.33 0.000e+000 0 0.000e+000 -Epsomite -0.46 -2.34 -1.88 0.000e+000 0 0.000e+000 -Glauberite 0.00 -5.25 -5.25 2.894e-003 2.592e-003 -3.023e-004 -Gypsum 0.00 -4.58 -4.58 2.503e-003 2.540e-003 3.668e-005 -Halite 0.00 1.57 1.57 2.073e-001 2.128e-001 5.477e-003 -Hexahydrite -0.54 -2.18 -1.63 0.000e+000 0 0.000e+000 -Kieserite -1.26 -1.39 -0.12 0.000e+000 0 0.000e+000 -Polyhalite 0.00 -13.74 -13.74 0.000e+000 1.399e-004 1.399e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 3.368e-002 4.401e-004 - C 4.905e-003 6.409e-005 - Ca 4.714e-003 6.159e-005 - Cl 6.140e+000 8.023e-002 - K 3.582e-001 4.680e-003 - Mg 2.138e+000 2.793e-002 - Na 2.783e+000 3.636e-002 - S 5.348e-001 6.988e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.412 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 557669 - Density (g/cm3) = 1.24730 - Volume (L) = 0.01505 - Activity of water = 0.695 - Ionic strength = 1.000e+001 - Mass of water (kg) = 1.307e-002 - Total alkalinity (eq/kg) = 1.011e-002 - Total CO2 (mol/kg) = 4.905e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.17 - Iterations = 20 - Gamma iterations = 6 - Osmotic coefficient = 1.68640 - Density of water = 0.99706 - Total H = 1.450522e+000 - Total O = 7.534058e-001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.865e-006 1.805e-007 -5.543 -6.743 -1.201 8.14 - H+ 2.528e-009 3.877e-008 -8.597 -7.412 1.186 0.00 - H2O 5.551e+001 6.946e-001 1.744 -0.158 0.000 18.07 -Br 3.368e-002 - Br- 3.368e-002 4.084e-002 -1.473 -1.389 0.084 27.76 -C(4) 4.905e-003 - MgCO3 3.608e-003 3.608e-003 -2.443 -2.443 0.000 -17.09 - HCO3- 9.581e-004 8.946e-005 -3.019 -4.048 -1.030 45.38 - CO3-2 3.365e-004 1.057e-007 -3.473 -6.976 -3.503 13.59 - CO2 2.951e-006 1.096e-005 -5.530 -4.960 0.570 30.26 -Ca 4.714e-003 - Ca+2 4.714e-003 3.714e-002 -2.327 -1.430 0.896 -12.76 -Cl 6.140e+000 - Cl- 6.140e+000 4.401e+000 0.788 0.644 -0.145 20.59 -K 3.582e-001 - K+ 3.582e-001 3.815e-001 -0.446 -0.418 0.027 13.86 -Mg 2.138e+000 - Mg+2 2.133e+000 4.029e+001 0.329 1.605 1.276 -16.06 - MgCO3 3.608e-003 3.608e-003 -2.443 -2.443 0.000 -17.09 - MgOH+ 1.265e-003 1.121e-003 -2.898 -2.951 -0.053 (0) -Na 2.783e+000 - Na+ 2.783e+000 8.442e+000 0.444 0.926 0.482 2.48 -S(6) 5.348e-001 - SO4-2 5.348e-001 1.466e-003 -0.272 -2.834 -2.562 30.49 - HSO4- 6.859e-009 5.414e-009 -8.164 -8.266 -0.103 42.37 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.04 -4.26 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -1.89 -3.67 -1.78 K2SO4 - Bischofite -2.51 1.94 4.46 MgCl2:6H2O - Bloedite -0.50 -2.84 -2.35 Na2Mg(SO4)2:4H2O - Brucite -1.00 -11.88 -10.88 Mg(OH)2 - Burkeite -6.31 -7.09 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.16 2.17 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 3.31 -13.78 -17.08 CaMg(CO3)2 - Epsomite -0.46 -2.34 -1.88 MgSO4:7H2O - Gaylussite -4.90 -14.32 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.19 -6.00 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.66 -0.16 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.54 -2.18 -1.63 MgSO4:6H2O - Kainite -1.29 -1.48 -0.19 KMgClSO4:3H2O - Kalicinite -4.75 -14.81 -10.06 KHCO3 - Kieserite -1.26 -1.39 -0.12 MgSO4:H2O - Labile_S -0.87 -6.54 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.97 -1.86 -0.89 MgSO4:4H2O - Leonite -1.55 -5.53 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.46 -5.37 -7.83 MgCO3 - Mirabilite -1.35 -2.56 -1.21 Na2SO4:10H2O - Misenite -56.85 -67.65 -10.81 K8H6(SO4)7 - Nahcolite -2.72 -13.46 -10.74 NaHCO3 - Natron -5.88 -6.71 -0.82 Na2CO3:10H2O - Nesquehonite -0.68 -5.85 -5.17 MgCO3:3H2O - Pentahydrite -0.73 -2.02 -1.28 MgSO4:5H2O - Pirssonite -4.61 -13.85 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.73 -14.92 -5.19 Ca(OH)2 - Schoenite -1.52 -5.85 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.67 0.23 0.90 KCl - Syngenite -0.65 -8.09 -7.45 K2Ca(SO4)2:H2O - Trona -7.52 -18.90 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 17. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 5.000e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.03 -4.26 -4.22 0.000e+000 0 0.000e+000 -Bischofite -2.45 2.00 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 3.995e-007 -Calcite 0.00 -8.41 -8.41 3.681e-004 3.636e-004 -4.483e-006 -Carnallite -2.14 2.19 4.33 0.000e+000 0 0.000e+000 -Epsomite -0.40 -2.29 -1.88 0.000e+000 0 0.000e+000 -Glauberite 0.00 -5.25 -5.25 2.592e-003 1.882e-003 -7.103e-004 -Gypsum 0.00 -4.58 -4.58 2.540e-003 2.479e-003 -6.092e-005 -Halite 0.00 1.57 1.57 2.128e-001 2.186e-001 5.797e-003 -Hexahydrite -0.49 -2.12 -1.63 0.000e+000 0 0.000e+000 -Kieserite -1.20 -1.32 -0.12 0.000e+000 0 0.000e+000 -Polyhalite 0.00 -13.74 -13.74 1.399e-004 5.319e-004 3.920e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 3.621e-002 4.401e-004 - C 5.610e-003 6.818e-005 - Ca 4.391e-003 5.337e-005 - Cl 6.124e+000 7.443e-002 - K 3.206e-001 3.896e-003 - Mg 2.266e+000 2.754e-002 - Na 2.632e+000 3.198e-002 - S 5.679e-001 6.901e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.411 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 563614 - Density (g/cm3) = 1.24995 - Volume (L) = 0.01400 - Activity of water = 0.690 - Ionic strength = 1.022e+001 - Mass of water (kg) = 1.215e-002 - Total alkalinity (eq/kg) = 1.161e-002 - Total CO2 (mol/kg) = 5.610e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.25 - Iterations = 21 - Gamma iterations = 6 - Osmotic coefficient = 1.72044 - Density of water = 0.99706 - Total H = 1.349198e+000 - Total O = 7.024111e-001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 3.154e-006 1.790e-007 -5.501 -6.747 -1.246 8.37 - H+ 2.400e-009 3.886e-008 -8.620 -7.411 1.209 0.00 - H2O 5.551e+001 6.904e-001 1.744 -0.161 0.000 18.07 -Br 3.621e-002 - Br- 3.621e-002 4.482e-002 -1.441 -1.349 0.093 27.80 -C(4) 5.610e-003 - MgCO3 4.184e-003 4.184e-003 -2.378 -2.378 0.000 -17.09 - HCO3- 1.015e-003 8.871e-005 -2.993 -4.052 -1.059 45.80 - CO3-2 4.072e-004 1.045e-007 -3.390 -6.981 -3.591 13.84 - CO2 2.883e-006 1.096e-005 -5.540 -4.960 0.580 30.26 -Ca 4.391e-003 - Ca+2 4.391e-003 3.754e-002 -2.357 -1.425 0.932 -12.68 -Cl 6.124e+000 - Cl- 6.124e+000 4.431e+000 0.787 0.646 -0.141 20.62 -K 3.206e-001 - K+ 3.206e-001 3.497e-001 -0.494 -0.456 0.038 13.95 -Mg 2.266e+000 - Mg+2 2.260e+000 4.724e+001 0.354 1.674 1.320 -15.97 - MgCO3 4.184e-003 4.184e-003 -2.378 -2.378 0.000 -17.09 - MgOH+ 1.410e-003 1.303e-003 -2.851 -2.885 -0.034 (0) -Na 2.632e+000 - Na+ 2.632e+000 8.385e+000 0.420 0.923 0.503 2.53 -S(6) 5.679e-001 - SO4-2 5.679e-001 1.468e-003 -0.246 -2.833 -2.588 30.67 - HSO4- 6.567e-009 5.434e-009 -8.183 -8.265 -0.082 42.38 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.03 -4.26 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -1.97 -3.75 -1.78 K2SO4 - Bischofite -2.45 2.00 4.46 MgCl2:6H2O - Bloedite -0.44 -2.79 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.94 -11.82 -10.88 Mg(OH)2 - Burkeite -6.33 -7.11 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.14 2.19 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 3.37 -13.71 -17.08 CaMg(CO3)2 - Epsomite -0.40 -2.29 -1.88 MgSO4:7H2O - Gaylussite -4.92 -14.34 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.31 -6.11 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.66 -0.16 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.49 -2.12 -1.63 MgSO4:6H2O - Kainite -1.26 -1.45 -0.19 KMgClSO4:3H2O - Kalicinite -4.79 -14.85 -10.06 KHCO3 - Kieserite -1.20 -1.32 -0.12 MgSO4:H2O - Labile_S -0.88 -6.55 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.92 -1.80 -0.89 MgSO4:4H2O - Leonite -1.57 -5.55 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.53 -5.31 -7.83 MgCO3 - Mirabilite -1.38 -2.60 -1.21 Na2SO4:10H2O - Misenite -57.14 -67.95 -10.81 K8H6(SO4)7 - Nahcolite -2.73 -13.47 -10.74 NaHCO3 - Natron -5.92 -6.74 -0.82 Na2CO3:10H2O - Nesquehonite -0.62 -5.79 -5.17 MgCO3:3H2O - Pentahydrite -0.68 -1.96 -1.28 MgSO4:5H2O - Pirssonite -4.63 -13.86 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.73 -14.92 -5.19 Ca(OH)2 - Schoenite -1.54 -5.87 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.71 0.19 0.90 KCl - Syngenite -0.72 -8.17 -7.45 K2Ca(SO4)2:H2O - Trona -7.54 -18.92 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 18. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 5.000e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.03 -4.25 -4.22 0.000e+000 0 0.000e+000 -Bischofite -2.38 2.07 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 4.689e-007 -Calcite 0.00 -8.41 -8.41 3.636e-004 3.573e-004 -6.271e-006 -Carnallite -2.11 2.22 4.33 0.000e+000 0 0.000e+000 -Epsomite -0.35 -2.23 -1.88 0.000e+000 0 0.000e+000 -Glauberite 0.00 -5.25 -5.25 1.882e-003 1.168e-003 -7.140e-004 -Gypsum 0.00 -4.58 -4.58 2.479e-003 2.468e-003 -1.114e-005 -Halite 0.00 1.57 1.57 2.186e-001 2.244e-001 5.779e-003 -Hexahydrite -0.43 -2.06 -1.63 0.000e+000 0 0.000e+000 -Kieserite -1.12 -1.24 -0.12 0.000e+000 0 0.000e+000 -Polyhalite -0.00 -13.74 -13.74 5.319e-004 9.017e-004 3.697e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 3.916e-002 4.401e-004 - C 6.582e-003 7.398e-005 - Ca 4.028e-003 4.527e-005 - Cl 6.108e+000 6.865e-002 - K 2.808e-001 3.157e-003 - Mg 2.417e+000 2.717e-002 - Na 2.459e+000 2.763e-002 - S 6.105e-001 6.861e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.409 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 571695 - Density (g/cm3) = 1.25340 - Volume (L) = 0.01295 - Activity of water = 0.685 - Ionic strength = 1.050e+001 - Mass of water (kg) = 1.124e-002 - Total alkalinity (eq/kg) = 1.367e-002 - Total CO2 (mol/kg) = 6.582e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.34 - Iterations = 40 - Gamma iterations = 6 - Osmotic coefficient = 1.76136 - Density of water = 0.99706 - Total H = 1.247764e+000 - Total O = 6.515522e-001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 3.526e-006 1.771e-007 -5.453 -6.752 -1.299 8.67 - H+ 2.251e-009 3.896e-008 -8.648 -7.409 1.238 0.00 - H2O 5.551e+001 6.851e-001 1.744 -0.164 0.000 18.07 -Br 3.916e-002 - Br- 3.916e-002 4.965e-002 -1.407 -1.304 0.103 27.84 -C(4) 6.582e-003 - MgCO3 4.981e-003 4.981e-003 -2.303 -2.303 0.000 -17.09 - HCO3- 1.091e-003 8.778e-005 -2.962 -4.057 -1.094 46.34 - CO3-2 5.074e-004 1.031e-007 -3.295 -6.987 -3.692 14.16 - CO2 2.798e-006 1.096e-005 -5.553 -4.960 0.593 30.26 -Ca 4.028e-003 - Ca+2 4.028e-003 3.805e-002 -2.395 -1.420 0.975 -12.57 -Cl 6.108e+000 - Cl- 6.108e+000 4.471e+000 0.786 0.650 -0.136 20.64 -K 2.808e-001 - K+ 2.808e-001 3.152e-001 -0.552 -0.501 0.050 14.07 -Mg 2.417e+000 - Mg+2 2.411e+000 5.698e+001 0.382 1.756 1.374 -15.85 - MgCO3 4.981e-003 4.981e-003 -2.303 -2.303 0.000 -17.09 - MgOH+ 1.601e-003 1.555e-003 -2.796 -2.808 -0.013 (0) -Na 2.459e+000 - Na+ 2.459e+000 8.310e+000 0.391 0.920 0.529 2.60 -S(6) 6.105e-001 - SO4-2 6.105e-001 1.471e-003 -0.214 -2.832 -2.618 30.89 - HSO4- 6.253e-009 5.462e-009 -8.204 -8.263 -0.059 42.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.03 -4.25 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.06 -3.83 -1.78 K2SO4 - Bischofite -2.38 2.07 4.46 MgCl2:6H2O - Bloedite -0.38 -2.73 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.87 -11.75 -10.88 Mg(OH)2 - Burkeite -6.36 -7.13 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.11 2.22 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 3.45 -13.64 -17.08 CaMg(CO3)2 - Epsomite -0.35 -2.23 -1.88 MgSO4:7H2O - Gaylussite -4.95 -14.37 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.45 -6.25 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.67 -0.16 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.43 -2.06 -1.63 MgSO4:6H2O - Kainite -1.23 -1.42 -0.19 KMgClSO4:3H2O - Kalicinite -4.84 -14.90 -10.06 KHCO3 - Kieserite -1.12 -1.24 -0.12 MgSO4:H2O - Labile_S -0.89 -6.57 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.85 -1.73 -0.89 MgSO4:4H2O - Leonite -1.59 -5.57 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.60 -5.23 -7.83 MgCO3 - Mirabilite -1.42 -2.64 -1.21 Na2SO4:10H2O - Misenite -57.49 -68.29 -10.81 K8H6(SO4)7 - Nahcolite -2.73 -13.48 -10.74 NaHCO3 - Natron -5.96 -6.79 -0.82 Na2CO3:10H2O - Nesquehonite -0.56 -5.72 -5.17 MgCO3:3H2O - Pentahydrite -0.61 -1.90 -1.28 MgSO4:5H2O - Pirssonite -4.65 -13.88 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.73 -14.92 -5.19 Ca(OH)2 - Schoenite -1.57 -5.90 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.75 0.15 0.90 KCl - Syngenite -0.80 -8.25 -7.45 K2Ca(SO4)2:H2O - Trona -7.57 -18.95 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 19. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 3.000e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.02 -4.25 -4.22 0.000e+000 0 0.000e+000 -Bischofite -2.34 2.12 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 3.265e-007 -Calcite 0.00 -8.41 -8.41 3.573e-004 3.523e-004 -5.004e-006 -Carnallite -2.09 2.24 4.33 0.000e+000 0 0.000e+000 -Epsomite -0.31 -2.19 -1.88 0.000e+000 0 0.000e+000 -Glauberite 0.00 -5.25 -5.25 1.168e-003 7.331e-004 -4.345e-004 -Gypsum 0.00 -4.58 -4.58 2.468e-003 2.493e-003 2.524e-005 -Halite 0.00 1.57 1.57 2.244e-001 2.279e-001 3.459e-003 -Hexahydrite -0.39 -2.02 -1.63 0.000e+000 0 0.000e+000 -Kieserite -1.06 -1.19 -0.12 0.000e+000 0 0.000e+000 -Polyhalite 0.00 -13.74 -13.74 9.017e-004 1.111e-003 2.095e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 4.117e-002 4.401e-004 - C 7.357e-003 7.865e-005 - Ca 3.788e-003 4.050e-005 - Cl 6.098e+000 6.519e-002 - K 2.561e-001 2.738e-003 - Mg 2.522e+000 2.696e-002 - Na 2.343e+000 2.504e-002 - S 6.423e-001 6.867e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.408 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 577971 - Density (g/cm3) = 1.25606 - Volume (L) = 0.01233 - Activity of water = 0.681 - Ionic strength = 1.069e+001 - Mass of water (kg) = 1.069e-002 - Total alkalinity (eq/kg) = 1.531e-002 - Total CO2 (mol/kg) = 7.357e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.40 - Iterations = 32 - Gamma iterations = 7 - Osmotic coefficient = 1.79008 - Density of water = 0.99706 - Total H = 1.186825e+000 - Total O = 6.211198e-001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 3.802e-006 1.758e-007 -5.420 -6.755 -1.335 8.87 - H+ 2.149e-009 3.904e-008 -8.668 -7.408 1.259 0.00 - H2O 5.551e+001 6.811e-001 1.744 -0.167 0.000 18.07 -Br 4.117e-002 - Br- 4.117e-002 5.310e-002 -1.385 -1.275 0.111 27.86 -C(4) 7.357e-003 - MgCO3 5.616e-003 5.616e-003 -2.251 -2.251 0.000 -17.09 - HCO3- 1.149e-003 8.711e-005 -2.940 -4.060 -1.120 46.70 - CO3-2 5.890e-004 1.022e-007 -3.230 -6.991 -3.761 14.37 - CO2 2.738e-006 1.096e-005 -5.563 -4.960 0.602 30.26 -Ca 3.788e-003 - Ca+2 3.788e-003 3.841e-002 -2.422 -1.416 1.006 -12.50 -Cl 6.098e+000 - Cl- 6.098e+000 4.501e+000 0.785 0.653 -0.132 20.66 -K 2.561e-001 - K+ 2.561e-001 2.932e-001 -0.592 -0.533 0.059 14.15 -Mg 2.522e+000 - Mg+2 2.514e+000 6.487e+001 0.400 1.812 1.412 -15.77 - MgCO3 5.616e-003 5.616e-003 -2.251 -2.251 0.000 -17.09 - MgOH+ 1.746e-003 1.757e-003 -2.758 -2.755 0.003 (0) -Na 2.343e+000 - Na+ 2.343e+000 8.255e+000 0.370 0.917 0.547 2.64 -S(6) 6.423e-001 - SO4-2 6.423e-001 1.474e-003 -0.192 -2.831 -2.639 31.03 - HSO4- 6.056e-009 5.483e-009 -8.218 -8.261 -0.043 42.41 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.02 -4.25 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.12 -3.90 -1.78 K2SO4 - Bischofite -2.34 2.12 4.46 MgCl2:6H2O - Bloedite -0.34 -2.68 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.82 -11.70 -10.88 Mg(OH)2 - Burkeite -6.38 -7.15 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.09 2.24 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 3.50 -13.58 -17.08 CaMg(CO3)2 - Epsomite -0.31 -2.19 -1.88 MgSO4:7H2O - Gaylussite -4.98 -14.40 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.54 -6.34 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.67 -0.17 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.39 -2.02 -1.63 MgSO4:6H2O - Kainite -1.21 -1.40 -0.19 KMgClSO4:3H2O - Kalicinite -4.87 -14.93 -10.06 KHCO3 - Kieserite -1.06 -1.19 -0.12 MgSO4:H2O - Labile_S -0.90 -6.58 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.80 -1.69 -0.89 MgSO4:4H2O - Leonite -1.60 -5.58 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.66 -5.18 -7.83 MgCO3 - Mirabilite -1.45 -2.67 -1.21 Na2SO4:10H2O - Misenite -57.73 -68.53 -10.81 K8H6(SO4)7 - Nahcolite -2.74 -13.48 -10.74 NaHCO3 - Natron -6.00 -6.82 -0.82 Na2CO3:10H2O - Nesquehonite -0.51 -5.68 -5.17 MgCO3:3H2O - Pentahydrite -0.57 -1.85 -1.28 MgSO4:5H2O - Pirssonite -4.66 -13.90 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.74 -14.93 -5.19 Ca(OH)2 - Schoenite -1.59 -5.92 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.78 0.12 0.90 KCl - Syngenite -0.86 -8.31 -7.45 K2Ca(SO4)2:H2O - Trona -7.59 -18.97 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 20. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 3.000e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.02 -4.24 -4.22 0.000e+000 0 0.000e+000 -Bischofite -2.28 2.17 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 3.712e-007 -Calcite 0.00 -8.41 -8.41 3.523e-004 3.460e-004 -6.314e-006 -Carnallite -2.07 2.26 4.33 0.000e+000 0 0.000e+000 -Epsomite -0.26 -2.14 -1.88 0.000e+000 0 0.000e+000 -Glauberite 0.00 -5.25 -5.25 7.331e-004 2.896e-004 -4.435e-004 -Gypsum 0.00 -4.58 -4.58 2.493e-003 2.549e-003 5.643e-005 -Halite 0.00 1.57 1.57 2.279e-001 2.313e-001 3.455e-003 -Hexahydrite -0.34 -1.97 -1.63 0.000e+000 0 0.000e+000 -Kieserite -1.00 -1.12 -0.12 0.000e+000 0 0.000e+000 -Polyhalite 0.00 -13.74 -13.74 1.111e-003 1.310e-003 1.990e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 4.340e-002 4.401e-004 - C 8.342e-003 8.460e-005 - Ca 3.531e-003 3.580e-005 - Cl 6.088e+000 6.174e-002 - K 2.307e-001 2.339e-003 - Mg 2.639e+000 2.676e-002 - Na 2.216e+000 2.248e-002 - S 6.806e-001 6.902e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.408 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 585693 - Density (g/cm3) = 1.25922 - Volume (L) = 0.01170 - Activity of water = 0.676 - Ionic strength = 1.092e+001 - Mass of water (kg) = 1.014e-002 - Total alkalinity (eq/kg) = 1.738e-002 - Total CO2 (mol/kg) = 8.342e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.46 - Iterations = 29 - Gamma iterations = 6 - Osmotic coefficient = 1.82263 - Density of water = 0.99706 - Total H = 1.125803e+000 - Total O = 5.907647e-001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 4.132e-006 1.742e-007 -5.384 -6.759 -1.375 9.10 - H+ 2.037e-009 3.913e-008 -8.691 -7.408 1.284 0.00 - H2O 5.551e+001 6.765e-001 1.744 -0.170 0.000 18.07 -Br 4.340e-002 - Br- 4.340e-002 5.706e-002 -1.363 -1.244 0.119 27.90 -C(4) 8.342e-003 - MgCO3 6.424e-003 6.424e-003 -2.192 -2.192 0.000 -17.09 - HCO3- 1.222e-003 8.633e-005 -2.913 -4.064 -1.151 47.13 - CO3-2 6.939e-004 1.010e-007 -3.159 -6.996 -3.837 14.63 - CO2 2.668e-006 1.096e-005 -5.574 -4.960 0.614 30.26 -Ca 3.531e-003 - Ca+2 3.531e-003 3.885e-002 -2.452 -1.411 1.041 -12.42 -Cl 6.088e+000 - Cl- 6.088e+000 4.537e+000 0.784 0.657 -0.128 20.69 -K 2.307e-001 - K+ 2.307e-001 2.701e-001 -0.637 -0.569 0.068 14.25 -Mg 2.639e+000 - Mg+2 2.630e+000 7.504e+001 0.420 1.875 1.455 -15.67 - MgCO3 6.424e-003 6.424e-003 -2.192 -2.192 0.000 -17.09 - MgOH+ 1.923e-003 2.014e-003 -2.716 -2.696 0.020 (0) -Na 2.216e+000 - Na+ 2.216e+000 8.188e+000 0.346 0.913 0.568 2.70 -S(6) 6.806e-001 - SO4-2 6.806e-001 1.478e-003 -0.167 -2.830 -2.663 31.21 - HSO4- 5.851e-009 5.509e-009 -8.233 -8.259 -0.026 42.42 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.02 -4.24 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.19 -3.97 -1.78 K2SO4 - Bischofite -2.28 2.17 4.46 MgCl2:6H2O - Bloedite -0.29 -2.64 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.76 -11.64 -10.88 Mg(OH)2 - Burkeite -6.41 -7.18 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.07 2.26 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 3.56 -13.53 -17.08 CaMg(CO3)2 - Epsomite -0.26 -2.14 -1.88 MgSO4:7H2O - Gaylussite -5.00 -14.42 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.65 -6.45 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.67 -0.17 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.34 -1.97 -1.63 MgSO4:6H2O - Kainite -1.18 -1.38 -0.19 KMgClSO4:3H2O - Kalicinite -4.91 -14.97 -10.06 KHCO3 - Kieserite -1.00 -1.12 -0.12 MgSO4:H2O - Labile_S -0.92 -6.59 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.75 -1.63 -0.89 MgSO4:4H2O - Leonite -1.62 -5.60 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.71 -5.12 -7.83 MgCO3 - Mirabilite -1.49 -2.70 -1.21 Na2SO4:10H2O - Misenite -58.00 -68.81 -10.81 K8H6(SO4)7 - Nahcolite -2.75 -13.49 -10.74 NaHCO3 - Natron -6.04 -6.87 -0.82 Na2CO3:10H2O - Nesquehonite -0.46 -5.63 -5.17 MgCO3:3H2O - Pentahydrite -0.52 -1.80 -1.28 MgSO4:5H2O - Pirssonite -4.68 -13.91 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.74 -14.93 -5.19 Ca(OH)2 - Schoenite -1.61 -5.94 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.81 0.09 0.90 KCl - Syngenite -0.93 -8.38 -7.45 K2Ca(SO4)2:H2O - Trona -7.61 -19.00 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 21. - -x Na K Mg Ca Cl S - 1.0421e+002 2.0679e+000 2.0788e-001 2.7708e+000 3.2956e-003 6.0991e+000 7.1233e-001 -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 3.000e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.01 -4.23 -4.22 0.000e+000 0 0.000e+000 -Bischofite -2.22 2.23 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 4.575e-007 -Calcite 0.00 -8.41 -8.41 3.460e-004 3.391e-004 -6.885e-006 -Carnallite -2.04 2.29 4.33 0.000e+000 0 0.000e+000 -Epsomite -0.22 -2.10 -1.88 0.000e+000 0 0.000e+000 -Glauberite -0.01 -5.26 -5.25 2.896e-004 0 -2.896e-004 -Gypsum 0.00 -4.58 -4.58 2.549e-003 2.505e-003 -4.397e-005 -Halite 0.00 1.57 1.57 2.313e-001 2.345e-001 3.211e-003 -Hexahydrite -0.29 -1.93 -1.63 0.000e+000 0 0.000e+000 -Kieserite -0.94 -1.06 -0.12 0.000e+000 0 0.000e+000 -Polyhalite 0.00 -13.74 -13.74 1.310e-003 1.483e-003 1.723e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 4.587e-002 4.401e-004 - C 9.486e-003 9.102e-005 - Ca 3.296e-003 3.162e-005 - Cl 6.099e+000 5.853e-002 - K 2.079e-001 1.995e-003 - Mg 2.771e+000 2.659e-002 - Na 2.068e+000 1.984e-002 - S 7.123e-001 6.835e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.401 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 595226 - Density (g/cm3) = 1.26243 - Volume (L) = 0.01108 - Activity of water = 0.671 - Ionic strength = 1.117e+001 - Mass of water (kg) = 9.596e-003 - Total alkalinity (eq/kg) = 1.981e-002 - Total CO2 (mol/kg) = 9.486e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.52 - Iterations = 32 - Gamma iterations = 6 - Osmotic coefficient = 1.86189 - Density of water = 0.99706 - Total H = 1.065289e+000 - Total O = 5.602634e-001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 4.488e-006 1.703e-007 -5.348 -6.769 -1.421 9.36 - H+ 1.927e-009 3.968e-008 -8.715 -7.401 1.314 0.00 - H2O 5.551e+001 6.707e-001 1.744 -0.173 0.000 18.07 -Br 4.587e-002 - Br- 4.587e-002 6.158e-002 -1.339 -1.211 0.128 27.93 -C(4) 9.486e-003 - MgCO3 7.371e-003 7.371e-003 -2.132 -2.132 0.000 -17.09 - HCO3- 1.295e-003 8.439e-005 -2.888 -4.074 -1.186 47.60 - CO3-2 8.171e-004 9.739e-008 -3.088 -7.011 -3.924 14.90 - CO2 2.597e-006 1.096e-005 -5.585 -4.960 0.625 30.26 -Ca 3.296e-003 - Ca+2 3.296e-003 4.029e-002 -2.482 -1.395 1.087 -12.33 -Cl 6.099e+000 - Cl- 6.099e+000 4.594e+000 0.785 0.662 -0.123 20.71 -K 2.079e-001 - K+ 2.079e-001 2.502e-001 -0.682 -0.602 0.081 14.36 -Mg 2.771e+000 - Mg+2 2.761e+000 8.931e+001 0.441 1.951 1.510 -15.57 - MgCO3 7.371e-003 7.371e-003 -2.132 -2.132 0.000 -17.09 - MgOH+ 2.131e-003 2.344e-003 -2.671 -2.630 0.041 (0) -Na 2.068e+000 - Na+ 2.068e+000 8.088e+000 0.316 0.908 0.592 2.76 -S(6) 7.123e-001 - SO4-2 7.123e-001 1.450e-003 -0.147 -2.839 -2.691 31.39 - HSO4- 5.567e-009 5.479e-009 -8.254 -8.261 -0.007 42.44 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.01 -4.23 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.27 -4.04 -1.78 K2SO4 - Bischofite -2.22 2.23 4.46 MgCl2:6H2O - Bloedite -0.26 -2.60 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.71 -11.59 -10.88 Mg(OH)2 - Burkeite -6.47 -7.24 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.04 2.29 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 3.62 -13.47 -17.08 CaMg(CO3)2 - Epsomite -0.22 -2.10 -1.88 MgSO4:7H2O - Gaylussite -5.05 -14.47 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.77 -6.57 -3.80 NaK3(SO4)2 - Glauberite -0.01 -5.26 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.68 -0.17 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.29 -1.93 -1.63 MgSO4:6H2O - Kainite -1.15 -1.35 -0.19 KMgClSO4:3H2O - Kalicinite -4.96 -15.01 -10.06 KHCO3 - Kieserite -0.94 -1.06 -0.12 MgSO4:H2O - Labile_S -0.95 -6.63 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.69 -1.58 -0.89 MgSO4:4H2O - Leonite -1.64 -5.62 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.77 -5.06 -7.83 MgCO3 - Mirabilite -1.54 -2.76 -1.21 Na2SO4:10H2O - Misenite -58.29 -69.09 -10.81 K8H6(SO4)7 - Nahcolite -2.76 -13.51 -10.74 NaHCO3 - Natron -6.11 -6.93 -0.82 Na2CO3:10H2O - Nesquehonite -0.41 -5.58 -5.17 MgCO3:3H2O - Pentahydrite -0.47 -1.76 -1.28 MgSO4:5H2O - Pirssonite -4.71 -13.95 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.74 -14.93 -5.19 Ca(OH)2 - Schoenite -1.64 -5.97 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.84 0.06 0.90 KCl - Syngenite -1.00 -8.45 -7.45 K2Ca(SO4)2:H2O - Trona -7.66 -19.05 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 22. - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -x Na K Mg Ca Cl S - 1.0963e+002 1.9090e+000 1.9161e-001 2.9014e+000 3.1326e-003 6.1499e+000 7.2135e-001 -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 3.000e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.22 -4.22 0.000e+000 1.713e-003 1.713e-003 -Bischofite -2.15 2.31 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 5.226e-007 -Calcite 0.00 -8.41 -8.41 3.391e-004 3.334e-004 -5.702e-006 -Carnallite -1.98 2.35 4.33 0.000e+000 0 0.000e+000 -Epsomite -0.19 -2.07 -1.88 0.000e+000 0 0.000e+000 -Glauberite -0.04 -5.29 -5.25 0.000e+000 0 0.000e+000 -Gypsum 0.00 -4.58 -4.58 2.505e-003 5.543e-004 -1.951e-003 -Halite 0.00 1.57 1.57 2.345e-001 2.370e-001 2.431e-003 -Hexahydrite -0.26 -1.90 -1.63 0.000e+000 0 0.000e+000 -Kieserite -0.88 -1.01 -0.12 0.000e+000 0 0.000e+000 -Polyhalite 0.00 -13.74 -13.74 1.483e-003 1.606e-003 1.235e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 4.825e-002 4.401e-004 - C 1.055e-002 9.620e-005 - Ca 3.133e-003 2.857e-005 - Cl 6.150e+000 5.609e-002 - K 1.916e-001 1.748e-003 - Mg 2.901e+000 2.646e-002 - Na 1.909e+000 1.741e-002 - S 7.214e-001 6.580e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.387 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 605485 - Density (g/cm3) = 1.26479 - Volume (L) = 0.01053 - Activity of water = 0.664 - Ionic strength = 1.138e+001 - Mass of water (kg) = 9.121e-003 - Total alkalinity (eq/kg) = 2.209e-002 - Total CO2 (mol/kg) = 1.055e-002 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.59 - Iterations = 12 - Gamma iterations = 12 - Osmotic coefficient = 1.90536 - Density of water = 0.99706 - Total H = 1.012599e+000 - Total O = 5.329111e-001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 4.792e-006 1.631e-007 -5.319 -6.787 -1.468 9.59 - H+ 1.844e-009 4.101e-008 -8.734 -7.387 1.347 0.00 - H2O 5.551e+001 6.640e-001 1.744 -0.178 0.000 18.07 -Br 4.825e-002 - Br- 4.825e-002 6.605e-002 -1.316 -1.180 0.136 27.96 -C(4) 1.055e-002 - MgCO3 8.269e-003 8.269e-003 -2.083 -2.083 0.000 -17.09 - HCO3- 1.345e-003 8.084e-005 -2.871 -4.092 -1.221 48.02 - CO3-2 9.309e-004 9.026e-008 -3.031 -7.044 -4.013 15.14 - CO2 2.543e-006 1.096e-005 -5.595 -4.960 0.635 30.26 -Ca 3.133e-003 - Ca+2 3.133e-003 4.348e-002 -2.504 -1.362 1.142 -12.25 -Cl 6.150e+000 - Cl- 6.150e+000 4.675e+000 0.789 0.670 -0.119 20.73 -K 1.916e-001 - K+ 1.916e-001 2.382e-001 -0.718 -0.623 0.095 14.45 -Mg 2.901e+000 - Mg+2 2.891e+000 1.081e+002 0.461 2.034 1.573 -15.48 - MgCO3 8.269e-003 8.269e-003 -2.083 -2.083 0.000 -17.09 - MgOH+ 2.339e-003 2.718e-003 -2.631 -2.566 0.065 (0) -Na 1.909e+000 - Na+ 1.909e+000 7.948e+000 0.281 0.900 0.619 2.81 -S(6) 7.214e-001 - SO4-2 7.214e-001 1.370e-003 -0.142 -2.863 -2.721 31.56 - HSO4- 5.196e-009 5.354e-009 -8.284 -8.271 0.013 42.45 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite 0.00 -4.22 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.33 -4.11 -1.78 K2SO4 - Bischofite -2.15 2.31 4.46 MgCl2:6H2O - Bloedite -0.26 -2.60 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.66 -11.54 -10.88 Mg(OH)2 - Burkeite -6.60 -7.37 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -1.98 2.35 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 3.67 -13.42 -17.08 CaMg(CO3)2 - Epsomite -0.19 -2.07 -1.88 MgSO4:7H2O - Gaylussite -5.12 -14.54 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.89 -6.70 -3.80 NaK3(SO4)2 - Glauberite -0.04 -5.29 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.68 -0.18 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.26 -1.90 -1.63 MgSO4:6H2O - Kainite -1.12 -1.32 -0.19 KMgClSO4:3H2O - Kalicinite -5.00 -15.05 -10.06 KHCO3 - Kieserite -0.88 -1.01 -0.12 MgSO4:H2O - Labile_S -1.03 -6.71 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.65 -1.54 -0.89 MgSO4:4H2O - Leonite -1.67 -5.65 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.82 -5.01 -7.83 MgCO3 - Mirabilite -1.63 -2.84 -1.21 Na2SO4:10H2O - Misenite -58.54 -69.35 -10.81 K8H6(SO4)7 - Nahcolite -2.79 -13.53 -10.74 NaHCO3 - Natron -6.20 -7.02 -0.82 Na2CO3:10H2O - Nesquehonite -0.38 -5.54 -5.17 MgCO3:3H2O - Pentahydrite -0.43 -1.72 -1.28 MgSO4:5H2O - Pirssonite -4.77 -14.01 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.75 -14.94 -5.19 Ca(OH)2 - Schoenite -1.68 -6.01 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.85 0.05 0.90 KCl - Syngenite -1.06 -8.51 -7.45 K2Ca(SO4)2:H2O - Trona -7.75 -19.13 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 23. - -x Na K Mg Ca Cl S - 1.1633e+002 1.7209e+000 1.7649e-001 3.0651e+000 2.8412e-003 6.2206e+000 7.3674e-001 -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 3.000e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.22 -4.22 1.713e-003 2.052e-003 3.394e-004 -Bischofite -2.06 2.40 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 7.772e-007 -Calcite 0.00 -8.41 -8.41 3.334e-004 3.219e-004 -1.151e-005 -Carnallite -1.89 2.44 4.33 0.000e+000 0 0.000e+000 -Epsomite -0.16 -2.04 -1.88 0.000e+000 0 0.000e+000 -Glauberite -0.09 -5.34 -5.25 0.000e+000 0 0.000e+000 -Gypsum -0.01 -4.59 -4.58 5.543e-004 0 -5.543e-004 -Halite 0.00 1.57 1.57 2.370e-001 2.396e-001 2.619e-003 -Hexahydrite -0.22 -1.85 -1.63 0.000e+000 0 0.000e+000 -Kieserite -0.81 -0.94 -0.12 0.000e+000 0 0.000e+000 -Polyhalite 0.00 -13.74 -13.74 1.606e-003 1.721e-003 1.152e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 5.120e-002 4.401e-004 - C 1.244e-002 1.069e-004 - Ca 2.841e-003 2.442e-005 - Cl 6.221e+000 5.348e-002 - K 1.765e-001 1.517e-003 - Mg 3.065e+000 2.635e-002 - Na 1.721e+000 1.479e-002 - S 7.367e-001 6.333e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.376 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 620182 - Density (g/cm3) = 1.26827 - Volume (L) = 0.00993 - Activity of water = 0.655 - Ionic strength = 1.167e+001 - Mass of water (kg) = 8.597e-003 - Total alkalinity (eq/kg) = 2.611e-002 - Total CO2 (mol/kg) = 1.244e-002 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.66 - Iterations = 41 - Gamma iterations = 7 - Osmotic coefficient = 1.96085 - Density of water = 0.99706 - Total H = 9.543554e-001 - Total O = 5.028376e-001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 5.262e-006 1.567e-007 -5.279 -6.805 -1.526 9.89 - H+ 1.708e-009 4.211e-008 -8.767 -7.376 1.392 0.00 - H2O 5.551e+001 6.550e-001 1.744 -0.184 0.000 18.07 -Br 5.120e-002 - Br- 5.120e-002 7.185e-002 -1.291 -1.144 0.147 28.00 -C(4) 1.244e-002 - MgCO3 9.875e-003 9.875e-003 -2.005 -2.005 0.000 -17.09 - HCO3- 1.440e-003 7.767e-005 -2.842 -4.110 -1.268 48.57 - CO3-2 1.123e-003 8.445e-008 -2.950 -7.073 -4.124 15.46 - CO2 2.469e-006 1.096e-005 -5.608 -4.960 0.647 30.26 -Ca 2.841e-003 - Ca+2 2.841e-003 4.647e-002 -2.547 -1.333 1.214 -12.14 -Cl 6.221e+000 - Cl- 6.221e+000 4.787e+000 0.794 0.680 -0.114 20.76 -K 1.765e-001 - K+ 1.765e-001 2.284e-001 -0.753 -0.641 0.112 14.58 -Mg 3.065e+000 - Mg+2 3.053e+000 1.380e+002 0.485 2.140 1.655 -15.35 - MgCO3 9.875e-003 9.875e-003 -2.005 -2.005 0.000 -17.09 - MgOH+ 2.675e-003 3.332e-003 -2.573 -2.477 0.095 (0) -Na 1.721e+000 - Na+ 1.721e+000 7.762e+000 0.236 0.890 0.654 2.88 -S(6) 7.367e-001 - SO4-2 7.367e-001 1.282e-003 -0.133 -2.892 -2.759 31.77 - HSO4- 4.725e-009 5.143e-009 -8.326 -8.289 0.037 42.47 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite 0.00 -4.22 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.40 -4.17 -1.78 K2SO4 - Bischofite -2.06 2.40 4.46 MgCl2:6H2O - Bloedite -0.25 -2.60 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.59 -11.47 -10.88 Mg(OH)2 - Burkeite -6.75 -7.52 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -1.89 2.44 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 3.74 -13.34 -17.08 CaMg(CO3)2 - Epsomite -0.16 -2.04 -1.88 MgSO4:7H2O - Gaylussite -5.20 -14.62 -9.42 CaNa2(CO3)2:5H2O - Glaserite -3.01 -6.82 -3.80 NaK3(SO4)2 - Glauberite -0.09 -5.34 -5.25 Na2Ca(SO4)2 - Gypsum -0.01 -4.59 -4.58 CaSO4:2H2O - H2O(g) -1.69 -0.18 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.22 -1.85 -1.63 MgSO4:6H2O - Kainite -1.07 -1.26 -0.19 KMgClSO4:3H2O - Kalicinite -5.03 -15.09 -10.06 KHCO3 - Kieserite -0.81 -0.94 -0.12 MgSO4:H2O - Labile_S -1.14 -6.82 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.60 -1.49 -0.89 MgSO4:4H2O - Leonite -1.68 -5.66 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.90 -4.93 -7.83 MgCO3 - Mirabilite -1.74 -2.95 -1.21 Na2SO4:10H2O - Misenite -58.82 -69.63 -10.81 K8H6(SO4)7 - Nahcolite -2.82 -13.56 -10.74 NaHCO3 - Natron -6.31 -7.13 -0.82 Na2CO3:10H2O - Nesquehonite -0.32 -5.48 -5.17 MgCO3:3H2O - Pentahydrite -0.39 -1.67 -1.28 MgSO4:5H2O - Pirssonite -4.83 -14.07 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.75 -14.94 -5.19 Ca(OH)2 - Schoenite -1.70 -6.03 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.86 0.04 0.90 KCl - Syngenite -1.14 -8.58 -7.45 K2Ca(SO4)2:H2O - Trona -7.84 -19.22 -11.38 Na3H(CO3)2:2H2O - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - -------------------------------- -End of Run after 1.377 Seconds. -------------------------------- - diff --git a/examples_pc/ex18.out b/examples_pc/ex18.out deleted file mode 100644 index 2fefafbd..00000000 --- a/examples_pc/ex18.out +++ /dev/null @@ -1,560 +0,0 @@ - Input file: ..\examples\ex18 - Output file: ex18.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 18.--Inverse modeling of Madison aquifer - SOLUTION 1 Recharge number 3 - units mmol/kgw - temp 9.9 - pe 0. - pH 7.55 - Ca 1.2 - Mg 1.01 - Na 0.02 - K 0.02 - Fe(2) 0.001 - Cl 0.02 - S(6) 0.16 - S(-2) 0 - C(4) 4.30 - isotope 13C -7.0 1.4 - isotope 34S 9.7 0.9 - SOLUTION 2 Mysse - units mmol/kgw - temp 63. - pH 6.61 - pe 0. - redox S(6)/S(-2) - Ca 11.28 - Mg 4.54 - Na 31.89 - K 2.54 - Fe(2) 0.0004 - Cl 17.85 - S(6) 19.86 - S(-2) 0.26 - C(4) 6.87 - isotope 13C -2.3 0.2 - isotope 34S(6) 16.3 1.5 - isotope 34S(-2) -22.1 7 - INVERSE_MODELING 1 - solutions 1 2 - uncertainty 0.05 - range - isotopes - 13C - 34S - balances - Fe(2) 1.0 - ph 0.1 - phases - Dolomite dis 13C 3.0 2 - Calcite pre 13C -1.5 1 - Anhydrite dis 34S 13.5 2 - CH2O dis 13C -25.0 5 - Goethite - Pyrite pre 34S -22. 2 - CaX2 pre - Ca.75Mg.25X2 pre - MgX2 pre - NaX - Halite - Sylvite - PHASES - Sylvite - KCl = K+ + Cl- - log_k 0.0 - CH2O - CH2O + H2O = CO2 + 4H+ + 4e- - log_k 0.0 - EXCHANGE_SPECIES - 0.75Ca+2 + 0.25Mg+2 + 2X- = Ca.75Mg.25X2 - log_k 0.0 - END ------ -TITLE ------ - - Example 18.--Inverse modeling of Madison aquifer - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. Recharge number 3 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C(4) 4.300e-003 4.300e-003 - Ca 1.200e-003 1.200e-003 - Cl 2.000e-005 2.000e-005 - Fe(2) 1.000e-006 1.000e-006 - K 2.000e-005 2.000e-005 - Mg 1.010e-003 1.010e-003 - Na 2.000e-005 2.000e-005 - S(6) 1.600e-004 1.600e-004 - -----------------------------Description of solution---------------------------- - - pH = 7.550 - pe = 0.000 - Specific Conductance (uS/cm, 9 oC) = 272 - Density (g/cm3) = 0.99999 - Volume (L) = 1.00057 - Activity of water = 1.000 - Ionic strength = 6.547e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 4.016e-003 - Total CO2 (mol/kg) = 4.300e-003 - Temperature (deg C) = 9.90 - Electrical balance (eq) = 1.061e-004 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.24 - Iterations = 8 - Total H = 1.110164e+002 - Total O = 5.551946e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.126e-007 1.034e-007 -6.948 -6.985 -0.037 -4.98 - H+ 3.038e-008 2.818e-008 -7.517 -7.550 -0.033 0.00 - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.02 -C(4) 4.300e-003 - HCO3- 3.929e-003 3.622e-003 -2.406 -2.441 -0.035 23.01 - CO2 2.970e-004 2.974e-004 -3.527 -3.527 0.001 35.36 - MgHCO3+ 3.098e-005 2.848e-005 -4.509 -4.545 -0.036 4.93 - CaHCO3+ 3.026e-005 2.793e-005 -4.519 -4.554 -0.035 8.96 - CO3-2 5.766e-006 4.167e-006 -5.239 -5.380 -0.141 -6.79 - CaCO3 4.729e-006 4.736e-006 -5.325 -5.325 0.001 -14.66 - MgCO3 2.207e-006 2.210e-006 -5.656 -5.656 0.001 -17.07 - FeHCO3+ 2.086e-007 1.919e-007 -6.681 -6.717 -0.036 (0) - NaHCO3 1.719e-007 1.721e-007 -6.765 -6.764 0.001 19.41 - FeCO3 5.287e-008 5.295e-008 -7.277 -7.276 0.001 (0) - NaCO3- 3.459e-010 3.190e-010 -9.461 -9.496 -0.035 -2.67 -Ca 1.200e-003 - Ca+2 1.152e-003 8.322e-004 -2.939 -3.080 -0.141 -18.31 - CaHCO3+ 3.026e-005 2.793e-005 -4.519 -4.554 -0.035 8.96 - CaSO4 1.288e-005 1.290e-005 -4.890 -4.889 0.001 6.78 - CaCO3 4.729e-006 4.736e-006 -5.325 -5.325 0.001 -14.66 - CaOH+ 5.327e-009 4.900e-009 -8.274 -8.310 -0.036 (0) - CaHSO4+ 2.152e-012 1.980e-012 -11.667 -11.703 -0.036 (0) -Cl 2.000e-005 - Cl- 2.000e-005 1.838e-005 -4.699 -4.736 -0.037 17.40 - FeCl+ 1.461e-011 1.344e-011 -10.835 -10.872 -0.036 (0) -Fe(2) 1.000e-006 - Fe+2 7.296e-007 5.297e-007 -6.137 -6.276 -0.139 -23.19 - FeHCO3+ 2.086e-007 1.919e-007 -6.681 -6.717 -0.036 (0) - FeCO3 5.287e-008 5.295e-008 -7.277 -7.276 0.001 (0) - FeSO4 6.907e-009 6.917e-009 -8.161 -8.160 0.001 (0) - FeOH+ 1.965e-009 1.811e-009 -8.707 -8.742 -0.036 (0) - FeCl+ 1.461e-011 1.344e-011 -10.835 -10.872 -0.036 (0) - Fe(OH)2 1.369e-013 1.371e-013 -12.864 -12.863 0.001 (0) - FeHSO4+ 1.370e-015 1.260e-015 -14.863 -14.900 -0.036 (0) - Fe(OH)3- 1.677e-016 1.545e-016 -15.775 -15.811 -0.036 (0) -H(0) 1.316e-018 - H2 6.579e-019 6.588e-019 -18.182 -18.181 0.001 28.63 -K 2.000e-005 - K+ 1.999e-005 1.837e-005 -4.699 -4.736 -0.037 8.43 - KSO4- 1.042e-008 9.604e-009 -7.982 -8.018 -0.035 (0) -Mg 1.010e-003 - Mg+2 9.661e-004 7.009e-004 -3.015 -3.154 -0.139 -21.10 - MgHCO3+ 3.098e-005 2.848e-005 -4.509 -4.545 -0.036 4.93 - MgSO4 1.070e-005 1.071e-005 -4.971 -4.970 0.001 5.11 - MgCO3 2.207e-006 2.210e-006 -5.656 -5.656 0.001 -17.07 - MgOH+ 2.324e-008 2.147e-008 -7.634 -7.668 -0.034 (0) -Na 2.000e-005 - Na+ 1.982e-005 1.825e-005 -4.703 -4.739 -0.036 -2.33 - NaHCO3 1.719e-007 1.721e-007 -6.765 -6.764 0.001 19.41 - NaSO4- 8.809e-009 8.122e-009 -8.055 -8.090 -0.035 18.16 - NaCO3- 3.459e-010 3.190e-010 -9.461 -9.496 -0.035 -2.67 - NaOH 1.885e-022 1.888e-022 -21.725 -21.724 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -61.151 -61.151 0.001 28.94 -S(6) 1.600e-004 - SO4-2 1.364e-004 9.822e-005 -3.865 -4.008 -0.143 11.51 - CaSO4 1.288e-005 1.290e-005 -4.890 -4.889 0.001 6.78 - MgSO4 1.070e-005 1.071e-005 -4.971 -4.970 0.001 5.11 - KSO4- 1.042e-008 9.604e-009 -7.982 -8.018 -0.035 (0) - NaSO4- 8.809e-009 8.122e-009 -8.055 -8.090 -0.035 18.16 - FeSO4 6.907e-009 6.917e-009 -8.161 -8.160 0.001 (0) - HSO4- 2.151e-010 1.978e-010 -9.667 -9.704 -0.036 38.92 - CaHSO4+ 2.152e-012 1.980e-012 -11.667 -11.703 -0.036 (0) - FeHSO4+ 1.370e-015 1.260e-015 -14.863 -14.900 -0.036 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(283 K, 1 atm) - - Anhydrite -2.97 -7.09 -4.12 CaSO4 - Aragonite -0.21 -8.46 -8.25 CaCO3 - Calcite -0.05 -8.46 -8.41 CaCO3 - CH2O -33.73 -33.73 0.00 CH2O - CO2(g) -2.26 -3.53 -1.27 CO2 - Dolomite -0.27 -16.99 -16.72 CaMg(CO3)2 - Gypsum -2.50 -7.09 -4.59 CaSO4:2H2O - H2(g) -15.13 -18.18 -3.05 H2 - H2O(g) -1.91 -0.00 1.91 H2O - Halite -11.01 -9.47 1.54 NaCl - Melanterite -7.87 -10.28 -2.41 FeSO4:7H2O - O2(g) -58.39 -61.15 -2.76 O2 - Siderite -0.86 -11.66 -10.79 FeCO3 - Sylvite -9.47 -9.47 0.00 KCl - - -Initial solution 2. Mysse - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C(4) 6.870e-003 6.870e-003 - Ca 1.128e-002 1.128e-002 - Cl 1.785e-002 1.785e-002 - Fe(2) 4.000e-007 4.000e-007 - K 2.540e-003 2.540e-003 - Mg 4.540e-003 4.540e-003 - Na 3.189e-002 3.189e-002 - S(-2) 2.600e-004 2.600e-004 - S(6) 1.986e-002 1.986e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.610 - pe = 0.000 - Specific Conductance (uS/cm, 63 oC) = 10081 - Density (g/cm3) = 0.98527 - Volume (L) = 1.02100 - Activity of water = 0.999 - Ionic strength = 7.389e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.299e-003 - Total CO2 (mol/kg) = 6.870e-003 - Temperature (deg C) = 63.00 - Electrical balance (eq) = 3.202e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.12 - Iterations = 8 - Total H = 1.110179e+002 - Total O = 5.560453e+001 - ----------------------------------Redox couples--------------------------------- - - Redox couple pe Eh (volts) - - S(-2)/S(6) -3.6474 -0.2433 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 5.980e-007 4.607e-007 -6.223 -6.337 -0.113 -3.62 - H+ 2.965e-007 2.455e-007 -6.528 -6.610 -0.082 0.00 - H2O 5.551e+001 9.985e-001 1.744 -0.001 0.000 18.35 -C(4) 6.870e-003 - HCO3- 4.604e-003 3.656e-003 -2.337 -2.437 -0.100 26.24 - CO2 1.740e-003 1.770e-003 -2.759 -2.752 0.007 23.72 - CaHCO3+ 2.384e-004 1.909e-004 -3.623 -3.719 -0.097 10.66 - NaHCO3 2.029e-004 2.064e-004 -3.693 -3.685 0.007 19.41 - MgHCO3+ 6.403e-005 4.976e-005 -4.194 -4.303 -0.109 6.11 - CaCO3 1.595e-005 1.622e-005 -4.797 -4.790 0.007 -14.51 - CO3-2 2.728e-006 1.085e-006 -5.564 -5.965 -0.401 -2.63 - MgCO3 1.581e-006 1.608e-006 -5.801 -5.794 0.007 -17.09 - NaCO3- 1.692e-007 1.343e-007 -6.772 -6.872 -0.100 1.12 - FeHCO3+ 1.149e-008 9.017e-009 -7.940 -8.045 -0.105 (0) - FeCO3 6.311e-010 6.419e-010 -9.200 -9.193 0.007 (0) -Ca 1.128e-002 - Ca+2 7.604e-003 3.039e-003 -2.119 -2.517 -0.398 -17.56 - CaSO4 3.422e-003 3.481e-003 -2.466 -2.458 0.007 8.42 - CaHCO3+ 2.384e-004 1.909e-004 -3.623 -3.719 -0.097 10.66 - CaCO3 1.595e-005 1.622e-005 -4.797 -4.790 0.007 -14.51 - CaHSO4+ 1.419e-008 1.113e-008 -7.848 -7.953 -0.105 (0) - CaOH+ 2.614e-009 2.051e-009 -8.583 -8.688 -0.105 (0) -Cl 1.785e-002 - Cl- 1.785e-002 1.382e-002 -1.748 -1.859 -0.111 18.29 - FeCl+ 5.998e-010 4.707e-010 -9.222 -9.327 -0.105 (0) -Fe(2) 4.000e-007 - Fe(HS)2 2.822e-007 2.871e-007 -6.549 -6.542 0.007 (0) - Fe+2 6.004e-008 2.467e-008 -7.222 -7.608 -0.386 -19.91 - FeSO4 3.995e-008 4.064e-008 -7.398 -7.391 0.007 (0) - FeHCO3+ 1.149e-008 9.017e-009 -7.940 -8.045 -0.105 (0) - Fe(HS)3- 4.552e-009 3.572e-009 -8.342 -8.447 -0.105 (0) - FeCO3 6.311e-010 6.419e-010 -9.200 -9.193 0.007 (0) - FeCl+ 5.998e-010 4.707e-010 -9.222 -9.327 -0.105 (0) - FeOH+ 4.987e-010 3.937e-010 -9.302 -9.405 -0.103 (0) - Fe(OH)2 2.514e-013 2.557e-013 -12.600 -12.592 0.007 (0) - FeHSO4+ 1.151e-013 9.036e-014 -12.939 -13.044 -0.105 (0) - Fe(OH)3- 6.814e-017 5.380e-017 -16.167 -16.269 -0.103 (0) -H(0) 1.182e-009 - H2 5.912e-010 6.013e-010 -9.228 -9.221 0.007 28.58 -K 2.540e-003 - K+ 2.393e-003 1.848e-003 -2.621 -2.733 -0.112 10.02 - KSO4- 1.473e-004 1.170e-004 -3.832 -3.932 -0.100 (0) -Mg 4.540e-003 - MgSO4 2.380e-003 2.421e-003 -2.623 -2.616 0.007 6.77 - Mg+2 2.094e-003 8.664e-004 -2.679 -3.062 -0.383 -22.47 - MgHCO3+ 6.403e-005 4.976e-005 -4.194 -4.303 -0.109 6.11 - MgCO3 1.581e-006 1.608e-006 -5.801 -5.794 0.007 -17.09 - MgOH+ 3.332e-007 2.685e-007 -6.477 -6.571 -0.094 (0) -Na 3.189e-002 - Na+ 3.074e-002 2.426e-002 -1.512 -1.615 -0.103 0.16 - NaSO4- 9.483e-004 7.531e-004 -3.023 -3.123 -0.100 17.89 - NaHCO3 2.029e-004 2.064e-004 -3.693 -3.685 0.007 19.41 - NaCO3- 1.692e-007 1.343e-007 -6.772 -6.872 -0.100 1.12 - NaOH 1.099e-018 1.118e-018 -17.959 -17.952 0.007 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -63.070 -63.062 0.007 32.51 -S(-2) 2.600e-004 - HS- 1.483e-004 1.143e-004 -3.829 -3.942 -0.113 21.39 - H2S 1.111e-004 1.130e-004 -3.954 -3.947 0.007 37.26 - Fe(HS)2 2.822e-007 2.871e-007 -6.549 -6.542 0.007 (0) - Fe(HS)3- 4.552e-009 3.572e-009 -8.342 -8.447 -0.105 (0) - S-2 1.456e-009 5.657e-010 -8.837 -9.247 -0.411 (0) -S(6) 1.986e-002 - SO4-2 1.296e-002 5.003e-003 -1.887 -2.301 -0.413 16.30 - CaSO4 3.422e-003 3.481e-003 -2.466 -2.458 0.007 8.42 - MgSO4 2.380e-003 2.421e-003 -2.623 -2.616 0.007 6.77 - NaSO4- 9.483e-004 7.531e-004 -3.023 -3.123 -0.100 17.89 - KSO4- 1.473e-004 1.170e-004 -3.832 -3.932 -0.100 (0) - HSO4- 3.883e-007 3.047e-007 -6.411 -6.516 -0.105 41.70 - FeSO4 3.995e-008 4.064e-008 -7.398 -7.391 0.007 (0) - CaHSO4+ 1.419e-008 1.113e-008 -7.848 -7.953 -0.105 (0) - FeHSO4+ 1.151e-013 9.036e-014 -12.939 -13.044 -0.105 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(336 K, 1 atm) - - Anhydrite -0.07 -4.82 -4.75 CaSO4 - Aragonite 0.19 -8.48 -8.67 CaCO3 - Calcite 0.31 -8.48 -8.79 CaCO3 - CH2O -14.60 -14.60 0.00 CH2O - CO2(g) -0.97 -2.75 -1.79 CO2 - Dolomite 0.36 -17.51 -17.87 CaMg(CO3)2 - FeS(ppt) -1.02 -4.94 -3.92 FeS - Gypsum -0.15 -4.82 -4.67 CaSO4:2H2O - H2(g) -6.08 -9.22 -3.14 H2 - H2O(g) -0.65 -0.00 0.65 H2O - H2S(g) -2.62 -10.55 -7.94 H2S - Halite -5.07 -3.47 1.59 NaCl - Mackinawite -0.29 -4.94 -4.65 FeS - Melanterite -8.06 -9.91 -1.85 FeSO4:7H2O - O2(g) -59.99 -63.06 -3.07 O2 - Pyrite 7.98 -9.57 -17.54 FeS2 - Siderite -2.48 -13.57 -11.10 FeCO3 - Sulfur -2.12 1.98 4.09 S - Sylvite -4.59 -4.59 0.00 KCl - - ---------------------------------------------- -Beginning of inverse modeling 1 calculations. ---------------------------------------------- - -Using Cl1 standard precision optimization routine. - -Solution 1: Recharge number 3 - - Input Delta Input+Delta - pH 7.550e+000 + 0.000e+000 = 7.550e+000 - Alkalinity 4.016e-003 + 1.061e-004 = 4.122e-003 - C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 - C(4) 4.300e-003 + 0.000e+000 = 4.300e-003 - Ca 1.200e-003 + 0.000e+000 = 1.200e-003 - Cl 2.000e-005 + 0.000e+000 = 2.000e-005 - Fe(2) 1.000e-006 + 0.000e+000 = 1.000e-006 - Fe(3) 0.000e+000 + 0.000e+000 = 0.000e+000 - H(0) 0.000e+000 + 0.000e+000 = 0.000e+000 - K 2.000e-005 + 0.000e+000 = 2.000e-005 - Mg 1.010e-003 + 0.000e+000 = 1.010e-003 - Na 2.000e-005 + 0.000e+000 = 2.000e-005 - O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 - S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000 - S(6) 1.600e-004 + 0.000e+000 = 1.600e-004 - X 0.000e+000 + 0.000e+000 = 0.000e+000 - 13C(-4) -7 + 0 = -7 - 13C(4) -7 + 0 = -7 - 34S(-2) 9.7 + 0 = 9.7 - 34S(6) 9.7 + 0 = 9.7 - -Solution 2: Mysse - - Input Delta Input+Delta - pH 6.610e+000 + 0.000e+000 = 6.610e+000 - Alkalinity 5.299e-003 + 0.000e+000 = 5.299e-003 - C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 - C(4) 6.870e-003 + 0.000e+000 = 6.870e-003 - Ca 1.128e-002 + 0.000e+000 = 1.128e-002 - Cl 1.785e-002 + 0.000e+000 = 1.785e-002 - Fe(2) 4.000e-007 + 0.000e+000 = 4.000e-007 - Fe(3) 0.000e+000 + 0.000e+000 = 0.000e+000 - H(0) 1.182e-009 + 0.000e+000 = 1.182e-009 - K 2.540e-003 + 0.000e+000 = 2.540e-003 - Mg 4.540e-003 + 0.000e+000 = 4.540e-003 - Na 3.189e-002 + -1.216e-003 = 3.067e-002 - O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 - S(-2) 2.600e-004 + 0.000e+000 = 2.600e-004 - S(6) 1.986e-002 + 9.930e-004 = 2.085e-002 - X 0.000e+000 + 0.000e+000 = 0.000e+000 - 13C(-4) -2.3 + 0 = -2.3 - 13C(4) -2.3 + 0 = -2.3 - 34S(-2) -22.1 + 0 = -22.1 - 34S(6) 16.3 + 0 = 16.3 - -Isotopic composition of phases: - 13C Dolomite 3 + 0 = 3 - 13C Calcite -1.5 + 0 = -1.5 - 34S Anhydrite 13.5 + -0.704733 = 12.7953 - 13C CH2O -25 + 3.85425 = -21.1457 - 34S Pyrite -22 + 2 = -20 - -Solution fractions: Minimum Maximum - Solution 1 1.000e+000 9.999e-001 1.000e+000 - Solution 2 1.000e+000 1.000e+000 1.000e+000 - -Phase mole transfers: Minimum Maximum - Dolomite 1.120e-002 1.022e-002 1.195e-002 CaMg(CO3)2 - Calcite -2.404e-002 -2.597e-002 -2.111e-002 CaCO3 - Anhydrite 2.292e-002 2.036e-002 2.377e-002 CaSO4 - CH2O 4.208e-003 2.467e-003 5.795e-003 CH2O - Goethite 9.829e-004 5.106e-004 1.414e-003 FeOOH - Pyrite -9.835e-004 -1.413e-003 -5.123e-004 FeS2 - MgX2 -7.672e-003 -8.598e-003 -6.972e-003 MgX2 - NaX 1.534e-002 1.394e-002 1.720e-002 NaX - Halite 1.531e-002 1.429e-002 1.633e-002 NaCl - Sylvite 2.520e-003 2.392e-003 2.648e-003 KCl - -Redox mole transfers: - Fe(3) 9.829e-004 - H(0) -1.182e-009 - S(-2) -2.227e-003 - -Sum of residuals (epsilons in documentation): 2.303e+000 -Sum of delta/uncertainty limit: 4.414e+000 -Maximum fractional error in element concentration: 5.000e-002 - -Model contains minimum number of phases. -=============================================================================== - - -Solution 1: Recharge number 3 - - Input Delta Input+Delta - pH 7.550e+000 + 0.000e+000 = 7.550e+000 - Alkalinity 4.016e-003 + 1.061e-004 = 4.122e-003 - C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 - C(4) 4.300e-003 + 0.000e+000 = 4.300e-003 - Ca 1.200e-003 + 0.000e+000 = 1.200e-003 - Cl 2.000e-005 + 0.000e+000 = 2.000e-005 - Fe(2) 1.000e-006 + 0.000e+000 = 1.000e-006 - Fe(3) 0.000e+000 + 0.000e+000 = 0.000e+000 - H(0) 0.000e+000 + 0.000e+000 = 0.000e+000 - K 2.000e-005 + 0.000e+000 = 2.000e-005 - Mg 1.010e-003 + 0.000e+000 = 1.010e-003 - Na 2.000e-005 + 0.000e+000 = 2.000e-005 - O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 - S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000 - S(6) 1.600e-004 + 0.000e+000 = 1.600e-004 - X 0.000e+000 + 0.000e+000 = 0.000e+000 - 13C(-4) -7 + 0 = -7 - 13C(4) -7 + 0 = -7 - 34S(-2) 9.7 + 0 = 9.7 - 34S(6) 9.7 + 0 = 9.7 - -Solution 2: Mysse - - Input Delta Input+Delta - pH 6.610e+000 + 0.000e+000 = 6.610e+000 - Alkalinity 5.299e-003 + 0.000e+000 = 5.299e-003 - C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 - C(4) 6.870e-003 + -3.353e-004 = 6.535e-003 - Ca 1.128e-002 + 0.000e+000 = 1.128e-002 - Cl 1.785e-002 + 0.000e+000 = 1.785e-002 - Fe(2) 4.000e-007 + 0.000e+000 = 4.000e-007 - Fe(3) 0.000e+000 + 0.000e+000 = 0.000e+000 - H(0) 1.182e-009 + 0.000e+000 = 1.182e-009 - K 2.540e-003 + 0.000e+000 = 2.540e-003 - Mg 4.540e-003 + 0.000e+000 = 4.540e-003 - Na 3.189e-002 + -1.216e-003 = 3.067e-002 - O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 - S(-2) 2.600e-004 + 0.000e+000 = 2.600e-004 - S(6) 1.986e-002 + 9.930e-004 = 2.085e-002 - X 0.000e+000 + 0.000e+000 = 0.000e+000 - 13C(-4) -2.3 + 0 = -2.3 - 13C(4) -2.3 + 0 = -2.3 - 34S(-2) -22.1 + 0 = -22.1 - 34S(6) 16.3 + 0 = 16.3 - -Isotopic composition of phases: - 13C Dolomite 3 + 2 = 5 - 13C Calcite -1.5 + -1 = -2.5 - 34S Anhydrite 13.5 + -0.147137 = 13.3529 - 13C CH2O -25 + 5 = -20 - 34S Pyrite -22 + 2 = -20 - -Solution fractions: Minimum Maximum - Solution 1 1.000e+000 1.000e+000 1.000e+000 - Solution 2 1.000e+000 1.000e+000 1.000e+000 - -Phase mole transfers: Minimum Maximum - Dolomite 5.448e-003 4.995e-003 5.843e-003 CaMg(CO3)2 - Calcite -1.215e-002 -1.336e-002 -1.065e-002 CaCO3 - Anhydrite 2.254e-002 2.036e-002 2.298e-002 CaSO4 - CH2O 3.489e-003 2.467e-003 4.303e-003 CH2O - Goethite 7.913e-004 5.106e-004 1.016e-003 FeOOH - Pyrite -7.919e-004 -1.016e-003 -5.123e-004 FeS2 - Ca.75Mg.25X2 -7.672e-003 -8.598e-003 -6.972e-003 Ca.75Mg.25X2 - NaX 1.534e-002 1.394e-002 1.720e-002 NaX - Halite 1.531e-002 1.429e-002 1.633e-002 NaCl - Sylvite 2.520e-003 2.392e-003 2.648e-003 KCl - -Redox mole transfers: - Fe(3) 7.913e-004 - H(0) -1.182e-009 - S(-2) -1.844e-003 - -Sum of residuals (epsilons in documentation): 3.290e+000 -Sum of delta/uncertainty limit: 7.340e+000 -Maximum fractional error in element concentration: 5.000e-002 - -Model contains minimum number of phases. -=============================================================================== - - -Summary of inverse modeling: - - Number of models found: 2 - Number of minimal models found: 2 - Number of infeasible sets of phases saved: 28 - Number of calls to cl1: 80 ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - -------------------------------- -End of Run after 0.657 Seconds. -------------------------------- - diff --git a/examples_pc/ex19.out b/examples_pc/ex19.out deleted file mode 100644 index f323b4c2..00000000 --- a/examples_pc/ex19.out +++ /dev/null @@ -1,74 +0,0 @@ - Input file: ..\examples\ex19 - Output file: ex19.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 19.--Linear, Freundlich and Langmuir isotherms for - Cd sorption on loamy sand. Calculates Example 7.1 - from Appelo and Postma, 2005. Data from Christensen, 1984. - SURFACE_MASTER_SPECIES - Linear Linear - Freundlich Freundlich - Langmuir Langmuir - SURFACE_SPECIES - Linear = Linear - Linear + Cd+2 = LinearCd+2 - log_k -100.7 # log10(0.2) - 100 - mole_balance LinearCdCl2 - Freundlich = Freundlich - Freundlich + 0.722 Cd+2 = FreundlichCd+2 - log_k -102.61 # log10(0.421) + (0.722 - 1) * log10(112.4e6) - 100 - no_check - mole_balance FreundlichCdCl2 - Langmuir = Langmuir - Langmuir + Cd+2 = LangmuirCd+2 - log_k 6.56 # log10(112.4 / 30.9e-6) - mole_balance LangmuirCdCl2 - SURFACE 1 - Linear 1e100 1 1 - Freundlich 1e100 1 1 - Langmuir 8.45e-8 1 1 # 9.5 / 112.4e6 - no_edl - SOLUTION 1 - pH 6 - Ca 1 - Cl 2 - REACTION 1 - CdCl2 1 - 0.7e-6 in 20 - USER_GRAPH Example 19 - -headings Linear Freundlich Langmuir - -chart_title "Sorption Isotherms" - -axis_titles "Dissolved Cd, in micrograms per kilogram water" "Sorbed Cd, in micrograms per gram soil" - -plot_tsv_file ex19_meas.tsv - -axis_scale x_axis 0 40 - -axis_scale y_axis 0 6 - -initial_solutions true - -start - 10 x = act("Cd+2") * 112.4e6 - 20 PLOT_XY x, mol("LinearCd+2")*112e6, color = Green, symbol = None, line_width = 2 - 30 PLOT_XY x, mol("FreundlichCd+2")*112e6, color = Blue, symbol = None, line_width = 2 - 40 PLOT_XY x, mol("LangmuirCd+2")*112e6, color = Orange, symbol = None, line_width = 2 - -end - PRINT - reset false -------------------------------- -End of Run after 0.691 Seconds. -------------------------------- - diff --git a/examples_pc/ex19b.out b/examples_pc/ex19b.out deleted file mode 100644 index f6ebae38..00000000 --- a/examples_pc/ex19b.out +++ /dev/null @@ -1,172 +0,0 @@ - Input file: ..\examples\ex19b - Output file: ex19b.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 19B.--Cd sorption on X, Hfo and OC in loamy soil - PRINT - reset false - - ug Cd/L = 1.1240e-001 ug Cd/g = 0 Kd (L/kg) = 0 ug Cd/g in DL = 0 -Excess meq Ca in DL = 0 -Excess meq Cl in DL = 0 -Surface charge = 0 -Total Ca in/on organic matter = 0 CEC on OM = Zero divide in BASIC line - 70 print 'Total Ca in/on organic matter =', H_Ca, ' CEC on OM =' H_Ca*200/TOT("X"), '%.'. -Value set to zero. - 0 %. - - ug Cd/L = 1.1240e-001 ug Cd/g = 0 Kd (L/kg) = 0 ug Cd/g in DL = 0 -Excess meq Ca in DL = 0 -Excess meq Cl in DL = 0 -Surface charge = 0 -Total Ca in/on organic matter = 0 CEC on OM = 0 %. - - ug Cd/L = 1.1240e-001 ug Cd/g = 2.0660e-001 Kd (L/kg) = 1.8381e+003 ug Cd/g in DL = 8.5947e-004 -Excess meq Ca in DL = 1.3249e-005 -Excess meq Cl in DL = -1.8095e-006 -Surface charge = -1.5062e-005 -Total Ca in/on organic matter = 1.2741e-006 CEC on OM = Zero divide in BASIC line - 70 print 'Total Ca in/on organic matter =', H_Ca, ' CEC on OM =' H_Ca*200/TOT("X"), '%.'. -Value set to zero. - 0 %. - - ug Cd/L = 4.1724e+000 ug Cd/g = 7.2867e+000 Kd (L/kg) = 1.7464e+003 ug Cd/g in DL = 3.1870e-002 -Excess meq Ca in DL = 1.3232e-005 -Excess meq Cl in DL = -1.8088e-006 -Surface charge = -1.5045e-005 -Total Ca in/on organic matter = 1.2674e-006 CEC on OM = 4.5507e+000 %. - - ug Cd/L = 8.4928e+000 ug Cd/g = 1.4100e+001 Kd (L/kg) = 1.6602e+003 ug Cd/g in DL = 6.4803e-002 -Excess meq Ca in DL = 1.3215e-005 -Excess meq Cl in DL = -1.8082e-006 -Surface charge = -1.5028e-005 -Total Ca in/on organic matter = 1.2609e-006 CEC on OM = 4.5274e+000 %. - - ug Cd/L = 1.3073e+001 ug Cd/g = 2.0647e+001 Kd (L/kg) = 1.5794e+003 ug Cd/g in DL = 9.9645e-002 -Excess meq Ca in DL = 1.3197e-005 -Excess meq Cl in DL = -1.8076e-006 -Surface charge = -1.5010e-005 -Total Ca in/on organic matter = 1.2547e-006 CEC on OM = 4.5051e+000 %. - - ug Cd/L = 1.7910e+001 ug Cd/g = 2.6932e+001 Kd (L/kg) = 1.5037e+003 ug Cd/g in DL = 1.3636e-001 -Excess meq Ca in DL = 1.3180e-005 -Excess meq Cl in DL = -1.8069e-006 -Surface charge = -1.4992e-005 -Total Ca in/on organic matter = 1.2487e-006 CEC on OM = 4.4837e+000 %. - - ug Cd/L = 2.2997e+001 ug Cd/g = 3.2959e+001 Kd (L/kg) = 1.4332e+003 ug Cd/g in DL = 1.7490e-001 -Excess meq Ca in DL = 1.3162e-005 -Excess meq Cl in DL = -1.8063e-006 -Surface charge = -1.4974e-005 -Total Ca in/on organic matter = 1.2430e-006 CEC on OM = 4.4632e+000 %. - - ug Cd/L = 2.8328e+001 ug Cd/g = 3.8738e+001 Kd (L/kg) = 1.3675e+003 ug Cd/g in DL = 2.1520e-001 -Excess meq Ca in DL = 1.3144e-005 -Excess meq Cl in DL = -1.8056e-006 -Surface charge = -1.4956e-005 -Total Ca in/on organic matter = 1.2376e-006 CEC on OM = 4.4437e+000 %. - - ug Cd/L = 3.3892e+001 ug Cd/g = 4.4277e+001 Kd (L/kg) = 1.3064e+003 ug Cd/g in DL = 2.5719e-001 -Excess meq Ca in DL = 1.3125e-005 -Excess meq Cl in DL = -1.8049e-006 -Surface charge = -1.4938e-005 -Total Ca in/on organic matter = 1.2324e-006 CEC on OM = 4.4250e+000 %. - - ug Cd/L = 3.9679e+001 ug Cd/g = 4.9588e+001 Kd (L/kg) = 1.2497e+003 ug Cd/g in DL = 3.0076e-001 -Excess meq Ca in DL = 1.3107e-005 -Excess meq Cl in DL = -1.8042e-006 -Surface charge = -1.4919e-005 -Total Ca in/on organic matter = 1.2274e-006 CEC on OM = 4.4071e+000 %. - - ug Cd/L = 4.5678e+001 ug Cd/g = 5.4682e+001 Kd (L/kg) = 1.1971e+003 ug Cd/g in DL = 3.4584e-001 -Excess meq Ca in DL = 1.3089e-005 -Excess meq Cl in DL = -1.8036e-006 -Surface charge = -1.4901e-005 -Total Ca in/on organic matter = 1.2226e-006 CEC on OM = 4.3899e+000 %. - - ug Cd/L = 5.1877e+001 ug Cd/g = 5.9571e+001 Kd (L/kg) = 1.1483e+003 ug Cd/g in DL = 3.9233e-001 -Excess meq Ca in DL = 1.3070e-005 -Excess meq Cl in DL = -1.8029e-006 -Surface charge = -1.4882e-005 -Total Ca in/on organic matter = 1.2180e-006 CEC on OM = 4.3736e+000 %. - - ug Cd/L = 5.8264e+001 ug Cd/g = 6.4268e+001 Kd (L/kg) = 1.1031e+003 ug Cd/g in DL = 4.4013e-001 -Excess meq Ca in DL = 1.3052e-005 -Excess meq Cl in DL = -1.8022e-006 -Surface charge = -1.4864e-005 -Total Ca in/on organic matter = 1.2137e-006 CEC on OM = 4.3578e+000 %. - - ug Cd/L = 6.4826e+001 ug Cd/g = 6.8784e+001 Kd (L/kg) = 1.0611e+003 ug Cd/g in DL = 4.8915e-001 -Excess meq Ca in DL = 1.3033e-005 -Excess meq Cl in DL = -1.8015e-006 -Surface charge = -1.4845e-005 -Total Ca in/on organic matter = 1.2095e-006 CEC on OM = 4.3428e+000 %. - - ug Cd/L = 7.1553e+001 ug Cd/g = 7.3133e+001 Kd (L/kg) = 1.0221e+003 ug Cd/g in DL = 5.3930e-001 -Excess meq Ca in DL = 1.3015e-005 -Excess meq Cl in DL = -1.8008e-006 -Surface charge = -1.4827e-005 -Total Ca in/on organic matter = 1.2054e-006 CEC on OM = 4.3283e+000 %. - - ug Cd/L = 7.8434e+001 ug Cd/g = 7.7323e+001 Kd (L/kg) = 9.8584e+002 ug Cd/g in DL = 5.9050e-001 -Excess meq Ca in DL = 1.2996e-005 -Excess meq Cl in DL = -1.8001e-006 -Surface charge = -1.4809e-005 -Total Ca in/on organic matter = 1.2016e-006 CEC on OM = 4.3144e+000 %. - - ug Cd/L = 8.5458e+001 ug Cd/g = 8.1368e+001 Kd (L/kg) = 9.5214e+002 ug Cd/g in DL = 6.4265e-001 -Excess meq Ca in DL = 1.2978e-005 -Excess meq Cl in DL = -1.7994e-006 -Surface charge = -1.4790e-005 -Total Ca in/on organic matter = 1.1978e-006 CEC on OM = 4.3010e+000 %. - - ug Cd/L = 9.2615e+001 ug Cd/g = 8.5276e+001 Kd (L/kg) = 9.2076e+002 ug Cd/g in DL = 6.9570e-001 -Excess meq Ca in DL = 1.2960e-005 -Excess meq Cl in DL = -1.7987e-006 -Surface charge = -1.4772e-005 -Total Ca in/on organic matter = 1.1942e-006 CEC on OM = 4.2881e+000 %. - - ug Cd/L = 9.9896e+001 ug Cd/g = 8.9056e+001 Kd (L/kg) = 8.9149e+002 ug Cd/g in DL = 7.4956e-001 -Excess meq Ca in DL = 1.2942e-005 -Excess meq Cl in DL = -1.7981e-006 -Surface charge = -1.4754e-005 -Total Ca in/on organic matter = 1.1908e-006 CEC on OM = 4.2756e+000 %. - - ug Cd/L = 1.0729e+002 ug Cd/g = 9.2718e+001 Kd (L/kg) = 8.6416e+002 ug Cd/g in DL = 8.0418e-001 -Excess meq Ca in DL = 1.2924e-005 -Excess meq Cl in DL = -1.7974e-006 -Surface charge = -1.4736e-005 -Total Ca in/on organic matter = 1.1874e-006 CEC on OM = 4.2636e+000 %. - - ug Cd/L = 1.1480e+002 ug Cd/g = 9.6270e+001 Kd (L/kg) = 8.3860e+002 ug Cd/g in DL = 8.5949e-001 -Excess meq Ca in DL = 1.2906e-005 -Excess meq Cl in DL = -1.7967e-006 -Surface charge = -1.4719e-005 -Total Ca in/on organic matter = 1.1842e-006 CEC on OM = 4.2519e+000 %. - - ug Cd/L = 1.2240e+002 ug Cd/g = 9.9718e+001 Kd (L/kg) = 8.1466e+002 ug Cd/g in DL = 9.1543e-001 -Excess meq Ca in DL = 1.2888e-005 -Excess meq Cl in DL = -1.7960e-006 -Surface charge = -1.4701e-005 -Total Ca in/on organic matter = 1.1810e-006 CEC on OM = 4.2406e+000 %. -------------------------------- -End of Run after 0.876 Seconds. -------------------------------- - diff --git a/examples_pc/ex2.out b/examples_pc/ex2.out deleted file mode 100644 index c017b2c9..00000000 --- a/examples_pc/ex2.out +++ /dev/null @@ -1,4255 +0,0 @@ - Input file: ..\examples\ex2 - Output file: ex2.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 2.--Temperature dependence of solubility - of gypsum and anhydrite - SOLUTION 1 Pure water - pH 7.0 - temp 25.0 - EQUILIBRIUM_PHASES 1 - Gypsum 0.0 1.0 - Anhydrite 0.0 1.0 - REACTION_TEMPERATURE 1 - 25.0 75.0 in 51 steps - SELECTED_OUTPUT - file ex2.sel - temperature - si anhydrite gypsum - USER_GRAPH 1 Example 2 - -headings Temperature Gypsum Anhydrite - -chart_title "Gypsum-Anhydrite Stability" - -axis_scale x_axis 25 75 5 0 - -axis_scale y_axis auto 0.05 0.1 - -axis_titles "Temperature, in degrees celsius" "Saturation index" - -initial_solutions false - -start - 10 graph_x TC - 20 graph_y SI("Gypsum") SI("Anhydrite") - -end - END ------ -TITLE ------ - - Example 2.--Temperature dependence of solubility - of gypsum and anhydrite - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. Pure water - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Pure water - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.007e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.217e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 - Iterations = 0 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.013e-007 1.012e-007 -6.995 -6.995 -0.000 -4.14 - H+ 1.001e-007 1.000e-007 -7.000 -7.000 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 0.000 0.000 18.07 -H(0) 1.416e-025 - H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 28.61 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -22.05 -25.15 -3.10 H2 - H2O(g) -1.50 0.00 1.50 H2O - O2(g) -39.19 -42.08 -2.89 O2 - - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.30 -4.58 -4.28 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.58 -4.58 1.000e+000 1.985e+000 9.855e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.508e-002 1.455e-002 - S 1.508e-002 1.455e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.066 Charge balance - pe = 10.745 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 2161 - Density (g/cm3) = 0.99909 - Volume (L) = 0.96829 - Activity of water = 1.000 - Ionic strength = 4.183e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.070706e+002 - Total O = 5.359351e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.431e-007 1.178e-007 -6.844 -6.929 -0.084 -3.90 - H+ 9.974e-008 8.587e-008 -7.001 -7.066 -0.065 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.07 -Ca 1.508e-002 - Ca+2 1.046e-002 5.176e-003 -1.981 -2.286 -0.305 -17.66 - CaSO4 4.627e-003 4.672e-003 -2.335 -2.331 0.004 7.50 - CaOH+ 1.203e-008 1.000e-008 -7.920 -8.000 -0.080 (0) - CaHSO4+ 3.172e-009 2.637e-009 -8.499 -8.579 -0.080 (0) -H(0) 3.354e-039 - H2 1.677e-039 1.693e-039 -38.776 -38.771 0.004 28.61 -O(0) 2.878e-015 - O2 1.439e-015 1.453e-015 -14.842 -14.838 0.004 30.40 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -118.111 -118.195 -0.084 20.77 - H2S 0.000e+000 0.000e+000 -118.324 -118.320 0.004 37.16 - S-2 0.000e+000 0.000e+000 -123.735 -124.047 -0.312 (0) -S(6) 1.508e-002 - SO4-2 1.046e-002 5.075e-003 -1.981 -2.295 -0.314 14.66 - CaSO4 4.627e-003 4.672e-003 -2.335 -2.331 0.004 7.50 - HSO4- 5.096e-008 4.237e-008 -7.293 -7.373 -0.080 40.44 - CaHSO4+ 3.172e-009 2.637e-009 -8.499 -8.579 -0.080 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.30 -4.58 -4.28 CaSO4 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -35.67 -38.77 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -117.27 -125.26 -7.99 H2S - O2(g) -11.95 -14.84 -2.89 O2 - Sulfur -87.58 -82.70 4.88 S - - -Reaction step 2. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.29 -4.58 -4.29 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.58 -4.58 1.000e+000 1.985e+000 9.854e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.513e-002 1.459e-002 - S 1.513e-002 1.459e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.052 Charge balance - pe = 10.676 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 26 oC) = 2212 - Density (g/cm3) = 0.99883 - Volume (L) = 0.96855 - Activity of water = 1.000 - Ionic strength = 4.188e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 26.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.070708e+002 - Total O = 5.359376e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.497e-007 1.232e-007 -6.825 -6.910 -0.085 -3.86 - H+ 1.030e-007 8.862e-008 -6.987 -7.052 -0.065 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.07 -Ca 1.513e-002 - Ca+2 1.047e-002 5.174e-003 -1.980 -2.286 -0.306 -17.65 - CaSO4 4.658e-003 4.703e-003 -2.332 -2.328 0.004 7.54 - CaOH+ 1.166e-008 9.686e-009 -7.933 -8.014 -0.080 (0) - CaHSO4+ 3.344e-009 2.779e-009 -8.476 -8.556 -0.080 (0) -H(0) 4.855e-039 - H2 2.428e-039 2.451e-039 -38.615 -38.611 0.004 28.60 -O(0) 2.880e-015 - O2 1.440e-015 1.454e-015 -14.842 -14.837 0.004 30.48 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -117.585 -117.669 -0.085 20.81 - H2S 0.000e+000 0.000e+000 -117.797 -117.793 0.004 37.17 - S-2 0.000e+000 0.000e+000 -123.192 -123.505 -0.313 (0) -S(6) 1.513e-002 - SO4-2 1.047e-002 5.073e-003 -1.980 -2.295 -0.315 14.78 - CaSO4 4.658e-003 4.703e-003 -2.332 -2.328 0.004 7.54 - HSO4- 5.376e-008 4.468e-008 -7.270 -7.350 -0.080 40.50 - CaHSO4+ 3.344e-009 2.779e-009 -8.476 -8.556 -0.080 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(299 K, 1 atm) - - Anhydrite -0.29 -4.58 -4.29 CaSO4 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -35.51 -38.61 -3.10 H2 - H2O(g) -1.48 -0.00 1.48 H2O - H2S(g) -116.73 -124.72 -7.99 H2S - O2(g) -11.94 -14.84 -2.90 O2 - Sulfur -87.20 -82.34 4.86 S - - -Reaction step 3. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.28 -4.58 -4.30 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.58 -4.58 1.000e+000 1.985e+000 9.854e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.517e-002 1.463e-002 - S 1.517e-002 1.463e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.039 Charge balance - pe = 10.607 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 27 oC) = 2262 - Density (g/cm3) = 0.99856 - Volume (L) = 0.96882 - Activity of water = 1.000 - Ionic strength = 4.191e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 27.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.070709e+002 - Total O = 5.359398e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.564e-007 1.287e-007 -6.806 -6.890 -0.085 -3.83 - H+ 1.063e-007 9.143e-008 -6.974 -7.039 -0.065 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.08 -Ca 1.517e-002 - Ca+2 1.048e-002 5.172e-003 -1.980 -2.286 -0.307 -17.64 - CaSO4 4.688e-003 4.733e-003 -2.329 -2.325 0.004 7.57 - CaOH+ 1.130e-008 9.384e-009 -7.947 -8.028 -0.081 (0) - CaHSO4+ 3.525e-009 2.929e-009 -8.453 -8.533 -0.081 (0) -H(0) 7.015e-039 - H2 3.507e-039 3.541e-039 -38.455 -38.451 0.004 28.60 -O(0) 2.879e-015 - O2 1.439e-015 1.453e-015 -14.842 -14.838 0.004 30.55 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -117.061 -117.146 -0.085 20.85 - H2S 0.000e+000 0.000e+000 -117.273 -117.269 0.004 37.17 - S-2 0.000e+000 0.000e+000 -122.652 -122.966 -0.314 (0) -S(6) 1.517e-002 - SO4-2 1.048e-002 5.070e-003 -1.980 -2.295 -0.315 14.90 - CaSO4 4.688e-003 4.733e-003 -2.329 -2.325 0.004 7.57 - HSO4- 5.670e-008 4.710e-008 -7.246 -7.327 -0.081 40.57 - CaHSO4+ 3.525e-009 2.929e-009 -8.453 -8.533 -0.081 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(300 K, 1 atm) - - Anhydrite -0.28 -4.58 -4.30 CaSO4 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -35.35 -38.45 -3.11 H2 - H2O(g) -1.45 -0.00 1.45 H2O - H2S(g) -116.20 -124.18 -7.99 H2S - O2(g) -11.93 -14.84 -2.91 O2 - Sulfur -86.81 -81.98 4.84 S - - -Reaction step 4. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.27 -4.58 -4.31 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.58 -4.58 1.000e+000 1.985e+000 9.853e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.520e-002 1.466e-002 - S 1.520e-002 1.466e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.025 Charge balance - pe = 10.540 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 28 oC) = 2313 - Density (g/cm3) = 0.99828 - Volume (L) = 0.96909 - Activity of water = 1.000 - Ionic strength = 4.194e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 28.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.070711e+002 - Total O = 5.359419e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.634e-007 1.344e-007 -6.787 -6.872 -0.085 -3.79 - H+ 1.096e-007 9.431e-008 -6.960 -7.025 -0.065 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.08 -Ca 1.520e-002 - Ca+2 1.049e-002 5.168e-003 -1.979 -2.287 -0.307 -17.62 - CaSO4 4.716e-003 4.762e-003 -2.326 -2.322 0.004 7.61 - CaOH+ 1.095e-008 9.091e-009 -7.961 -8.041 -0.081 (0) - CaHSO4+ 3.715e-009 3.085e-009 -8.430 -8.511 -0.081 (0) -H(0) 1.008e-038 - H2 5.039e-039 5.088e-039 -38.298 -38.293 0.004 28.60 -O(0) 2.897e-015 - O2 1.449e-015 1.463e-015 -14.839 -14.835 0.004 30.63 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -116.547 -116.632 -0.085 20.89 - H2S 0.000e+000 0.000e+000 -116.758 -116.753 0.004 37.18 - S-2 0.000e+000 0.000e+000 -122.122 -122.436 -0.314 (0) -S(6) 1.520e-002 - SO4-2 1.049e-002 5.067e-003 -1.979 -2.295 -0.316 15.00 - CaSO4 4.716e-003 4.762e-003 -2.326 -2.322 0.004 7.61 - HSO4- 5.978e-008 4.964e-008 -7.223 -7.304 -0.081 40.63 - CaHSO4+ 3.715e-009 3.085e-009 -8.430 -8.511 -0.081 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(301 K, 1 atm) - - Anhydrite -0.27 -4.58 -4.31 CaSO4 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -35.19 -38.29 -3.11 H2 - H2O(g) -1.43 -0.00 1.43 H2O - H2S(g) -115.67 -123.66 -7.99 H2S - O2(g) -11.92 -14.83 -2.91 O2 - Sulfur -86.44 -81.62 4.81 S - - -Reaction step 5. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.26 -4.58 -4.32 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.58 -4.58 1.000e+000 1.985e+000 9.853e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.524e-002 1.469e-002 - S 1.524e-002 1.469e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.012 Charge balance - pe = 10.471 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 29 oC) = 2364 - Density (g/cm3) = 0.99800 - Volume (L) = 0.96938 - Activity of water = 1.000 - Ionic strength = 4.197e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 29.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 - Total H = 1.070712e+002 - Total O = 5.359438e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.707e-007 1.403e-007 -6.768 -6.853 -0.085 -3.76 - H+ 1.131e-007 9.725e-008 -6.947 -7.012 -0.065 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.09 -Ca 1.524e-002 - Ca+2 1.049e-002 5.164e-003 -1.979 -2.287 -0.308 -17.61 - CaSO4 4.744e-003 4.790e-003 -2.324 -2.320 0.004 7.64 - CaOH+ 1.061e-008 8.809e-009 -7.974 -8.055 -0.081 (0) - CaHSO4+ 3.913e-009 3.248e-009 -8.408 -8.488 -0.081 (0) -H(0) 1.457e-038 - H2 7.284e-039 7.355e-039 -38.138 -38.133 0.004 28.60 -O(0) 2.865e-015 - O2 1.433e-015 1.446e-015 -14.844 -14.840 0.004 30.70 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -116.021 -116.106 -0.085 20.93 - H2S 0.000e+000 0.000e+000 -116.231 -116.227 0.004 37.18 - S-2 0.000e+000 0.000e+000 -121.580 -121.894 -0.315 (0) -S(6) 1.524e-002 - SO4-2 1.049e-002 5.063e-003 -1.979 -2.296 -0.316 15.11 - CaSO4 4.744e-003 4.790e-003 -2.324 -2.320 0.004 7.64 - HSO4- 6.302e-008 5.231e-008 -7.201 -7.281 -0.081 40.69 - CaHSO4+ 3.913e-009 3.248e-009 -8.408 -8.488 -0.081 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(302 K, 1 atm) - - Anhydrite -0.26 -4.58 -4.32 CaSO4 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -35.02 -38.13 -3.11 H2 - H2O(g) -1.40 -0.00 1.40 H2O - H2S(g) -115.13 -123.12 -7.98 H2S - O2(g) -11.92 -14.84 -2.92 O2 - Sulfur -86.05 -81.26 4.79 S - - -Reaction step 6. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.25 -4.58 -4.33 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.58 -4.58 1.000e+000 1.985e+000 9.853e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.527e-002 1.472e-002 - S 1.527e-002 1.472e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.999 Charge balance - pe = 10.404 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 30 oC) = 2415 - Density (g/cm3) = 0.99770 - Volume (L) = 0.96967 - Activity of water = 1.000 - Ionic strength = 4.198e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 30.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.070713e+002 - Total O = 5.359456e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.781e-007 1.464e-007 -6.749 -6.835 -0.085 -3.73 - H+ 1.166e-007 1.003e-007 -6.933 -6.999 -0.066 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.09 -Ca 1.527e-002 - Ca+2 1.050e-002 5.160e-003 -1.979 -2.287 -0.308 -17.61 - CaSO4 4.770e-003 4.816e-003 -2.322 -2.317 0.004 7.68 - CaOH+ 1.029e-008 8.537e-009 -7.988 -8.069 -0.081 (0) - CaHSO4+ 4.120e-009 3.419e-009 -8.385 -8.466 -0.081 (0) -H(0) 2.088e-038 - H2 1.044e-038 1.054e-038 -37.981 -37.977 0.004 28.60 -O(0) 2.870e-015 - O2 1.435e-015 1.449e-015 -14.843 -14.839 0.004 30.77 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -115.510 -115.595 -0.085 20.97 - H2S 0.000e+000 0.000e+000 -115.718 -115.714 0.004 37.18 - S-2 0.000e+000 0.000e+000 -121.052 -121.368 -0.315 (0) -S(6) 1.527e-002 - SO4-2 1.050e-002 5.059e-003 -1.979 -2.296 -0.317 15.20 - CaSO4 4.770e-003 4.816e-003 -2.322 -2.317 0.004 7.68 - HSO4- 6.642e-008 5.511e-008 -7.178 -7.259 -0.081 40.74 - CaHSO4+ 4.120e-009 3.419e-009 -8.385 -8.466 -0.081 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(303 K, 1 atm) - - Anhydrite -0.25 -4.58 -4.33 CaSO4 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -34.87 -37.98 -3.11 H2 - H2O(g) -1.38 -0.00 1.38 H2O - H2S(g) -114.61 -122.59 -7.98 H2S - O2(g) -11.91 -14.84 -2.93 O2 - Sulfur -85.68 -80.91 4.77 S - - -Reaction step 7. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.24 -4.58 -4.35 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.58 -4.58 1.000e+000 1.985e+000 9.853e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.529e-002 1.475e-002 - S 1.529e-002 1.475e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.986 Charge balance - pe = 10.337 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 31 oC) = 2466 - Density (g/cm3) = 0.99740 - Volume (L) = 0.96998 - Activity of water = 1.000 - Ionic strength = 4.199e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 31.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.070714e+002 - Total O = 5.359471e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.858e-007 1.526e-007 -6.731 -6.816 -0.085 -3.71 - H+ 1.202e-007 1.033e-007 -6.920 -6.986 -0.066 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.10 -Ca 1.529e-002 - Ca+2 1.050e-002 5.154e-003 -1.979 -2.288 -0.309 -17.60 - CaSO4 4.794e-003 4.841e-003 -2.319 -2.315 0.004 7.71 - CaOH+ 9.975e-009 8.275e-009 -8.001 -8.082 -0.081 (0) - CaHSO4+ 4.337e-009 3.597e-009 -8.363 -8.444 -0.081 (0) -H(0) 2.989e-038 - H2 1.494e-038 1.509e-038 -37.826 -37.821 0.004 28.60 -O(0) 2.866e-015 - O2 1.433e-015 1.447e-015 -14.844 -14.840 0.004 30.84 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -114.999 -115.085 -0.085 21.00 - H2S 0.000e+000 0.000e+000 -115.207 -115.202 0.004 37.19 - S-2 0.000e+000 0.000e+000 -120.526 -120.842 -0.316 (0) -S(6) 1.529e-002 - SO4-2 1.050e-002 5.053e-003 -1.979 -2.296 -0.318 15.29 - CaSO4 4.794e-003 4.841e-003 -2.319 -2.315 0.004 7.71 - HSO4- 6.998e-008 5.805e-008 -7.155 -7.236 -0.081 40.80 - CaHSO4+ 4.337e-009 3.597e-009 -8.363 -8.444 -0.081 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(304 K, 1 atm) - - Anhydrite -0.24 -4.58 -4.35 CaSO4 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -34.71 -37.82 -3.11 H2 - H2O(g) -1.35 -0.00 1.35 H2O - H2S(g) -114.09 -122.07 -7.98 H2S - O2(g) -11.91 -14.84 -2.93 O2 - Sulfur -85.30 -80.56 4.74 S - - -Reaction step 8. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.23 -4.59 -4.36 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.59 -4.59 1.000e+000 1.985e+000 9.852e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.532e-002 1.477e-002 - S 1.532e-002 1.477e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.973 Charge balance - pe = 10.272 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 32 oC) = 2517 - Density (g/cm3) = 0.99708 - Volume (L) = 0.97029 - Activity of water = 1.000 - Ionic strength = 4.200e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 32.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.070715e+002 - Total O = 5.359485e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.938e-007 1.591e-007 -6.713 -6.798 -0.086 -3.68 - H+ 1.239e-007 1.065e-007 -6.907 -6.973 -0.066 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.11 -Ca 1.532e-002 - Ca+2 1.050e-002 5.148e-003 -1.979 -2.288 -0.309 -17.59 - CaSO4 4.817e-003 4.864e-003 -2.317 -2.313 0.004 7.74 - CaOH+ 9.673e-009 8.021e-009 -8.014 -8.096 -0.081 (0) - CaHSO4+ 4.563e-009 3.784e-009 -8.341 -8.422 -0.081 (0) -H(0) 4.251e-038 - H2 2.125e-038 2.146e-038 -37.673 -37.668 0.004 28.60 -O(0) 2.887e-015 - O2 1.443e-015 1.457e-015 -14.841 -14.836 0.004 30.91 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -114.500 -114.585 -0.086 21.04 - H2S 0.000e+000 0.000e+000 -114.706 -114.702 0.004 37.19 - S-2 0.000e+000 0.000e+000 -120.011 -120.327 -0.316 (0) -S(6) 1.532e-002 - SO4-2 1.050e-002 5.047e-003 -1.979 -2.297 -0.318 15.38 - CaSO4 4.817e-003 4.864e-003 -2.317 -2.313 0.004 7.74 - HSO4- 7.371e-008 6.113e-008 -7.132 -7.214 -0.081 40.85 - CaHSO4+ 4.563e-009 3.784e-009 -8.341 -8.422 -0.081 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(305 K, 1 atm) - - Anhydrite -0.23 -4.59 -4.36 CaSO4 - Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -34.55 -37.67 -3.12 H2 - H2O(g) -1.33 -0.00 1.33 H2O - H2S(g) -113.58 -121.56 -7.98 H2S - O2(g) -11.90 -14.84 -2.94 O2 - Sulfur -84.94 -80.21 4.72 S - - -Reaction step 9. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.22 -4.59 -4.37 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.59 -4.59 1.000e+000 1.985e+000 9.852e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.534e-002 1.479e-002 - S 1.534e-002 1.479e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.960 Charge balance - pe = 10.206 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 33 oC) = 2568 - Density (g/cm3) = 0.99676 - Volume (L) = 0.97060 - Activity of water = 1.000 - Ionic strength = 4.199e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 33.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.070716e+002 - Total O = 5.359497e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.020e-007 1.658e-007 -6.695 -6.780 -0.086 -3.66 - H+ 1.277e-007 1.097e-007 -6.894 -6.960 -0.066 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.11 -Ca 1.534e-002 - Ca+2 1.050e-002 5.142e-003 -1.979 -2.289 -0.310 -17.58 - CaSO4 4.839e-003 4.886e-003 -2.315 -2.311 0.004 7.77 - CaOH+ 9.381e-009 7.777e-009 -8.028 -8.109 -0.081 (0) - CaHSO4+ 4.799e-009 3.978e-009 -8.319 -8.400 -0.081 (0) -H(0) 6.054e-038 - H2 3.027e-038 3.056e-038 -37.519 -37.515 0.004 28.60 -O(0) 2.887e-015 - O2 1.443e-015 1.457e-015 -14.841 -14.836 0.004 30.97 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -113.997 -114.083 -0.086 21.07 - H2S 0.000e+000 0.000e+000 -114.202 -114.198 0.004 37.19 - S-2 0.000e+000 0.000e+000 -119.492 -119.809 -0.317 (0) -S(6) 1.534e-002 - SO4-2 1.050e-002 5.041e-003 -1.979 -2.298 -0.319 15.46 - CaSO4 4.839e-003 4.886e-003 -2.315 -2.311 0.004 7.77 - HSO4- 7.763e-008 6.435e-008 -7.110 -7.191 -0.081 40.90 - CaHSO4+ 4.799e-009 3.978e-009 -8.319 -8.400 -0.081 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(306 K, 1 atm) - - Anhydrite -0.22 -4.59 -4.37 CaSO4 - Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -34.40 -37.51 -3.12 H2 - H2O(g) -1.30 -0.00 1.30 H2O - H2S(g) -113.07 -121.04 -7.97 H2S - O2(g) -11.89 -14.84 -2.95 O2 - Sulfur -84.57 -79.87 4.70 S - - -Reaction step 10. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.21 -4.59 -4.38 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.59 -4.59 1.000e+000 1.985e+000 9.852e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.536e-002 1.481e-002 - S 1.536e-002 1.481e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.947 Charge balance - pe = 10.139 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 34 oC) = 2619 - Density (g/cm3) = 0.99643 - Volume (L) = 0.97093 - Activity of water = 1.000 - Ionic strength = 4.198e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 34.00 - Electrical balance (eq) = -1.207e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 - Total H = 1.070717e+002 - Total O = 5.359508e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.104e-007 1.727e-007 -6.677 -6.763 -0.086 -3.64 - H+ 1.315e-007 1.129e-007 -6.881 -6.947 -0.066 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.12 -Ca 1.536e-002 - Ca+2 1.050e-002 5.134e-003 -1.979 -2.290 -0.311 -17.58 - CaSO4 4.860e-003 4.907e-003 -2.313 -2.309 0.004 7.80 - CaOH+ 9.100e-009 7.541e-009 -8.041 -8.123 -0.082 (0) - CaHSO4+ 5.045e-009 4.181e-009 -8.297 -8.379 -0.082 (0) -H(0) 8.626e-038 - H2 4.313e-038 4.355e-038 -37.365 -37.361 0.004 28.60 -O(0) 2.870e-015 - O2 1.435e-015 1.449e-015 -14.843 -14.839 0.004 31.04 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -113.493 -113.579 -0.086 21.10 - H2S 0.000e+000 0.000e+000 -113.696 -113.692 0.004 37.20 - S-2 0.000e+000 0.000e+000 -118.973 -119.290 -0.317 (0) -S(6) 1.536e-002 - SO4-2 1.050e-002 5.034e-003 -1.979 -2.298 -0.319 15.53 - CaSO4 4.860e-003 4.907e-003 -2.313 -2.309 0.004 7.80 - HSO4- 8.173e-008 6.773e-008 -7.088 -7.169 -0.082 40.95 - CaHSO4+ 5.045e-009 4.181e-009 -8.297 -8.379 -0.082 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(307 K, 1 atm) - - Anhydrite -0.21 -4.59 -4.38 CaSO4 - Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -34.24 -37.36 -3.12 H2 - H2O(g) -1.28 -0.00 1.28 H2O - H2S(g) -112.55 -120.53 -7.97 H2S - O2(g) -11.89 -14.84 -2.95 O2 - Sulfur -84.20 -79.52 4.68 S - - -Reaction step 11. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.20 -4.59 -4.39 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.59 -4.59 1.000e+000 1.985e+000 9.852e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.537e-002 1.482e-002 - S 1.537e-002 1.482e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.935 Charge balance - pe = -2.375 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 35 oC) = 2670 - Density (g/cm3) = 0.99609 - Volume (L) = 0.97127 - Activity of water = 1.000 - Ionic strength = 4.197e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 35.00 - Electrical balance (eq) = -1.167e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 52 - Total H = 1.070717e+002 - Total O = 5.359517e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.191e-007 1.798e-007 -6.659 -6.745 -0.086 -3.62 - H+ 1.354e-007 1.163e-007 -6.868 -6.935 -0.066 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.12 -Ca 1.537e-002 - Ca+2 1.049e-002 5.126e-003 -1.979 -2.290 -0.311 -17.57 - CaSO4 4.879e-003 4.927e-003 -2.312 -2.307 0.004 7.83 - CaOH+ 8.829e-009 7.314e-009 -8.054 -8.136 -0.082 (0) - CaHSO4+ 5.302e-009 4.392e-009 -8.276 -8.357 -0.082 (0) -H(0) 9.680e-013 - H2 4.840e-013 4.887e-013 -12.315 -12.311 0.004 28.60 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -64.640 -64.636 0.004 31.10 -S(-2) 6.431e-014 - HS- 3.948e-014 3.239e-014 -13.404 -13.490 -0.086 21.12 - H2S 2.483e-014 2.507e-014 -13.605 -13.601 0.004 37.20 - S-2 1.357e-019 6.527e-020 -18.867 -19.185 -0.318 (0) -S(6) 1.537e-002 - SO4-2 1.049e-002 5.026e-003 -1.979 -2.299 -0.320 15.60 - CaSO4 4.879e-003 4.927e-003 -2.312 -2.307 0.004 7.83 - HSO4- 8.602e-008 7.127e-008 -7.065 -7.147 -0.082 40.99 - CaHSO4+ 5.302e-009 4.392e-009 -8.276 -8.357 -0.082 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(308 K, 1 atm) - - Anhydrite -0.20 -4.59 -4.39 CaSO4 - Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -9.19 -12.31 -3.12 H2 - H2O(g) -1.26 -0.00 1.26 H2O - H2S(g) -12.45 -20.42 -7.97 H2S - O2(g) -61.68 -64.64 -2.96 O2 - Sulfur -9.14 -4.48 4.66 S - - -Reaction step 12. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.19 -4.59 -4.40 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.59 -4.59 1.000e+000 1.985e+000 9.852e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.538e-002 1.484e-002 - S 1.538e-002 1.484e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.922 Charge balance - pe = 10.010 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 36 oC) = 2720 - Density (g/cm3) = 0.99574 - Volume (L) = 0.97161 - Activity of water = 1.000 - Ionic strength = 4.194e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 36.00 - Electrical balance (eq) = -1.210e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 - Total H = 1.070718e+002 - Total O = 5.359524e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.281e-007 1.871e-007 -6.642 -6.728 -0.086 -3.60 - H+ 1.394e-007 1.197e-007 -6.856 -6.922 -0.066 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.13 -Ca 1.538e-002 - Ca+2 1.049e-002 5.118e-003 -1.979 -2.291 -0.312 -17.57 - CaSO4 4.897e-003 4.945e-003 -2.310 -2.306 0.004 7.86 - CaOH+ 8.567e-009 7.095e-009 -8.067 -8.149 -0.082 (0) - CaHSO4+ 5.570e-009 4.613e-009 -8.254 -8.336 -0.082 (0) -H(0) 1.727e-037 - H2 8.637e-038 8.721e-038 -37.064 -37.059 0.004 28.60 -O(0) 2.877e-015 - O2 1.439e-015 1.453e-015 -14.842 -14.838 0.004 31.16 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -112.507 -112.594 -0.086 21.15 - H2S 0.000e+000 0.000e+000 -112.707 -112.703 0.004 37.20 - S-2 0.000e+000 0.000e+000 -117.955 -118.274 -0.318 (0) -S(6) 1.538e-002 - SO4-2 1.049e-002 5.018e-003 -1.979 -2.300 -0.320 15.66 - CaSO4 4.897e-003 4.945e-003 -2.310 -2.306 0.004 7.86 - HSO4- 9.052e-008 7.497e-008 -7.043 -7.125 -0.082 41.04 - CaHSO4+ 5.570e-009 4.613e-009 -8.254 -8.336 -0.082 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(309 K, 1 atm) - - Anhydrite -0.19 -4.59 -4.40 CaSO4 - Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -33.94 -37.06 -3.12 H2 - H2O(g) -1.23 -0.00 1.23 H2O - H2S(g) -111.55 -119.52 -7.97 H2S - O2(g) -11.87 -14.84 -2.96 O2 - Sulfur -83.47 -78.84 4.63 S - - -Reaction step 13. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.18 -4.59 -4.42 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.59 -4.59 1.000e+000 1.985e+000 9.852e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.539e-002 1.485e-002 - S 1.539e-002 1.485e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.910 Charge balance - pe = 9.977 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 37 oC) = 2771 - Density (g/cm3) = 0.99539 - Volume (L) = 0.97196 - Activity of water = 1.000 - Ionic strength = 4.191e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 37.00 - Electrical balance (eq) = -1.209e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 - Total H = 1.070718e+002 - Total O = 5.359529e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.374e-007 1.947e-007 -6.624 -6.711 -0.086 -3.59 - H+ 1.434e-007 1.231e-007 -6.843 -6.910 -0.066 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.14 -Ca 1.539e-002 - Ca+2 1.048e-002 5.109e-003 -1.980 -2.292 -0.312 -17.57 - CaSO4 4.914e-003 4.961e-003 -2.309 -2.304 0.004 7.88 - CaOH+ 8.315e-009 6.884e-009 -8.080 -8.162 -0.082 (0) - CaHSO4+ 5.848e-009 4.842e-009 -8.233 -8.315 -0.082 (0) -H(0) 2.109e-037 - H2 1.054e-037 1.065e-037 -36.977 -36.973 0.004 28.60 -O(0) 3.845e-015 - O2 1.922e-015 1.941e-015 -14.716 -14.712 0.004 31.22 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -112.270 -112.356 -0.086 21.17 - H2S 0.000e+000 0.000e+000 -112.468 -112.464 0.004 37.20 - S-2 0.000e+000 0.000e+000 -117.703 -118.022 -0.319 (0) -S(6) 1.539e-002 - SO4-2 1.048e-002 5.009e-003 -1.980 -2.300 -0.321 15.72 - CaSO4 4.914e-003 4.961e-003 -2.309 -2.304 0.004 7.88 - HSO4- 9.522e-008 7.883e-008 -7.021 -7.103 -0.082 41.08 - CaHSO4+ 5.848e-009 4.842e-009 -8.233 -8.315 -0.082 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(310 K, 1 atm) - - Anhydrite -0.18 -4.59 -4.42 CaSO4 - Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -33.85 -36.97 -3.12 H2 - H2O(g) -1.21 -0.00 1.21 H2O - H2S(g) -111.30 -119.27 -7.97 H2S - O2(g) -11.74 -14.71 -2.97 O2 - Sulfur -83.30 -78.69 4.61 S - - -Reaction step 14. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.17 -4.59 -4.43 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.59 -4.59 1.000e+000 1.985e+000 9.851e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.540e-002 1.485e-002 - S 1.540e-002 1.485e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.898 Charge balance - pe = 9.881 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 38 oC) = 2822 - Density (g/cm3) = 0.99502 - Volume (L) = 0.97232 - Activity of water = 1.000 - Ionic strength = 4.188e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 38.00 - Electrical balance (eq) = -1.212e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.070718e+002 - Total O = 5.359533e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.470e-007 2.024e-007 -6.607 -6.694 -0.086 -3.58 - H+ 1.475e-007 1.266e-007 -6.831 -6.898 -0.066 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.14 -Ca 1.540e-002 - Ca+2 1.047e-002 5.099e-003 -1.980 -2.293 -0.312 -17.57 - CaSO4 4.929e-003 4.977e-003 -2.307 -2.303 0.004 7.91 - CaOH+ 8.072e-009 6.681e-009 -8.093 -8.175 -0.082 (0) - CaHSO4+ 6.139e-009 5.081e-009 -8.212 -8.294 -0.082 (0) -H(0) 3.435e-037 - H2 1.718e-037 1.734e-037 -36.765 -36.761 0.004 28.59 -O(0) 2.873e-015 - O2 1.437e-015 1.450e-015 -14.843 -14.838 0.004 31.28 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -111.531 -111.618 -0.086 21.19 - H2S 0.000e+000 0.000e+000 -111.727 -111.723 0.004 37.21 - S-2 0.000e+000 0.000e+000 -116.948 -117.268 -0.319 (0) -S(6) 1.540e-002 - SO4-2 1.047e-002 4.999e-003 -1.980 -2.301 -0.321 15.78 - CaSO4 4.929e-003 4.977e-003 -2.307 -2.303 0.004 7.91 - HSO4- 1.001e-007 8.288e-008 -6.999 -7.082 -0.082 41.12 - CaHSO4+ 6.139e-009 5.081e-009 -8.212 -8.294 -0.082 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(311 K, 1 atm) - - Anhydrite -0.17 -4.59 -4.43 CaSO4 - Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -33.64 -36.76 -3.13 H2 - H2O(g) -1.18 -0.00 1.18 H2O - H2S(g) -110.55 -118.52 -7.97 H2S - O2(g) -11.86 -14.84 -2.97 O2 - Sulfur -82.76 -78.17 4.59 S - - -Reaction step 15. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.16 -4.60 -4.44 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.60 -4.60 1.000e+000 1.985e+000 9.851e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.540e-002 1.486e-002 - S 1.540e-002 1.486e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.885 Charge balance - pe = 9.817 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 39 oC) = 2872 - Density (g/cm3) = 0.99465 - Volume (L) = 0.97268 - Activity of water = 1.000 - Ionic strength = 4.184e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 39.00 - Electrical balance (eq) = -1.211e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 - Total H = 1.070719e+002 - Total O = 5.359535e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.569e-007 2.105e-007 -6.590 -6.677 -0.087 -3.56 - H+ 1.517e-007 1.302e-007 -6.819 -6.885 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.15 -Ca 1.540e-002 - Ca+2 1.046e-002 5.089e-003 -1.981 -2.293 -0.313 -17.57 - CaSO4 4.943e-003 4.991e-003 -2.306 -2.302 0.004 7.94 - CaOH+ 7.837e-009 6.484e-009 -8.106 -8.188 -0.082 (0) - CaHSO4+ 6.441e-009 5.329e-009 -8.191 -8.273 -0.082 (0) -H(0) 4.828e-037 - H2 2.414e-037 2.437e-037 -36.617 -36.613 0.004 28.59 -O(0) 2.872e-015 - O2 1.436e-015 1.450e-015 -14.843 -14.839 0.004 31.34 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -111.048 -111.135 -0.087 21.21 - H2S 0.000e+000 0.000e+000 -111.242 -111.238 0.004 37.21 - S-2 0.000e+000 0.000e+000 -116.450 -116.770 -0.320 (0) -S(6) 1.540e-002 - SO4-2 1.046e-002 4.989e-003 -1.981 -2.302 -0.321 15.83 - CaSO4 4.943e-003 4.991e-003 -2.306 -2.302 0.004 7.94 - HSO4- 1.053e-007 8.711e-008 -6.978 -7.060 -0.082 41.15 - CaHSO4+ 6.441e-009 5.329e-009 -8.191 -8.273 -0.082 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(312 K, 1 atm) - - Anhydrite -0.16 -4.60 -4.44 CaSO4 - Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O - H2(g) -33.49 -36.61 -3.13 H2 - H2O(g) -1.16 -0.00 1.16 H2O - H2S(g) -110.06 -118.02 -7.96 H2S - O2(g) -11.86 -14.84 -2.98 O2 - Sulfur -82.40 -77.83 4.57 S - - -Reaction step 16. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.15 -4.60 -4.45 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.60 -4.60 1.000e+000 1.985e+000 9.851e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.540e-002 1.486e-002 - S 1.540e-002 1.486e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.874 Charge balance - pe = 9.754 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 40 oC) = 2923 - Density (g/cm3) = 0.99427 - Volume (L) = 0.97305 - Activity of water = 1.000 - Ionic strength = 4.179e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 40.00 - Electrical balance (eq) = -1.214e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.070719e+002 - Total O = 5.359535e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.670e-007 2.187e-007 -6.573 -6.660 -0.087 -3.55 - H+ 1.560e-007 1.338e-007 -6.807 -6.874 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.16 -Ca 1.540e-002 - Ca+2 1.045e-002 5.078e-003 -1.981 -2.294 -0.313 -17.57 - CaSO4 4.956e-003 5.004e-003 -2.305 -2.301 0.004 7.96 - CaOH+ 7.610e-009 6.295e-009 -8.119 -8.201 -0.082 (0) - CaHSO4+ 6.755e-009 5.587e-009 -8.170 -8.253 -0.082 (0) -H(0) 6.772e-037 - H2 3.386e-037 3.419e-037 -36.470 -36.466 0.004 28.59 -O(0) 2.869e-015 - O2 1.434e-015 1.448e-015 -14.843 -14.839 0.004 31.40 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -110.568 -110.655 -0.087 21.23 - H2S 0.000e+000 0.000e+000 -110.760 -110.755 0.004 37.21 - S-2 0.000e+000 0.000e+000 -115.954 -116.274 -0.320 (0) -S(6) 1.540e-002 - SO4-2 1.045e-002 4.978e-003 -1.981 -2.303 -0.322 15.88 - CaSO4 4.956e-003 5.004e-003 -2.305 -2.301 0.004 7.96 - HSO4- 1.106e-007 9.153e-008 -6.956 -7.038 -0.082 41.19 - CaHSO4+ 6.755e-009 5.587e-009 -8.170 -8.253 -0.082 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(313 K, 1 atm) - - Anhydrite -0.15 -4.60 -4.45 CaSO4 - Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O - H2(g) -33.34 -36.47 -3.13 H2 - H2O(g) -1.14 -0.00 1.14 H2O - H2S(g) -109.57 -117.53 -7.96 H2S - O2(g) -11.85 -14.84 -2.98 O2 - Sulfur -82.05 -77.50 4.55 S - - -Reaction step 17. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.14 -4.60 -4.46 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.60 -4.60 1.000e+000 1.985e+000 9.851e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.540e-002 1.485e-002 - S 1.540e-002 1.485e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.862 Charge balance - pe = 9.691 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 41 oC) = 2973 - Density (g/cm3) = 0.99388 - Volume (L) = 0.97343 - Activity of water = 1.000 - Ionic strength = 4.174e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 41.00 - Electrical balance (eq) = -1.213e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 - Total H = 1.070719e+002 - Total O = 5.359534e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.775e-007 2.273e-007 -6.557 -6.643 -0.087 -3.55 - H+ 1.603e-007 1.375e-007 -6.795 -6.862 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.16 -Ca 1.540e-002 - Ca+2 1.043e-002 5.066e-003 -1.982 -2.295 -0.314 -17.57 - CaSO4 4.967e-003 5.015e-003 -2.304 -2.300 0.004 7.99 - CaOH+ 7.392e-009 6.113e-009 -8.131 -8.214 -0.083 (0) - CaHSO4+ 7.081e-009 5.856e-009 -8.150 -8.232 -0.083 (0) -H(0) 9.471e-037 - H2 4.735e-037 4.781e-037 -36.325 -36.320 0.004 28.59 -O(0) 2.871e-015 - O2 1.435e-015 1.449e-015 -14.843 -14.839 0.004 31.46 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -110.093 -110.179 -0.087 21.25 - H2S 0.000e+000 0.000e+000 -110.282 -110.278 0.004 37.22 - S-2 0.000e+000 0.000e+000 -115.463 -115.784 -0.321 (0) -S(6) 1.540e-002 - SO4-2 1.043e-002 4.967e-003 -1.982 -2.304 -0.322 15.92 - CaSO4 4.967e-003 5.015e-003 -2.304 -2.300 0.004 7.99 - HSO4- 1.163e-007 9.614e-008 -6.935 -7.017 -0.083 41.22 - CaHSO4+ 7.081e-009 5.856e-009 -8.150 -8.232 -0.083 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(314 K, 1 atm) - - Anhydrite -0.14 -4.60 -4.46 CaSO4 - Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O - H2(g) -33.19 -36.32 -3.13 H2 - H2O(g) -1.12 -0.00 1.12 H2O - H2S(g) -109.08 -117.04 -7.96 H2S - O2(g) -11.85 -14.84 -2.99 O2 - Sulfur -81.70 -77.17 4.53 S - - -Reaction step 18. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.13 -4.60 -4.48 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.60 -4.60 1.000e+000 1.985e+000 9.852e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.540e-002 1.485e-002 - S 1.540e-002 1.485e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.850 Charge balance - pe = 9.629 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 42 oC) = 3023 - Density (g/cm3) = 0.99349 - Volume (L) = 0.97382 - Activity of water = 1.000 - Ionic strength = 4.168e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 42.00 - Electrical balance (eq) = -1.213e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 - Total H = 1.070718e+002 - Total O = 5.359532e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.883e-007 2.360e-007 -6.540 -6.627 -0.087 -3.54 - H+ 1.647e-007 1.412e-007 -6.783 -6.850 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.17 -Ca 1.540e-002 - Ca+2 1.042e-002 5.054e-003 -1.982 -2.296 -0.314 -17.57 - CaSO4 4.977e-003 5.025e-003 -2.303 -2.299 0.004 8.01 - CaHSO4+ 7.420e-009 6.135e-009 -8.130 -8.212 -0.083 (0) - CaOH+ 7.181e-009 5.937e-009 -8.144 -8.226 -0.083 (0) -H(0) 1.318e-036 - H2 6.592e-037 6.656e-037 -36.181 -36.177 0.004 28.59 -O(0) 2.887e-015 - O2 1.443e-015 1.457e-015 -14.841 -14.836 0.004 31.51 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -109.624 -109.711 -0.087 21.26 - H2S 0.000e+000 0.000e+000 -109.811 -109.807 0.004 37.22 - S-2 0.000e+000 0.000e+000 -114.980 -115.301 -0.321 (0) -S(6) 1.540e-002 - SO4-2 1.042e-002 4.956e-003 -1.982 -2.305 -0.323 15.96 - CaSO4 4.977e-003 5.025e-003 -2.303 -2.299 0.004 8.01 - HSO4- 1.221e-007 1.010e-007 -6.913 -6.996 -0.083 41.26 - CaHSO4+ 7.420e-009 6.135e-009 -8.130 -8.212 -0.083 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(315 K, 1 atm) - - Anhydrite -0.13 -4.60 -4.48 CaSO4 - Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O - H2(g) -33.05 -36.18 -3.13 H2 - H2O(g) -1.09 -0.00 1.09 H2O - H2S(g) -108.60 -116.56 -7.96 H2S - O2(g) -11.84 -14.84 -2.99 O2 - Sulfur -81.36 -76.85 4.51 S - - -Reaction step 19. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.12 -4.60 -4.49 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.60 -4.60 1.000e+000 1.985e+000 9.852e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.539e-002 1.484e-002 - S 1.539e-002 1.484e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.839 Charge balance - pe = 9.566 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 43 oC) = 3073 - Density (g/cm3) = 0.99308 - Volume (L) = 0.97421 - Activity of water = 1.000 - Ionic strength = 4.161e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 43.00 - Electrical balance (eq) = -1.214e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 - Total H = 1.070718e+002 - Total O = 5.359527e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.994e-007 2.451e-007 -6.524 -6.611 -0.087 -3.54 - H+ 1.691e-007 1.450e-007 -6.772 -6.839 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.18 -Ca 1.539e-002 - Ca+2 1.040e-002 5.042e-003 -1.983 -2.297 -0.315 -17.57 - CaSO4 4.986e-003 5.034e-003 -2.302 -2.298 0.004 8.04 - CaHSO4+ 7.772e-009 6.424e-009 -8.109 -8.192 -0.083 (0) - CaOH+ 6.978e-009 5.768e-009 -8.156 -8.239 -0.083 (0) -H(0) 1.841e-036 - H2 9.203e-037 9.292e-037 -36.036 -36.032 0.004 28.59 -O(0) 2.875e-015 - O2 1.437e-015 1.451e-015 -14.842 -14.838 0.004 31.57 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -109.151 -109.238 -0.087 21.28 - H2S 0.000e+000 0.000e+000 -109.335 -109.331 0.004 37.22 - S-2 0.000e+000 0.000e+000 -114.491 -114.812 -0.321 (0) -S(6) 1.539e-002 - SO4-2 1.040e-002 4.943e-003 -1.983 -2.306 -0.323 15.99 - CaSO4 4.986e-003 5.034e-003 -2.302 -2.298 0.004 8.04 - HSO4- 1.282e-007 1.060e-007 -6.892 -6.975 -0.083 41.29 - CaHSO4+ 7.772e-009 6.424e-009 -8.109 -8.192 -0.083 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(316 K, 1 atm) - - Anhydrite -0.12 -4.60 -4.49 CaSO4 - Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O - H2(g) -32.90 -36.03 -3.13 H2 - H2O(g) -1.07 -0.00 1.07 H2O - H2S(g) -108.12 -116.08 -7.96 H2S - O2(g) -11.84 -14.84 -3.00 O2 - Sulfur -81.01 -76.52 4.49 S - - -Reaction step 20. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.11 -4.61 -4.50 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.61 -4.61 1.000e+000 1.985e+000 9.852e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.538e-002 1.483e-002 - S 1.538e-002 1.483e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.827 Charge balance - pe = 9.504 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 44 oC) = 3122 - Density (g/cm3) = 0.99267 - Volume (L) = 0.97461 - Activity of water = 1.000 - Ionic strength = 4.154e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 44.00 - Electrical balance (eq) = -1.215e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 - Total H = 1.070718e+002 - Total O = 5.359521e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 3.109e-007 2.544e-007 -6.507 -6.594 -0.087 -3.53 - H+ 1.737e-007 1.488e-007 -6.760 -6.827 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.19 -Ca 1.538e-002 - Ca+2 1.039e-002 5.028e-003 -1.984 -2.299 -0.315 -17.58 - CaSO4 4.993e-003 5.041e-003 -2.302 -2.297 0.004 8.06 - CaHSO4+ 8.138e-009 6.724e-009 -8.090 -8.172 -0.083 (0) - CaOH+ 6.782e-009 5.604e-009 -8.169 -8.251 -0.083 (0) -H(0) 2.554e-036 - H2 1.277e-036 1.289e-036 -35.894 -35.890 0.004 28.59 -O(0) 2.886e-015 - O2 1.443e-015 1.457e-015 -14.841 -14.837 0.004 31.62 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -108.687 -108.774 -0.087 21.29 - H2S 0.000e+000 0.000e+000 -108.869 -108.865 0.004 37.22 - S-2 0.000e+000 0.000e+000 -114.012 -114.334 -0.322 (0) -S(6) 1.538e-002 - SO4-2 1.039e-002 4.931e-003 -1.984 -2.307 -0.324 16.02 - CaSO4 4.993e-003 5.041e-003 -2.302 -2.297 0.004 8.06 - HSO4- 1.346e-007 1.112e-007 -6.871 -6.954 -0.083 41.32 - CaHSO4+ 8.138e-009 6.724e-009 -8.090 -8.172 -0.083 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(317 K, 1 atm) - - Anhydrite -0.11 -4.61 -4.50 CaSO4 - Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O - H2(g) -32.76 -35.89 -3.13 H2 - H2O(g) -1.05 -0.00 1.05 H2O - H2S(g) -107.65 -115.60 -7.96 H2S - O2(g) -11.83 -14.84 -3.00 O2 - Sulfur -80.67 -76.20 4.46 S - - -Reaction step 21. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.10 -4.61 -4.51 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.61 -4.61 1.000e+000 1.985e+000 9.852e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.537e-002 1.482e-002 - S 1.537e-002 1.482e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.816 Charge balance - pe = 9.443 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 45 oC) = 3171 - Density (g/cm3) = 0.99225 - Volume (L) = 0.97502 - Activity of water = 1.000 - Ionic strength = 4.147e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 45.00 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 - Total H = 1.070717e+002 - Total O = 5.359514e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 3.227e-007 2.640e-007 -6.491 -6.578 -0.087 -3.53 - H+ 1.782e-007 1.527e-007 -6.749 -6.816 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.19 -Ca 1.537e-002 - Ca+2 1.037e-002 5.015e-003 -1.984 -2.300 -0.315 -17.58 - CaSO4 4.999e-003 5.047e-003 -2.301 -2.297 0.004 8.08 - CaHSO4+ 8.517e-009 7.036e-009 -8.070 -8.153 -0.083 (0) - CaOH+ 6.593e-009 5.446e-009 -8.181 -8.264 -0.083 (0) -H(0) 3.538e-036 - H2 1.769e-036 1.786e-036 -35.752 -35.748 0.004 28.59 -O(0) 2.894e-015 - O2 1.447e-015 1.461e-015 -14.839 -14.835 0.004 31.67 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -108.226 -108.313 -0.087 21.30 - H2S 0.000e+000 0.000e+000 -108.406 -108.402 0.004 37.23 - S-2 0.000e+000 0.000e+000 -113.535 -113.857 -0.322 (0) -S(6) 1.537e-002 - SO4-2 1.037e-002 4.918e-003 -1.984 -2.308 -0.324 16.05 - CaSO4 4.999e-003 5.047e-003 -2.301 -2.297 0.004 8.08 - HSO4- 1.413e-007 1.167e-007 -6.850 -6.933 -0.083 41.35 - CaHSO4+ 8.517e-009 7.036e-009 -8.070 -8.153 -0.083 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(318 K, 1 atm) - - Anhydrite -0.10 -4.61 -4.51 CaSO4 - Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O - H2(g) -32.62 -35.75 -3.13 H2 - H2O(g) -1.03 -0.00 1.03 H2O - H2S(g) -107.18 -115.13 -7.95 H2S - O2(g) -11.83 -14.84 -3.01 O2 - Sulfur -80.33 -75.88 4.44 S - - -Reaction step 22. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.09 -4.61 -4.53 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.61 -4.61 1.000e+000 1.985e+000 9.852e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.535e-002 1.481e-002 - S 1.535e-002 1.481e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.805 Charge balance - pe = 9.382 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 46 oC) = 3220 - Density (g/cm3) = 0.99183 - Volume (L) = 0.97543 - Activity of water = 1.000 - Ionic strength = 4.139e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 46.00 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.070717e+002 - Total O = 5.359505e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 3.348e-007 2.739e-007 -6.475 -6.562 -0.087 -3.53 - H+ 1.829e-007 1.567e-007 -6.738 -6.805 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.20 -Ca 1.535e-002 - Ca+2 1.035e-002 5.001e-003 -1.985 -2.301 -0.316 -17.58 - CaSO4 5.004e-003 5.052e-003 -2.301 -2.297 0.004 8.11 - CaHSO4+ 8.910e-009 7.359e-009 -8.050 -8.133 -0.083 (0) - CaOH+ 6.410e-009 5.294e-009 -8.193 -8.276 -0.083 (0) -H(0) 4.886e-036 - H2 2.443e-036 2.467e-036 -35.612 -35.608 0.004 28.59 -O(0) 2.908e-015 - O2 1.454e-015 1.468e-015 -14.837 -14.833 0.004 31.72 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -107.769 -107.856 -0.087 21.31 - H2S 0.000e+000 0.000e+000 -107.946 -107.942 0.004 37.23 - S-2 0.000e+000 0.000e+000 -113.063 -113.386 -0.323 (0) -S(6) 1.535e-002 - SO4-2 1.035e-002 4.904e-003 -1.985 -2.309 -0.324 16.07 - CaSO4 5.004e-003 5.052e-003 -2.301 -2.297 0.004 8.11 - HSO4- 1.482e-007 1.224e-007 -6.829 -6.912 -0.083 41.37 - CaHSO4+ 8.910e-009 7.359e-009 -8.050 -8.133 -0.083 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(319 K, 1 atm) - - Anhydrite -0.09 -4.61 -4.53 CaSO4 - Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O - H2(g) -32.47 -35.61 -3.13 H2 - H2O(g) -1.00 -0.00 1.00 H2O - H2S(g) -106.71 -114.66 -7.95 H2S - O2(g) -11.82 -14.83 -3.01 O2 - Sulfur -79.99 -75.57 4.42 S - - -Reaction step 23. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.08 -4.61 -4.54 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.61 -4.61 1.000e+000 1.985e+000 9.852e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.533e-002 1.479e-002 - S 1.533e-002 1.479e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.794 Charge balance - pe = 9.318 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 47 oC) = 3269 - Density (g/cm3) = 0.99140 - Volume (L) = 0.97586 - Activity of water = 1.000 - Ionic strength = 4.130e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 47.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.070716e+002 - Total O = 5.359495e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 3.473e-007 2.840e-007 -6.459 -6.547 -0.087 -3.53 - H+ 1.876e-007 1.607e-007 -6.727 -6.794 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.21 -Ca 1.533e-002 - Ca+2 1.032e-002 4.986e-003 -1.986 -2.302 -0.316 -17.59 - CaSO4 5.008e-003 5.056e-003 -2.300 -2.296 0.004 8.13 - CaHSO4+ 9.317e-009 7.693e-009 -8.031 -8.114 -0.083 (0) - CaOH+ 6.234e-009 5.148e-009 -8.205 -8.288 -0.083 (0) -H(0) 6.829e-036 - H2 3.414e-036 3.447e-036 -35.467 -35.463 0.004 28.59 -O(0) 2.842e-015 - O2 1.421e-015 1.435e-015 -14.847 -14.843 0.004 31.77 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -107.292 -107.379 -0.087 21.32 - H2S 0.000e+000 0.000e+000 -107.466 -107.462 0.004 37.23 - S-2 0.000e+000 0.000e+000 -112.571 -112.894 -0.323 (0) -S(6) 1.533e-002 - SO4-2 1.032e-002 4.890e-003 -1.986 -2.311 -0.325 16.08 - CaSO4 5.008e-003 5.056e-003 -2.300 -2.296 0.004 8.13 - HSO4- 1.554e-007 1.283e-007 -6.808 -6.892 -0.083 41.40 - CaHSO4+ 9.317e-009 7.693e-009 -8.031 -8.114 -0.083 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(320 K, 1 atm) - - Anhydrite -0.08 -4.61 -4.54 CaSO4 - Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O - H2(g) -32.33 -35.46 -3.13 H2 - H2O(g) -0.98 -0.00 0.98 H2O - H2S(g) -106.22 -114.17 -7.95 H2S - O2(g) -11.83 -14.84 -3.02 O2 - Sulfur -79.64 -75.24 4.40 S - - -Reaction step 24. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.07 -4.62 -4.55 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.62 -4.62 1.000e+000 1.985e+000 9.852e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.531e-002 1.477e-002 - S 1.531e-002 1.477e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.783 Charge balance - pe = 9.258 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 48 oC) = 3317 - Density (g/cm3) = 0.99096 - Volume (L) = 0.97628 - Activity of water = 1.000 - Ionic strength = 4.121e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 48.00 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.070715e+002 - Total O = 5.359483e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 3.602e-007 2.945e-007 -6.443 -6.531 -0.087 -3.54 - H+ 1.923e-007 1.647e-007 -6.716 -6.783 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.22 -Ca 1.531e-002 - Ca+2 1.030e-002 4.971e-003 -1.987 -2.304 -0.316 -17.60 - CaSO4 5.010e-003 5.058e-003 -2.300 -2.296 0.004 8.15 - CaHSO4+ 9.739e-009 8.040e-009 -8.011 -8.095 -0.083 (0) - CaOH+ 6.064e-009 5.006e-009 -8.217 -8.300 -0.083 (0) -H(0) 9.367e-036 - H2 4.683e-036 4.728e-036 -35.329 -35.325 0.004 28.59 -O(0) 2.872e-015 - O2 1.436e-015 1.450e-015 -14.843 -14.839 0.004 31.83 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -106.846 -106.933 -0.087 21.33 - H2S 0.000e+000 0.000e+000 -107.018 -107.014 0.004 37.23 - S-2 0.000e+000 0.000e+000 -112.110 -112.433 -0.323 (0) -S(6) 1.531e-002 - SO4-2 1.030e-002 4.875e-003 -1.987 -2.312 -0.325 16.10 - CaSO4 5.010e-003 5.058e-003 -2.300 -2.296 0.004 8.15 - HSO4- 1.630e-007 1.345e-007 -6.788 -6.871 -0.083 41.42 - CaHSO4+ 9.739e-009 8.040e-009 -8.011 -8.095 -0.083 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(321 K, 1 atm) - - Anhydrite -0.07 -4.62 -4.55 CaSO4 - Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O - H2(g) -32.19 -35.33 -3.14 H2 - H2O(g) -0.96 -0.00 0.96 H2O - H2S(g) -105.77 -113.72 -7.95 H2S - O2(g) -11.82 -14.84 -3.02 O2 - Sulfur -79.31 -74.93 4.38 S - - -Reaction step 25. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.06 -4.62 -4.56 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.62 -4.62 1.000e+000 1.985e+000 9.853e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.529e-002 1.475e-002 - S 1.529e-002 1.475e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.773 Charge balance - pe = 9.227 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 49 oC) = 3365 - Density (g/cm3) = 0.99051 - Volume (L) = 0.97672 - Activity of water = 1.000 - Ionic strength = 4.111e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 49.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.070714e+002 - Total O = 5.359470e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 3.734e-007 3.053e-007 -6.428 -6.515 -0.088 -3.54 - H+ 1.971e-007 1.688e-007 -6.705 -6.773 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.23 -Ca 1.529e-002 - Ca+2 1.028e-002 4.955e-003 -1.988 -2.305 -0.317 -17.60 - CaSO4 5.012e-003 5.059e-003 -2.300 -2.296 0.004 8.17 - CaHSO4+ 1.018e-008 8.399e-009 -7.992 -8.076 -0.083 (0) - CaOH+ 5.900e-009 4.870e-009 -8.229 -8.312 -0.083 (0) -H(0) 1.126e-035 - H2 5.631e-036 5.685e-036 -35.249 -35.245 0.004 28.59 -O(0) 3.763e-015 - O2 1.881e-015 1.899e-015 -14.726 -14.721 0.004 31.88 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -106.629 -106.716 -0.088 21.33 - H2S 0.000e+000 0.000e+000 -106.798 -106.794 0.004 37.23 - S-2 0.000e+000 0.000e+000 -111.877 -112.201 -0.324 (0) -S(6) 1.529e-002 - SO4-2 1.028e-002 4.860e-003 -1.988 -2.313 -0.325 16.11 - CaSO4 5.012e-003 5.059e-003 -2.300 -2.296 0.004 8.17 - HSO4- 1.708e-007 1.410e-007 -6.768 -6.851 -0.083 41.44 - CaHSO4+ 1.018e-008 8.399e-009 -7.992 -8.076 -0.083 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(322 K, 1 atm) - - Anhydrite -0.06 -4.62 -4.56 CaSO4 - Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O - H2(g) -32.11 -35.25 -3.14 H2 - H2O(g) -0.94 -0.00 0.94 H2O - H2S(g) -105.54 -113.49 -7.95 H2S - O2(g) -11.70 -14.72 -3.03 O2 - Sulfur -79.16 -74.79 4.36 S - - -Reaction step 26. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.05 -4.62 -4.58 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.62 -4.62 1.000e+000 1.985e+000 9.853e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.526e-002 1.472e-002 - S 1.526e-002 1.472e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.762 Charge balance - pe = 9.136 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 3413 - Density (g/cm3) = 0.99006 - Volume (L) = 0.97716 - Activity of water = 1.000 - Ionic strength = 4.101e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 50.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.070713e+002 - Total O = 5.359455e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 3.871e-007 3.164e-007 -6.412 -6.500 -0.088 -3.55 - H+ 2.020e-007 1.729e-007 -6.695 -6.762 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.23 -Ca 1.526e-002 - Ca+2 1.025e-002 4.939e-003 -1.989 -2.306 -0.317 -17.61 - CaSO4 5.012e-003 5.059e-003 -2.300 -2.296 0.004 8.19 - CaHSO4+ 1.063e-008 8.770e-009 -7.974 -8.057 -0.083 (0) - CaOH+ 5.742e-009 4.738e-009 -8.241 -8.324 -0.083 (0) -H(0) 1.779e-035 - H2 8.897e-036 8.982e-036 -35.051 -35.047 0.004 28.59 -O(0) 2.843e-015 - O2 1.421e-015 1.435e-015 -14.847 -14.843 0.004 31.92 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -105.936 -106.024 -0.088 21.34 - H2S 0.000e+000 0.000e+000 -106.103 -106.099 0.004 37.24 - S-2 0.000e+000 0.000e+000 -111.170 -111.494 -0.324 (0) -S(6) 1.526e-002 - SO4-2 1.025e-002 4.845e-003 -1.989 -2.315 -0.326 16.12 - CaSO4 5.012e-003 5.059e-003 -2.300 -2.296 0.004 8.19 - HSO4- 1.790e-007 1.477e-007 -6.747 -6.831 -0.083 41.46 - CaHSO4+ 1.063e-008 8.770e-009 -7.974 -8.057 -0.083 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 1 atm) - - Anhydrite -0.05 -4.62 -4.58 CaSO4 - Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O - H2(g) -31.91 -35.05 -3.14 H2 - H2O(g) -0.92 -0.00 0.92 H2O - H2S(g) -104.84 -112.79 -7.95 H2S - O2(g) -11.81 -14.84 -3.03 O2 - Sulfur -78.65 -74.30 4.34 S - - -Reaction step 27. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.04 -4.62 -4.59 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.62 -4.62 1.000e+000 1.985e+000 9.853e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.524e-002 1.470e-002 - S 1.524e-002 1.470e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.752 Charge balance - pe = 9.076 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 51 oC) = 3460 - Density (g/cm3) = 0.98960 - Volume (L) = 0.97761 - Activity of water = 1.000 - Ionic strength = 4.090e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 51.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.070712e+002 - Total O = 5.359439e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 4.011e-007 3.278e-007 -6.397 -6.484 -0.088 -3.56 - H+ 2.069e-007 1.771e-007 -6.684 -6.752 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.24 -Ca 1.524e-002 - Ca+2 1.023e-002 4.923e-003 -1.990 -2.308 -0.317 -17.62 - CaSO4 5.010e-003 5.058e-003 -2.300 -2.296 0.004 8.21 - CaHSO4+ 1.110e-008 9.154e-009 -7.955 -8.038 -0.084 (0) - CaOH+ 5.589e-009 4.611e-009 -8.253 -8.336 -0.084 (0) -H(0) 2.440e-035 - H2 1.220e-035 1.232e-035 -34.914 -34.910 0.004 28.59 -O(0) 2.841e-015 - O2 1.420e-015 1.434e-015 -14.848 -14.844 0.004 31.97 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -105.490 -105.577 -0.088 21.34 - H2S 0.000e+000 0.000e+000 -105.653 -105.649 0.004 37.24 - S-2 0.000e+000 0.000e+000 -110.708 -111.032 -0.324 (0) -S(6) 1.524e-002 - SO4-2 1.023e-002 4.829e-003 -1.990 -2.316 -0.326 16.12 - CaSO4 5.010e-003 5.058e-003 -2.300 -2.296 0.004 8.21 - HSO4- 1.875e-007 1.547e-007 -6.727 -6.811 -0.084 41.48 - CaHSO4+ 1.110e-008 9.154e-009 -7.955 -8.038 -0.084 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(324 K, 1 atm) - - Anhydrite -0.04 -4.62 -4.59 CaSO4 - Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O - H2(g) -31.77 -34.91 -3.14 H2 - H2O(g) -0.89 -0.00 0.89 H2O - H2S(g) -104.38 -112.33 -7.95 H2S - O2(g) -11.81 -14.84 -3.03 O2 - Sulfur -78.32 -73.99 4.32 S - - -Reaction step 28. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.03 -4.63 -4.60 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.63 -4.63 1.000e+000 1.985e+000 9.853e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.521e-002 1.467e-002 - S 1.521e-002 1.467e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.742 Charge balance - pe = 9.019 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 52 oC) = 3507 - Density (g/cm3) = 0.98913 - Volume (L) = 0.97806 - Activity of water = 1.000 - Ionic strength = 4.079e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 52.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 - Total H = 1.070711e+002 - Total O = 5.359422e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 4.155e-007 3.395e-007 -6.381 -6.469 -0.088 -3.57 - H+ 2.118e-007 1.813e-007 -6.674 -6.742 -0.068 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.25 -Ca 1.521e-002 - Ca+2 1.020e-002 4.906e-003 -1.991 -2.309 -0.318 -17.63 - CaSO4 5.008e-003 5.055e-003 -2.300 -2.296 0.004 8.23 - CaHSO4+ 1.158e-008 9.550e-009 -7.936 -8.020 -0.084 (0) - CaOH+ 5.441e-009 4.488e-009 -8.264 -8.348 -0.084 (0) -H(0) 3.310e-035 - H2 1.655e-035 1.671e-035 -34.781 -34.777 0.004 28.59 -O(0) 2.890e-015 - O2 1.445e-015 1.459e-015 -14.840 -14.836 0.004 32.02 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -105.061 -105.149 -0.088 21.34 - H2S 0.000e+000 0.000e+000 -105.222 -105.218 0.004 37.24 - S-2 0.000e+000 0.000e+000 -110.265 -110.589 -0.325 (0) -S(6) 1.521e-002 - SO4-2 1.020e-002 4.812e-003 -1.991 -2.318 -0.326 16.12 - CaSO4 5.008e-003 5.055e-003 -2.300 -2.296 0.004 8.23 - HSO4- 1.963e-007 1.619e-007 -6.707 -6.791 -0.084 41.50 - CaHSO4+ 1.158e-008 9.550e-009 -7.936 -8.020 -0.084 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(325 K, 1 atm) - - Anhydrite -0.03 -4.63 -4.60 CaSO4 - Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O - H2(g) -31.64 -34.78 -3.14 H2 - H2O(g) -0.87 -0.00 0.87 H2O - H2S(g) -103.95 -111.89 -7.94 H2S - O2(g) -11.80 -14.84 -3.04 O2 - Sulfur -78.00 -73.70 4.30 S - - -Reaction step 29. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.02 -4.63 -4.61 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.63 -4.63 1.000e+000 1.985e+000 9.854e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.517e-002 1.464e-002 - S 1.517e-002 1.464e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.731 Charge balance - pe = 8.959 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 53 oC) = 3554 - Density (g/cm3) = 0.98866 - Volume (L) = 0.97852 - Activity of water = 1.000 - Ionic strength = 4.068e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 53.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.070710e+002 - Total O = 5.359403e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 4.304e-007 3.516e-007 -6.366 -6.454 -0.088 -3.58 - H+ 2.168e-007 1.856e-007 -6.664 -6.731 -0.068 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.26 -Ca 1.517e-002 - Ca+2 1.017e-002 4.889e-003 -1.993 -2.311 -0.318 -17.64 - CaSO4 5.005e-003 5.052e-003 -2.301 -2.297 0.004 8.25 - CaHSO4+ 1.208e-008 9.960e-009 -7.918 -8.002 -0.084 (0) - CaOH+ 5.299e-009 4.370e-009 -8.276 -8.360 -0.084 (0) -H(0) 4.519e-035 - H2 2.260e-035 2.281e-035 -34.646 -34.642 0.004 28.59 -O(0) 2.890e-015 - O2 1.445e-015 1.458e-015 -14.840 -14.836 0.004 32.07 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -104.621 -104.709 -0.088 21.34 - H2S 0.000e+000 0.000e+000 -104.779 -104.775 0.004 37.24 - S-2 0.000e+000 0.000e+000 -109.809 -110.134 -0.325 (0) -S(6) 1.517e-002 - SO4-2 1.017e-002 4.796e-003 -1.993 -2.319 -0.326 16.12 - CaSO4 5.005e-003 5.052e-003 -2.301 -2.297 0.004 8.25 - HSO4- 2.055e-007 1.695e-007 -6.687 -6.771 -0.084 41.51 - CaHSO4+ 1.208e-008 9.960e-009 -7.918 -8.002 -0.084 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(326 K, 1 atm) - - Anhydrite -0.02 -4.63 -4.61 CaSO4 - Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O - H2(g) -31.50 -34.64 -3.14 H2 - H2O(g) -0.85 -0.00 0.85 H2O - H2S(g) -103.50 -111.44 -7.94 H2S - O2(g) -11.79 -14.84 -3.04 O2 - Sulfur -77.68 -73.39 4.28 S - - -Reaction step 30. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.01 -4.63 -4.63 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.63 -4.63 1.000e+000 1.985e+000 9.854e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.514e-002 1.460e-002 - S 1.514e-002 1.460e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.722 Charge balance - pe = -1.628 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 54 oC) = 3600 - Density (g/cm3) = 0.98818 - Volume (L) = 0.97899 - Activity of water = 1.000 - Ionic strength = 4.056e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 54.00 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 47 - Total H = 1.070708e+002 - Total O = 5.359383e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 4.456e-007 3.640e-007 -6.351 -6.439 -0.088 -3.59 - H+ 2.219e-007 1.899e-007 -6.654 -6.722 -0.068 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.27 -Ca 1.514e-002 - Ca+2 1.014e-002 4.871e-003 -1.994 -2.312 -0.318 -17.65 - CaSO4 5.000e-003 5.047e-003 -2.301 -2.297 0.004 8.27 - CaHSO4+ 1.259e-008 1.038e-008 -7.900 -7.984 -0.084 (0) - CaOH+ 5.161e-009 4.256e-009 -8.287 -8.371 -0.084 (0) -H(0) 7.003e-014 - H2 3.501e-014 3.534e-014 -13.456 -13.452 0.004 28.59 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -56.952 -56.948 0.004 32.11 -S(-2) 1.861e-020 - HS- 1.094e-020 8.939e-021 -19.961 -20.049 -0.088 21.34 - H2S 7.664e-021 7.736e-021 -20.116 -20.112 0.004 37.24 - S-2 7.347e-026 3.476e-026 -25.134 -25.459 -0.325 (0) -S(6) 1.514e-002 - SO4-2 1.014e-002 4.779e-003 -1.994 -2.321 -0.327 16.11 - CaSO4 5.000e-003 5.047e-003 -2.301 -2.297 0.004 8.27 - HSO4- 2.150e-007 1.773e-007 -6.667 -6.751 -0.084 41.53 - CaHSO4+ 1.259e-008 1.038e-008 -7.900 -7.984 -0.084 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(327 K, 1 atm) - - Anhydrite -0.01 -4.63 -4.63 CaSO4 - Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O - H2(g) -10.31 -13.45 -3.14 H2 - H2O(g) -0.83 -0.00 0.83 H2O - H2S(g) -18.83 -26.77 -7.94 H2S - O2(g) -53.90 -56.95 -3.05 O2 - Sulfur -14.19 -9.92 4.26 S - - -Reaction step 31. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.64 -4.64 1.000e+000 1.984e+000 9.845e-001 -Gypsum -0.00 -4.64 -4.64 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.500e-002 1.554e-002 - S 1.500e-002 1.554e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.711 Charge balance - pe = 8.790 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 55 oC) = 3627 - Density (g/cm3) = 0.98768 - Volume (L) = 1.05211 - Activity of water = 1.000 - Ionic strength = 4.020e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 55.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.150124e+002 - Total O = 5.756840e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 4.606e-007 3.763e-007 -6.337 -6.424 -0.088 -3.60 - H+ 2.272e-007 1.944e-007 -6.644 -6.711 -0.068 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.28 -Ca 1.500e-002 - Ca+2 1.005e-002 4.833e-003 -1.998 -2.316 -0.318 -17.67 - CaSO4 4.953e-003 4.999e-003 -2.305 -2.301 0.004 8.29 - CaHSO4+ 1.303e-008 1.074e-008 -7.885 -7.969 -0.084 (0) - CaOH+ 5.000e-009 4.123e-009 -8.301 -8.385 -0.084 (0) -H(0) 1.064e-034 - H2 5.319e-035 5.368e-035 -34.274 -34.270 0.004 28.58 -O(0) 1.793e-015 - O2 8.964e-016 9.048e-016 -15.047 -15.043 0.004 32.16 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -103.336 -103.424 -0.088 21.34 - H2S 0.000e+000 0.000e+000 -103.487 -103.483 0.004 37.25 - S-2 0.000e+000 0.000e+000 -108.495 -108.820 -0.325 (0) -S(6) 1.500e-002 - SO4-2 1.005e-002 4.742e-003 -1.998 -2.324 -0.326 16.10 - CaSO4 4.953e-003 4.999e-003 -2.305 -2.301 0.004 8.29 - HSO4- 2.242e-007 1.849e-007 -6.649 -6.733 -0.084 41.54 - CaHSO4+ 1.303e-008 1.074e-008 -7.885 -7.969 -0.084 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(328 K, 1 atm) - - Anhydrite 0.00 -4.64 -4.64 CaSO4 - Gypsum -0.00 -4.64 -4.64 CaSO4:2H2O - H2(g) -31.13 -34.27 -3.14 H2 - H2O(g) -0.81 -0.00 0.81 H2O - H2S(g) -102.19 -110.13 -7.94 H2S - O2(g) -11.99 -15.04 -3.05 O2 - Sulfur -76.73 -72.48 4.25 S - - -Reaction step 32. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.65 -4.65 1.000e+000 1.985e+000 9.848e-001 -Gypsum -0.01 -4.65 -4.64 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.470e-002 1.523e-002 - S 1.470e-002 1.523e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.700 Charge balance - pe = 8.794 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 56 oC) = 3623 - Density (g/cm3) = 0.98715 - Volume (L) = 1.05261 - Activity of water = 1.000 - Ionic strength = 3.946e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 56.00 - Electrical balance (eq) = -1.236e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.150124e+002 - Total O = 5.756715e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 4.748e-007 3.883e-007 -6.324 -6.411 -0.087 -3.62 - H+ 2.328e-007 1.993e-007 -6.633 -6.700 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.29 -Ca 1.470e-002 - Ca+2 9.866e-003 4.760e-003 -2.006 -2.322 -0.317 -17.68 - CaSO4 4.838e-003 4.882e-003 -2.315 -2.311 0.004 8.31 - CaHSO4+ 1.330e-008 1.098e-008 -7.876 -7.960 -0.083 (0) - CaOH+ 4.799e-009 3.961e-009 -8.319 -8.402 -0.083 (0) -H(0) 1.090e-034 - H2 5.448e-035 5.497e-035 -34.264 -34.260 0.004 28.58 -O(0) 3.152e-015 - O2 1.576e-015 1.591e-015 -14.802 -14.798 0.004 32.20 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -103.398 -103.485 -0.087 21.34 - H2S 0.000e+000 0.000e+000 -103.544 -103.540 0.004 37.25 - S-2 0.000e+000 0.000e+000 -108.545 -108.868 -0.323 (0) -S(6) 1.470e-002 - SO4-2 9.866e-003 4.672e-003 -2.006 -2.330 -0.325 16.07 - CaSO4 4.838e-003 4.882e-003 -2.315 -2.311 0.004 8.31 - HSO4- 2.323e-007 1.918e-007 -6.634 -6.717 -0.083 41.55 - CaHSO4+ 1.330e-008 1.098e-008 -7.876 -7.960 -0.083 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(329 K, 1 atm) - - Anhydrite 0.00 -4.65 -4.65 CaSO4 - Gypsum -0.01 -4.65 -4.64 CaSO4:2H2O - H2(g) -31.12 -34.26 -3.14 H2 - H2O(g) -0.79 -0.00 0.79 H2O - H2S(g) -102.25 -110.19 -7.94 H2S - O2(g) -11.75 -14.80 -3.05 O2 - Sulfur -76.78 -72.55 4.23 S - - -Reaction step 33. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.67 -4.67 1.000e+000 1.985e+000 9.851e-001 -Gypsum -0.02 -4.67 -4.64 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.441e-002 1.493e-002 - S 1.441e-002 1.493e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.690 Charge balance - pe = 8.719 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 57 oC) = 3618 - Density (g/cm3) = 0.98662 - Volume (L) = 1.05312 - Activity of water = 1.000 - Ionic strength = 3.874e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 57.00 - Electrical balance (eq) = -1.234e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.150124e+002 - Total O = 5.756593e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 4.893e-007 4.006e-007 -6.310 -6.397 -0.087 -3.64 - H+ 2.385e-007 2.043e-007 -6.623 -6.690 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.30 -Ca 1.441e-002 - Ca+2 9.684e-003 4.689e-003 -2.014 -2.329 -0.315 -17.70 - CaSO4 4.725e-003 4.767e-003 -2.326 -2.322 0.004 8.32 - CaHSO4+ 1.357e-008 1.121e-008 -7.868 -7.950 -0.083 (0) - CaOH+ 4.607e-009 3.806e-009 -8.337 -8.419 -0.083 (0) -H(0) 1.603e-034 - H2 8.013e-035 8.085e-035 -34.096 -34.092 0.004 28.58 -O(0) 2.677e-015 - O2 1.339e-015 1.351e-015 -14.873 -14.869 0.004 32.25 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -102.831 -102.918 -0.087 21.33 - H2S 0.000e+000 0.000e+000 -102.972 -102.968 0.004 37.25 - S-2 0.000e+000 0.000e+000 -107.965 -108.287 -0.321 (0) -S(6) 1.441e-002 - SO4-2 9.684e-003 4.603e-003 -2.014 -2.337 -0.323 16.05 - CaSO4 4.725e-003 4.767e-003 -2.326 -2.322 0.004 8.32 - HSO4- 2.407e-007 1.989e-007 -6.619 -6.701 -0.083 41.56 - CaHSO4+ 1.357e-008 1.121e-008 -7.868 -7.950 -0.083 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(330 K, 1 atm) - - Anhydrite 0.00 -4.67 -4.67 CaSO4 - Gypsum -0.02 -4.67 -4.64 CaSO4:2H2O - H2(g) -30.95 -34.09 -3.14 H2 - H2O(g) -0.77 -0.00 0.77 H2O - H2S(g) -101.67 -109.61 -7.94 H2S - O2(g) -11.81 -14.87 -3.06 O2 - Sulfur -76.36 -72.15 4.21 S - - -Reaction step 34. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.68 -4.68 1.000e+000 1.985e+000 9.854e-001 -Gypsum -0.03 -4.68 -4.65 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.412e-002 1.463e-002 - S 1.412e-002 1.463e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.679 Charge balance - pe = 8.662 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 58 oC) = 3612 - Density (g/cm3) = 0.98608 - Volume (L) = 1.05363 - Activity of water = 1.000 - Ionic strength = 3.802e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 58.00 - Electrical balance (eq) = -1.232e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.150124e+002 - Total O = 5.756472e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 5.041e-007 4.132e-007 -6.298 -6.384 -0.086 -3.66 - H+ 2.442e-007 2.094e-007 -6.612 -6.679 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.31 -Ca 1.412e-002 - Ca+2 9.505e-003 4.618e-003 -2.022 -2.336 -0.314 -17.72 - CaSO4 4.613e-003 4.654e-003 -2.336 -2.332 0.004 8.34 - CaHSO4+ 1.384e-008 1.144e-008 -7.859 -7.941 -0.082 (0) - CaOH+ 4.424e-009 3.658e-009 -8.354 -8.437 -0.082 (0) -H(0) 2.170e-034 - H2 1.085e-034 1.095e-034 -33.965 -33.961 0.004 28.58 -O(0) 2.673e-015 - O2 1.337e-015 1.348e-015 -14.874 -14.870 0.004 32.29 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -102.407 -102.494 -0.086 21.32 - H2S 0.000e+000 0.000e+000 -102.543 -102.540 0.004 37.25 - S-2 0.000e+000 0.000e+000 -107.529 -107.849 -0.320 (0) -S(6) 1.412e-002 - SO4-2 9.504e-003 4.535e-003 -2.022 -2.343 -0.321 16.02 - CaSO4 4.613e-003 4.654e-003 -2.336 -2.332 0.004 8.34 - HSO4- 2.493e-007 2.061e-007 -6.603 -6.686 -0.082 41.57 - CaHSO4+ 1.384e-008 1.144e-008 -7.859 -7.941 -0.082 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(331 K, 1 atm) - - Anhydrite 0.00 -4.68 -4.68 CaSO4 - Gypsum -0.03 -4.68 -4.65 CaSO4:2H2O - H2(g) -30.82 -33.96 -3.14 H2 - H2O(g) -0.75 -0.00 0.75 H2O - H2S(g) -101.23 -109.17 -7.94 H2S - O2(g) -11.81 -14.87 -3.06 O2 - Sulfur -76.05 -71.86 4.19 S - - -Reaction step 35. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.69 -4.69 1.000e+000 1.986e+000 9.857e-001 -Gypsum -0.04 -4.69 -4.65 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.383e-002 1.433e-002 - S 1.383e-002 1.433e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.669 Charge balance - pe = 8.606 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 59 oC) = 3605 - Density (g/cm3) = 0.98553 - Volume (L) = 1.05415 - Activity of water = 1.000 - Ionic strength = 3.731e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 59.00 - Electrical balance (eq) = -1.230e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.150124e+002 - Total O = 5.756354e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 5.192e-007 4.261e-007 -6.285 -6.370 -0.086 -3.68 - H+ 2.500e-007 2.145e-007 -6.602 -6.669 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.31 -Ca 1.383e-002 - Ca+2 9.328e-003 4.548e-003 -2.030 -2.342 -0.312 -17.74 - CaSO4 4.504e-003 4.543e-003 -2.346 -2.343 0.004 8.36 - CaHSO4+ 1.411e-008 1.168e-008 -7.850 -7.932 -0.082 (0) - CaOH+ 4.249e-009 3.517e-009 -8.372 -8.454 -0.082 (0) -H(0) 2.930e-034 - H2 1.465e-034 1.478e-034 -33.834 -33.830 0.004 28.58 -O(0) 2.675e-015 - O2 1.337e-015 1.349e-015 -14.874 -14.870 0.004 32.34 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -101.988 -102.074 -0.086 21.31 - H2S 0.000e+000 0.000e+000 -102.119 -102.115 0.004 37.25 - S-2 0.000e+000 0.000e+000 -107.097 -107.415 -0.318 (0) -S(6) 1.383e-002 - SO4-2 9.328e-003 4.468e-003 -2.030 -2.350 -0.320 15.99 - CaSO4 4.504e-003 4.543e-003 -2.346 -2.343 0.004 8.36 - HSO4- 2.581e-007 2.137e-007 -6.588 -6.670 -0.082 41.58 - CaHSO4+ 1.411e-008 1.168e-008 -7.850 -7.932 -0.082 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(332 K, 1 atm) - - Anhydrite 0.00 -4.69 -4.69 CaSO4 - Gypsum -0.04 -4.69 -4.65 CaSO4:2H2O - H2(g) -30.69 -33.83 -3.14 H2 - H2O(g) -0.73 -0.00 0.73 H2O - H2S(g) -100.80 -108.74 -7.94 H2S - O2(g) -11.81 -14.87 -3.06 O2 - Sulfur -75.74 -71.57 4.17 S - - -Reaction step 36. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.71 -4.71 1.000e+000 1.986e+000 9.860e-001 -Gypsum -0.05 -4.71 -4.65 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.355e-002 1.404e-002 - S 1.355e-002 1.404e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.658 Charge balance - pe = 8.550 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 60 oC) = 3597 - Density (g/cm3) = 0.98498 - Volume (L) = 1.05468 - Activity of water = 1.000 - Ionic strength = 3.662e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 60.00 - Electrical balance (eq) = -1.228e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.150124e+002 - Total O = 5.756238e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 5.346e-007 4.392e-007 -6.272 -6.357 -0.085 -3.70 - H+ 2.559e-007 2.197e-007 -6.592 -6.658 -0.066 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.32 -Ca 1.355e-002 - Ca+2 9.155e-003 4.478e-003 -2.038 -2.349 -0.311 -17.76 - CaSO4 4.397e-003 4.434e-003 -2.357 -2.353 0.004 8.37 - CaHSO4+ 1.439e-008 1.192e-008 -7.842 -7.924 -0.082 (0) - CaOH+ 4.081e-009 3.382e-009 -8.389 -8.471 -0.082 (0) -H(0) 3.942e-034 - H2 1.971e-034 1.988e-034 -33.705 -33.702 0.004 28.58 -O(0) 2.685e-015 - O2 1.343e-015 1.354e-015 -14.872 -14.868 0.004 32.38 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -101.574 -101.660 -0.085 21.30 - H2S 0.000e+000 0.000e+000 -101.700 -101.696 0.004 37.26 - S-2 0.000e+000 0.000e+000 -106.671 -106.988 -0.317 (0) -S(6) 1.355e-002 - SO4-2 9.154e-003 4.402e-003 -2.038 -2.356 -0.318 15.95 - CaSO4 4.397e-003 4.434e-003 -2.357 -2.353 0.004 8.37 - HSO4- 2.672e-007 2.214e-007 -6.573 -6.655 -0.082 41.58 - CaHSO4+ 1.439e-008 1.192e-008 -7.842 -7.924 -0.082 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(333 K, 1 atm) - - Anhydrite 0.00 -4.71 -4.71 CaSO4 - Gypsum -0.05 -4.71 -4.65 CaSO4:2H2O - H2(g) -30.56 -33.70 -3.14 H2 - H2O(g) -0.71 -0.00 0.71 H2O - H2S(g) -100.38 -108.32 -7.94 H2S - O2(g) -11.80 -14.87 -3.06 O2 - Sulfur -75.43 -71.28 4.15 S - - -Reaction step 37. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.72 -4.72 1.000e+000 1.986e+000 9.862e-001 -Gypsum -0.06 -4.72 -4.66 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.328e-002 1.375e-002 - S 1.328e-002 1.375e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.648 Charge balance - pe = 8.494 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 61 oC) = 3589 - Density (g/cm3) = 0.98443 - Volume (L) = 1.05521 - Activity of water = 1.000 - Ionic strength = 3.594e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 61.00 - Electrical balance (eq) = -1.226e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.150124e+002 - Total O = 5.756123e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 5.504e-007 4.527e-007 -6.259 -6.344 -0.085 -3.73 - H+ 2.619e-007 2.250e-007 -6.582 -6.648 -0.066 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.33 -Ca 1.328e-002 - Ca+2 8.984e-003 4.410e-003 -2.047 -2.356 -0.309 -17.78 - CaSO4 4.291e-003 4.327e-003 -2.367 -2.364 0.004 8.39 - CaHSO4+ 1.466e-008 1.216e-008 -7.834 -7.915 -0.081 (0) - CaOH+ 3.922e-009 3.252e-009 -8.407 -8.488 -0.081 (0) -H(0) 5.308e-034 - H2 2.654e-034 2.676e-034 -33.576 -33.572 0.004 28.58 -O(0) 2.682e-015 - O2 1.341e-015 1.352e-015 -14.873 -14.869 0.004 32.42 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -101.159 -101.244 -0.085 21.29 - H2S 0.000e+000 0.000e+000 -101.279 -101.276 0.004 37.26 - S-2 0.000e+000 0.000e+000 -106.243 -106.558 -0.315 (0) -S(6) 1.328e-002 - SO4-2 8.984e-003 4.336e-003 -2.047 -2.363 -0.316 15.92 - CaSO4 4.291e-003 4.327e-003 -2.367 -2.364 0.004 8.39 - HSO4- 2.766e-007 2.294e-007 -6.558 -6.639 -0.081 41.59 - CaHSO4+ 1.466e-008 1.216e-008 -7.834 -7.915 -0.081 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(334 K, 1 atm) - - Anhydrite 0.00 -4.72 -4.72 CaSO4 - Gypsum -0.06 -4.72 -4.66 CaSO4:2H2O - H2(g) -30.43 -33.57 -3.14 H2 - H2O(g) -0.69 -0.00 0.69 H2O - H2S(g) -99.96 -107.89 -7.94 H2S - O2(g) -11.80 -14.87 -3.07 O2 - Sulfur -75.12 -70.99 4.13 S - - -Reaction step 38. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.73 -4.73 1.000e+000 1.987e+000 9.865e-001 -Gypsum -0.07 -4.73 -4.66 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.300e-002 1.347e-002 - S 1.300e-002 1.347e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.638 Charge balance - pe = 8.438 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 62 oC) = 3580 - Density (g/cm3) = 0.98387 - Volume (L) = 1.05576 - Activity of water = 1.000 - Ionic strength = 3.526e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 62.00 - Electrical balance (eq) = -1.225e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.150124e+002 - Total O = 5.756010e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 5.665e-007 4.664e-007 -6.247 -6.331 -0.084 -3.75 - H+ 2.679e-007 2.303e-007 -6.572 -6.638 -0.066 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.34 -Ca 1.300e-002 - Ca+2 8.816e-003 4.343e-003 -2.055 -2.362 -0.308 -17.80 - CaSO4 4.188e-003 4.222e-003 -2.378 -2.375 0.004 8.41 - CaHSO4+ 1.494e-008 1.240e-008 -7.826 -7.906 -0.081 (0) - CaOH+ 3.769e-009 3.128e-009 -8.424 -8.505 -0.081 (0) -H(0) 7.140e-034 - H2 3.570e-034 3.599e-034 -33.447 -33.444 0.004 28.58 -O(0) 2.675e-015 - O2 1.337e-015 1.348e-015 -14.874 -14.870 0.004 32.47 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -100.745 -100.829 -0.084 21.28 - H2S 0.000e+000 0.000e+000 -100.860 -100.856 0.004 37.26 - S-2 0.000e+000 0.000e+000 -105.817 -106.130 -0.313 (0) -S(6) 1.300e-002 - SO4-2 8.816e-003 4.271e-003 -2.055 -2.369 -0.315 15.87 - CaSO4 4.188e-003 4.222e-003 -2.378 -2.375 0.004 8.41 - HSO4- 2.862e-007 2.376e-007 -6.543 -6.624 -0.081 41.59 - CaHSO4+ 1.494e-008 1.240e-008 -7.826 -7.906 -0.081 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(335 K, 1 atm) - - Anhydrite 0.00 -4.73 -4.73 CaSO4 - Gypsum -0.07 -4.73 -4.66 CaSO4:2H2O - H2(g) -30.31 -33.44 -3.14 H2 - H2O(g) -0.67 -0.00 0.67 H2O - H2S(g) -99.53 -107.47 -7.94 H2S - O2(g) -11.80 -14.87 -3.07 O2 - Sulfur -74.82 -70.70 4.11 S - - -Reaction step 39. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.75 -4.75 1.000e+000 1.987e+000 9.868e-001 -Gypsum -0.08 -4.75 -4.67 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.274e-002 1.320e-002 - S 1.274e-002 1.320e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.628 Charge balance - pe = 8.383 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 63 oC) = 3570 - Density (g/cm3) = 0.98331 - Volume (L) = 1.05631 - Activity of water = 1.000 - Ionic strength = 3.460e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 63.00 - Electrical balance (eq) = -1.224e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.150124e+002 - Total O = 5.755900e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 5.829e-007 4.805e-007 -6.234 -6.318 -0.084 -3.78 - H+ 2.740e-007 2.357e-007 -6.562 -6.628 -0.065 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.35 -Ca 1.274e-002 - Ca+2 8.650e-003 4.276e-003 -2.063 -2.369 -0.306 -17.82 - CaSO4 4.086e-003 4.119e-003 -2.389 -2.385 0.003 8.42 - CaHSO4+ 1.522e-008 1.265e-008 -7.818 -7.898 -0.080 (0) - CaOH+ 3.623e-009 3.010e-009 -8.441 -8.521 -0.080 (0) -H(0) 9.570e-034 - H2 4.785e-034 4.823e-034 -33.320 -33.317 0.003 28.58 -O(0) 2.678e-015 - O2 1.339e-015 1.350e-015 -14.873 -14.870 0.003 32.51 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -100.336 -100.420 -0.084 21.27 - H2S 0.000e+000 0.000e+000 -100.446 -100.443 0.003 37.26 - S-2 0.000e+000 0.000e+000 -105.396 -105.708 -0.312 (0) -S(6) 1.274e-002 - SO4-2 8.650e-003 4.207e-003 -2.063 -2.376 -0.313 15.83 - CaSO4 4.086e-003 4.119e-003 -2.389 -2.385 0.003 8.42 - HSO4- 2.961e-007 2.460e-007 -6.529 -6.609 -0.080 41.59 - CaHSO4+ 1.522e-008 1.265e-008 -7.818 -7.898 -0.080 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(336 K, 1 atm) - - Anhydrite 0.00 -4.75 -4.75 CaSO4 - Gypsum -0.08 -4.75 -4.67 CaSO4:2H2O - H2(g) -30.18 -33.32 -3.14 H2 - H2O(g) -0.65 -0.00 0.65 H2O - H2S(g) -99.11 -107.05 -7.94 H2S - O2(g) -11.80 -14.87 -3.07 O2 - Sulfur -74.52 -70.42 4.09 S - - -Reaction step 40. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.76 -4.76 1.000e+000 1.987e+000 9.871e-001 -Gypsum -0.09 -4.76 -4.67 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.247e-002 1.292e-002 - S 1.247e-002 1.292e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.618 Charge balance - pe = 8.327 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 64 oC) = 3560 - Density (g/cm3) = 0.98274 - Volume (L) = 1.05686 - Activity of water = 1.000 - Ionic strength = 3.395e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 64.00 - Electrical balance (eq) = -1.222e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.150124e+002 - Total O = 5.755791e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 5.996e-007 4.948e-007 -6.222 -6.306 -0.083 -3.81 - H+ 2.802e-007 2.411e-007 -6.553 -6.618 -0.065 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.36 -Ca 1.247e-002 - Ca+2 8.488e-003 4.210e-003 -2.071 -2.376 -0.305 -17.85 - CaSO4 3.986e-003 4.018e-003 -2.399 -2.396 0.003 8.44 - CaHSO4+ 1.550e-008 1.289e-008 -7.810 -7.890 -0.080 (0) - CaOH+ 3.483e-009 2.897e-009 -8.458 -8.538 -0.080 (0) -H(0) 1.282e-033 - H2 6.410e-034 6.460e-034 -33.193 -33.190 0.003 28.58 -O(0) 2.674e-015 - O2 1.337e-015 1.347e-015 -14.874 -14.870 0.003 32.55 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -99.928 -100.011 -0.083 21.25 - H2S 0.000e+000 0.000e+000 -100.033 -100.029 0.003 37.26 - S-2 0.000e+000 0.000e+000 -104.976 -105.286 -0.310 (0) -S(6) 1.247e-002 - SO4-2 8.488e-003 4.143e-003 -2.071 -2.383 -0.311 15.78 - CaSO4 3.986e-003 4.018e-003 -2.399 -2.396 0.003 8.44 - HSO4- 3.062e-007 2.547e-007 -6.514 -6.594 -0.080 41.59 - CaHSO4+ 1.550e-008 1.289e-008 -7.810 -7.890 -0.080 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(337 K, 1 atm) - - Anhydrite 0.00 -4.76 -4.76 CaSO4 - Gypsum -0.09 -4.76 -4.67 CaSO4:2H2O - H2(g) -30.05 -33.19 -3.14 H2 - H2O(g) -0.63 -0.00 0.63 H2O - H2S(g) -98.69 -106.63 -7.93 H2S - O2(g) -11.80 -14.87 -3.08 O2 - Sulfur -74.22 -70.14 4.08 S - - -Reaction step 41. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.77 -4.77 1.000e+000 1.987e+000 9.873e-001 -Gypsum -0.10 -4.77 -4.67 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.222e-002 1.266e-002 - S 1.222e-002 1.266e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.608 Charge balance - pe = 8.273 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 65 oC) = 3549 - Density (g/cm3) = 0.98216 - Volume (L) = 1.05743 - Activity of water = 1.000 - Ionic strength = 3.331e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 65.00 - Electrical balance (eq) = -1.221e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.150124e+002 - Total O = 5.755684e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 6.167e-007 5.095e-007 -6.210 -6.293 -0.083 -3.84 - H+ 2.864e-007 2.466e-007 -6.543 -6.608 -0.065 0.00 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.37 -Ca 1.222e-002 - Ca+2 8.328e-003 4.145e-003 -2.079 -2.382 -0.303 -17.87 - CaSO4 3.888e-003 3.918e-003 -2.410 -2.407 0.003 8.45 - CaHSO4+ 1.578e-008 1.314e-008 -7.802 -7.881 -0.080 (0) - CaOH+ 3.350e-009 2.789e-009 -8.475 -8.555 -0.080 (0) -H(0) 1.711e-033 - H2 8.553e-034 8.619e-034 -33.068 -33.065 0.003 28.58 -O(0) 2.682e-015 - O2 1.341e-015 1.351e-015 -14.873 -14.869 0.003 32.59 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -99.526 -99.609 -0.083 21.24 - H2S 0.000e+000 0.000e+000 -99.625 -99.622 0.003 37.26 - S-2 0.000e+000 0.000e+000 -104.562 -104.870 -0.308 (0) -S(6) 1.222e-002 - SO4-2 8.328e-003 4.080e-003 -2.079 -2.389 -0.310 15.73 - CaSO4 3.888e-003 3.918e-003 -2.410 -2.407 0.003 8.45 - HSO4- 3.167e-007 2.636e-007 -6.499 -6.579 -0.080 41.59 - CaHSO4+ 1.578e-008 1.314e-008 -7.802 -7.881 -0.080 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(338 K, 1 atm) - - Anhydrite 0.00 -4.77 -4.77 CaSO4 - Gypsum -0.10 -4.77 -4.67 CaSO4:2H2O - H2(g) -29.93 -33.06 -3.14 H2 - H2O(g) -0.61 -0.00 0.61 H2O - H2S(g) -98.28 -106.22 -7.93 H2S - O2(g) -11.79 -14.87 -3.08 O2 - Sulfur -73.92 -69.86 4.06 S - - -Reaction step 42. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.79 -4.79 1.000e+000 1.988e+000 9.876e-001 -Gypsum -0.11 -4.79 -4.68 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.196e-002 1.239e-002 - S 1.196e-002 1.239e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.598 Charge balance - pe = 8.219 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 66 oC) = 3537 - Density (g/cm3) = 0.98158 - Volume (L) = 1.05800 - Activity of water = 1.000 - Ionic strength = 3.268e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 66.00 - Electrical balance (eq) = -1.220e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.150124e+002 - Total O = 5.755579e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 6.341e-007 5.244e-007 -6.198 -6.280 -0.082 -3.87 - H+ 2.927e-007 2.522e-007 -6.534 -6.598 -0.065 0.00 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.38 -Ca 1.196e-002 - Ca+2 8.171e-003 4.081e-003 -2.088 -2.389 -0.301 -17.89 - CaSO4 3.793e-003 3.821e-003 -2.421 -2.418 0.003 8.47 - CaHSO4+ 1.606e-008 1.338e-008 -7.794 -7.873 -0.079 (0) - CaOH+ 3.222e-009 2.685e-009 -8.492 -8.571 -0.079 (0) -H(0) 2.280e-033 - H2 1.140e-033 1.149e-033 -32.943 -32.940 0.003 28.58 -O(0) 2.686e-015 - O2 1.343e-015 1.353e-015 -14.872 -14.869 0.003 32.63 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -99.126 -99.208 -0.082 21.22 - H2S 0.000e+000 0.000e+000 -99.220 -99.216 0.003 37.27 - S-2 0.000e+000 0.000e+000 -104.149 -104.456 -0.307 (0) -S(6) 1.196e-002 - SO4-2 8.170e-003 4.018e-003 -2.088 -2.396 -0.308 15.68 - CaSO4 3.793e-003 3.821e-003 -2.421 -2.418 0.003 8.47 - HSO4- 3.274e-007 2.728e-007 -6.485 -6.564 -0.079 41.59 - CaHSO4+ 1.606e-008 1.338e-008 -7.794 -7.873 -0.079 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(339 K, 1 atm) - - Anhydrite 0.00 -4.79 -4.79 CaSO4 - Gypsum -0.11 -4.79 -4.68 CaSO4:2H2O - H2(g) -29.80 -32.94 -3.14 H2 - H2O(g) -0.59 -0.00 0.59 H2O - H2S(g) -97.87 -105.81 -7.93 H2S - O2(g) -11.79 -14.87 -3.08 O2 - Sulfur -73.62 -69.58 4.04 S - - -Reaction step 43. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.80 -4.80 1.000e+000 1.988e+000 9.879e-001 -Gypsum -0.12 -4.80 -4.68 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.171e-002 1.214e-002 - S 1.171e-002 1.214e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.589 Charge balance - pe = 8.164 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 67 oC) = 3525 - Density (g/cm3) = 0.98100 - Volume (L) = 1.05858 - Activity of water = 1.000 - Ionic strength = 3.206e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 67.00 - Electrical balance (eq) = -1.219e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.150124e+002 - Total O = 5.755476e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 6.519e-007 5.397e-007 -6.186 -6.268 -0.082 -3.90 - H+ 2.990e-007 2.578e-007 -6.524 -6.589 -0.064 0.00 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.39 -Ca 1.171e-002 - Ca+2 8.016e-003 4.018e-003 -2.096 -2.396 -0.300 -17.92 - CaSO4 3.699e-003 3.726e-003 -2.432 -2.429 0.003 8.48 - CaHSO4+ 1.635e-008 1.363e-008 -7.787 -7.865 -0.079 (0) - CaOH+ 3.100e-009 2.586e-009 -8.509 -8.587 -0.079 (0) -H(0) 3.043e-033 - H2 1.522e-033 1.533e-033 -32.818 -32.814 0.003 28.58 -O(0) 2.675e-015 - O2 1.337e-015 1.347e-015 -14.874 -14.871 0.003 32.67 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -98.723 -98.805 -0.082 21.21 - H2S 0.000e+000 0.000e+000 -98.811 -98.808 0.003 37.27 - S-2 0.000e+000 0.000e+000 -103.734 -104.039 -0.305 (0) -S(6) 1.171e-002 - SO4-2 8.015e-003 3.957e-003 -2.096 -2.403 -0.307 15.62 - CaSO4 3.699e-003 3.726e-003 -2.432 -2.429 0.003 8.48 - HSO4- 3.384e-007 2.823e-007 -6.471 -6.549 -0.079 41.59 - CaHSO4+ 1.635e-008 1.363e-008 -7.787 -7.865 -0.079 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(340 K, 1 atm) - - Anhydrite 0.00 -4.80 -4.80 CaSO4 - Gypsum -0.12 -4.80 -4.68 CaSO4:2H2O - H2(g) -29.68 -32.81 -3.14 H2 - H2O(g) -0.57 -0.00 0.57 H2O - H2S(g) -97.46 -105.39 -7.93 H2S - O2(g) -11.79 -14.87 -3.08 O2 - Sulfur -73.32 -69.30 4.02 S - - -Reaction step 44. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.81 -4.81 1.000e+000 1.988e+000 9.881e-001 -Gypsum -0.13 -4.81 -4.69 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.147e-002 1.188e-002 - S 1.147e-002 1.188e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.579 Charge balance - pe = 8.110 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 68 oC) = 3512 - Density (g/cm3) = 0.98041 - Volume (L) = 1.05916 - Activity of water = 1.000 - Ionic strength = 3.145e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 68.00 - Electrical balance (eq) = -1.218e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.150124e+002 - Total O = 5.755375e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 6.700e-007 5.553e-007 -6.174 -6.255 -0.082 -3.93 - H+ 3.054e-007 2.634e-007 -6.515 -6.579 -0.064 0.00 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.40 -Ca 1.147e-002 - Ca+2 7.864e-003 3.955e-003 -2.104 -2.403 -0.298 -17.95 - CaSO4 3.606e-003 3.633e-003 -2.443 -2.440 0.003 8.50 - CaHSO4+ 1.663e-008 1.388e-008 -7.779 -7.858 -0.078 (0) - CaOH+ 2.984e-009 2.491e-009 -8.525 -8.604 -0.078 (0) -H(0) 4.050e-033 - H2 2.025e-033 2.040e-033 -32.694 -32.690 0.003 28.58 -O(0) 2.670e-015 - O2 1.335e-015 1.345e-015 -14.874 -14.871 0.003 32.71 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -98.325 -98.406 -0.082 21.19 - H2S 0.000e+000 0.000e+000 -98.407 -98.404 0.003 37.27 - S-2 0.000e+000 0.000e+000 -103.323 -103.627 -0.304 (0) -S(6) 1.147e-002 - SO4-2 7.863e-003 3.896e-003 -2.104 -2.409 -0.305 15.56 - CaSO4 3.606e-003 3.633e-003 -2.443 -2.440 0.003 8.50 - HSO4- 3.498e-007 2.920e-007 -6.456 -6.535 -0.078 41.59 - CaHSO4+ 1.663e-008 1.388e-008 -7.779 -7.858 -0.078 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(341 K, 1 atm) - - Anhydrite 0.00 -4.81 -4.81 CaSO4 - Gypsum -0.13 -4.81 -4.69 CaSO4:2H2O - H2(g) -29.55 -32.69 -3.14 H2 - H2O(g) -0.55 -0.00 0.55 H2O - H2S(g) -97.05 -104.99 -7.93 H2S - O2(g) -11.79 -14.87 -3.08 O2 - Sulfur -73.03 -69.03 4.00 S - - -Reaction step 45. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.83 -4.83 1.000e+000 1.988e+000 9.884e-001 -Gypsum -0.14 -4.83 -4.69 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.123e-002 1.163e-002 - S 1.123e-002 1.163e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.570 Charge balance - pe = 8.057 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 69 oC) = 3499 - Density (g/cm3) = 0.97981 - Volume (L) = 1.05975 - Activity of water = 1.000 - Ionic strength = 3.086e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 69.00 - Electrical balance (eq) = -1.218e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.150124e+002 - Total O = 5.755276e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 6.884e-007 5.712e-007 -6.162 -6.243 -0.081 -3.97 - H+ 3.118e-007 2.692e-007 -6.506 -6.570 -0.064 0.00 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.42 -Ca 1.123e-002 - Ca+2 7.714e-003 3.893e-003 -2.113 -2.410 -0.297 -17.97 - CaSO4 3.516e-003 3.541e-003 -2.454 -2.451 0.003 8.51 - CaHSO4+ 1.692e-008 1.413e-008 -7.772 -7.850 -0.078 (0) - CaOH+ 2.872e-009 2.400e-009 -8.542 -8.620 -0.078 (0) -H(0) 5.355e-033 - H2 2.677e-033 2.696e-033 -32.572 -32.569 0.003 28.58 -O(0) 2.691e-015 - O2 1.345e-015 1.355e-015 -14.871 -14.868 0.003 32.75 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -97.937 -98.018 -0.081 21.17 - H2S 0.000e+000 0.000e+000 -98.014 -98.011 0.003 37.27 - S-2 0.000e+000 0.000e+000 -102.923 -103.225 -0.302 (0) -S(6) 1.123e-002 - SO4-2 7.714e-003 3.837e-003 -2.113 -2.416 -0.303 15.50 - CaSO4 3.516e-003 3.541e-003 -2.454 -2.451 0.003 8.51 - HSO4- 3.614e-007 3.019e-007 -6.442 -6.520 -0.078 41.58 - CaHSO4+ 1.692e-008 1.413e-008 -7.772 -7.850 -0.078 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(342 K, 1 atm) - - Anhydrite 0.00 -4.83 -4.83 CaSO4 - Gypsum -0.14 -4.83 -4.69 CaSO4:2H2O - H2(g) -29.43 -32.57 -3.14 H2 - H2O(g) -0.53 -0.00 0.53 H2O - H2S(g) -96.66 -104.59 -7.93 H2S - O2(g) -11.78 -14.87 -3.09 O2 - Sulfur -72.74 -68.76 3.99 S - - -Reaction step 46. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.84 -4.84 1.000e+000 1.989e+000 9.886e-001 -Gypsum -0.15 -4.84 -4.69 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.099e-002 1.139e-002 - S 1.099e-002 1.139e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.561 Charge balance - pe = 8.003 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 70 oC) = 3485 - Density (g/cm3) = 0.97921 - Volume (L) = 1.06035 - Activity of water = 1.000 - Ionic strength = 3.027e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 70.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.150124e+002 - Total O = 5.755178e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 7.072e-007 5.874e-007 -6.150 -6.231 -0.081 -4.00 - H+ 3.183e-007 2.749e-007 -6.497 -6.561 -0.064 0.00 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.43 -Ca 1.099e-002 - Ca+2 7.567e-003 3.832e-003 -2.121 -2.417 -0.295 -18.00 - CaSO4 3.428e-003 3.452e-003 -2.465 -2.462 0.003 8.53 - CaHSO4+ 1.720e-008 1.438e-008 -7.764 -7.842 -0.078 (0) - CaOH+ 2.765e-009 2.312e-009 -8.558 -8.636 -0.078 (0) -H(0) 7.102e-033 - H2 3.551e-033 3.576e-033 -32.450 -32.447 0.003 28.58 -O(0) 2.686e-015 - O2 1.343e-015 1.353e-015 -14.872 -14.869 0.003 32.79 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -97.543 -97.624 -0.081 21.15 - H2S 0.000e+000 0.000e+000 -97.615 -97.612 0.003 37.27 - S-2 0.000e+000 0.000e+000 -102.518 -102.818 -0.300 (0) -S(6) 1.099e-002 - SO4-2 7.567e-003 3.778e-003 -2.121 -2.423 -0.302 15.43 - CaSO4 3.428e-003 3.452e-003 -2.465 -2.462 0.003 8.53 - HSO4- 3.733e-007 3.122e-007 -6.428 -6.506 -0.078 41.58 - CaHSO4+ 1.720e-008 1.438e-008 -7.764 -7.842 -0.078 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(343 K, 1 atm) - - Anhydrite 0.00 -4.84 -4.84 CaSO4 - Gypsum -0.15 -4.84 -4.69 CaSO4:2H2O - H2(g) -29.31 -32.45 -3.14 H2 - H2O(g) -0.52 -0.00 0.51 H2O - H2S(g) -96.25 -104.18 -7.93 H2S - O2(g) -11.78 -14.87 -3.09 O2 - Sulfur -72.45 -68.48 3.97 S - - -Reaction step 47. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.85 -4.85 1.000e+000 1.989e+000 9.888e-001 -Gypsum -0.15 -4.85 -4.70 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.076e-002 1.115e-002 - S 1.076e-002 1.115e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.552 Charge balance - pe = 7.948 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 71 oC) = 3470 - Density (g/cm3) = 0.97861 - Volume (L) = 1.06096 - Activity of water = 1.000 - Ionic strength = 2.969e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 71.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.150124e+002 - Total O = 5.755082e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 7.264e-007 6.040e-007 -6.139 -6.219 -0.080 -4.04 - H+ 3.249e-007 2.808e-007 -6.488 -6.552 -0.063 0.00 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.44 -Ca 1.076e-002 - Ca+2 7.423e-003 3.772e-003 -2.129 -2.423 -0.294 -18.03 - CaSO4 3.341e-003 3.364e-003 -2.476 -2.473 0.003 8.54 - CaHSO4+ 1.748e-008 1.464e-008 -7.757 -7.835 -0.077 (0) - CaOH+ 2.663e-009 2.229e-009 -8.575 -8.652 -0.077 (0) -H(0) 9.463e-033 - H2 4.731e-033 4.764e-033 -32.325 -32.322 0.003 28.58 -O(0) 2.648e-015 - O2 1.324e-015 1.333e-015 -14.878 -14.875 0.003 32.83 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -97.141 -97.222 -0.080 21.12 - H2S 0.000e+000 0.000e+000 -97.207 -97.204 0.003 37.27 - S-2 0.000e+000 0.000e+000 -102.104 -102.402 -0.299 (0) -S(6) 1.076e-002 - SO4-2 7.422e-003 3.719e-003 -2.129 -2.430 -0.300 15.36 - CaSO4 3.341e-003 3.364e-003 -2.476 -2.473 0.003 8.54 - HSO4- 3.856e-007 3.227e-007 -6.414 -6.491 -0.077 41.57 - CaHSO4+ 1.748e-008 1.464e-008 -7.757 -7.835 -0.077 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(344 K, 1 atm) - - Anhydrite 0.00 -4.85 -4.85 CaSO4 - Gypsum -0.15 -4.85 -4.70 CaSO4:2H2O - H2(g) -29.19 -32.32 -3.14 H2 - H2O(g) -0.50 -0.00 0.50 H2O - H2S(g) -95.84 -103.77 -7.93 H2S - O2(g) -11.78 -14.88 -3.09 O2 - Sulfur -72.16 -68.20 3.95 S - - -Reaction step 48. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.87 -4.87 1.000e+000 1.989e+000 9.891e-001 -Gypsum -0.16 -4.87 -4.70 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.054e-002 1.092e-002 - S 1.054e-002 1.092e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.543 Charge balance - pe = 7.895 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 72 oC) = 3455 - Density (g/cm3) = 0.97800 - Volume (L) = 1.06157 - Activity of water = 1.000 - Ionic strength = 2.912e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 72.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.150124e+002 - Total O = 5.754988e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 7.459e-007 6.209e-007 -6.127 -6.207 -0.080 -4.08 - H+ 3.314e-007 2.866e-007 -6.480 -6.543 -0.063 0.00 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.45 -Ca 1.054e-002 - Ca+2 7.281e-003 3.713e-003 -2.138 -2.430 -0.292 -18.06 - CaSO4 3.256e-003 3.278e-003 -2.487 -2.484 0.003 8.55 - CaHSO4+ 1.777e-008 1.489e-008 -7.750 -7.827 -0.077 (0) - CaOH+ 2.565e-009 2.149e-009 -8.591 -8.668 -0.077 (0) -H(0) 1.250e-032 - H2 6.251e-033 6.293e-033 -32.204 -32.201 0.003 28.58 -O(0) 2.647e-015 - O2 1.324e-015 1.332e-015 -14.878 -14.875 0.003 32.87 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -96.754 -96.834 -0.080 21.10 - H2S 0.000e+000 0.000e+000 -96.814 -96.811 0.003 37.27 - S-2 0.000e+000 0.000e+000 -101.704 -102.001 -0.297 (0) -S(6) 1.054e-002 - SO4-2 7.280e-003 3.662e-003 -2.138 -2.436 -0.298 15.29 - CaSO4 3.256e-003 3.278e-003 -2.487 -2.484 0.003 8.55 - HSO4- 3.981e-007 3.336e-007 -6.400 -6.477 -0.077 41.56 - CaHSO4+ 1.777e-008 1.489e-008 -7.750 -7.827 -0.077 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(345 K, 1 atm) - - Anhydrite 0.00 -4.87 -4.87 CaSO4 - Gypsum -0.16 -4.87 -4.70 CaSO4:2H2O - H2(g) -29.07 -32.20 -3.13 H2 - H2O(g) -0.48 -0.00 0.48 H2O - H2S(g) -95.44 -103.38 -7.93 H2S - O2(g) -11.78 -14.88 -3.09 O2 - Sulfur -71.87 -67.94 3.93 S - - -Reaction step 49. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.88 -4.88 1.000e+000 1.989e+000 9.893e-001 -Gypsum -0.17 -4.88 -4.71 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.031e-002 1.069e-002 - S 1.031e-002 1.069e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.534 Charge balance - pe = 7.843 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 73 oC) = 3440 - Density (g/cm3) = 0.97739 - Volume (L) = 1.06219 - Activity of water = 1.000 - Ionic strength = 2.856e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 73.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.150124e+002 - Total O = 5.754896e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 7.658e-007 6.382e-007 -6.116 -6.195 -0.079 -4.12 - H+ 3.381e-007 2.926e-007 -6.471 -6.534 -0.063 0.00 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.46 -Ca 1.031e-002 - Ca+2 7.141e-003 3.654e-003 -2.146 -2.437 -0.291 -18.09 - CaSO4 3.173e-003 3.194e-003 -2.499 -2.496 0.003 8.57 - CaHSO4+ 1.806e-008 1.514e-008 -7.743 -7.820 -0.076 (0) - CaOH+ 2.471e-009 2.072e-009 -8.607 -8.684 -0.076 (0) -H(0) 1.648e-032 - H2 8.238e-033 8.292e-033 -32.084 -32.081 0.003 28.58 -O(0) 2.650e-015 - O2 1.325e-015 1.334e-015 -14.878 -14.875 0.003 32.91 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -96.370 -96.449 -0.079 21.08 - H2S 0.000e+000 0.000e+000 -96.424 -96.421 0.003 37.28 - S-2 0.000e+000 0.000e+000 -101.308 -101.604 -0.296 (0) -S(6) 1.031e-002 - SO4-2 7.141e-003 3.605e-003 -2.146 -2.443 -0.297 15.21 - CaSO4 3.173e-003 3.194e-003 -2.499 -2.496 0.003 8.57 - HSO4- 4.110e-007 3.447e-007 -6.386 -6.463 -0.076 41.55 - CaHSO4+ 1.806e-008 1.514e-008 -7.743 -7.820 -0.076 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(346 K, 1 atm) - - Anhydrite 0.00 -4.88 -4.88 CaSO4 - Gypsum -0.17 -4.88 -4.71 CaSO4:2H2O - H2(g) -28.95 -32.08 -3.13 H2 - H2O(g) -0.46 -0.00 0.46 H2O - H2S(g) -95.05 -102.98 -7.93 H2S - O2(g) -11.78 -14.87 -3.09 O2 - Sulfur -71.58 -67.67 3.92 S - - -Reaction step 50. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.89 -4.89 1.000e+000 1.990e+000 9.895e-001 -Gypsum -0.18 -4.89 -4.71 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.010e-002 1.046e-002 - S 1.010e-002 1.046e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.525 Charge balance - pe = 7.821 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 74 oC) = 3423 - Density (g/cm3) = 0.97677 - Volume (L) = 1.06282 - Activity of water = 1.000 - Ionic strength = 2.802e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 74.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.150124e+002 - Total O = 5.754806e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 7.861e-007 6.558e-007 -6.105 -6.183 -0.079 -4.16 - H+ 3.448e-007 2.985e-007 -6.462 -6.525 -0.063 0.00 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.47 -Ca 1.010e-002 - Ca+2 7.004e-003 3.596e-003 -2.155 -2.444 -0.289 -18.12 - CaSO4 3.092e-003 3.112e-003 -2.510 -2.507 0.003 8.58 - CaHSO4+ 1.834e-008 1.540e-008 -7.737 -7.813 -0.076 (0) - CaOH+ 2.381e-009 1.999e-009 -8.623 -8.699 -0.076 (0) -H(0) 1.884e-032 - H2 9.421e-033 9.482e-033 -32.026 -32.023 0.003 28.58 -O(0) 3.512e-015 - O2 1.756e-015 1.767e-015 -14.755 -14.753 0.003 32.95 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -96.232 -96.311 -0.079 21.05 - H2S 0.000e+000 0.000e+000 -96.280 -96.277 0.003 37.28 - S-2 0.000e+000 0.000e+000 -101.158 -101.452 -0.294 (0) -S(6) 1.010e-002 - SO4-2 7.004e-003 3.549e-003 -2.155 -2.450 -0.295 15.13 - CaSO4 3.092e-003 3.112e-003 -2.510 -2.507 0.003 8.58 - HSO4- 4.242e-007 3.561e-007 -6.372 -6.448 -0.076 41.54 - CaHSO4+ 1.834e-008 1.540e-008 -7.737 -7.813 -0.076 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(347 K, 1 atm) - - Anhydrite 0.00 -4.89 -4.89 CaSO4 - Gypsum -0.18 -4.89 -4.71 CaSO4:2H2O - H2(g) -28.89 -32.02 -3.13 H2 - H2O(g) -0.44 -0.00 0.44 H2O - H2S(g) -94.90 -102.84 -7.93 H2S - O2(g) -11.66 -14.75 -3.10 O2 - Sulfur -71.49 -67.59 3.90 S - - -Reaction step 51. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.91 -4.91 1.000e+000 1.990e+000 9.898e-001 -Gypsum -0.19 -4.91 -4.72 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 9.882e-003 1.024e-002 - S 9.882e-003 1.024e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.516 Charge balance - pe = 7.763 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 3407 - Density (g/cm3) = 0.97614 - Volume (L) = 1.06345 - Activity of water = 1.000 - Ionic strength = 2.748e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 75.00 - Electrical balance (eq) = -1.208e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.150124e+002 - Total O = 5.754717e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 8.067e-007 6.737e-007 -6.093 -6.172 -0.078 -4.20 - H+ 3.515e-007 3.046e-007 -6.454 -6.516 -0.062 0.00 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.48 -Ca 9.882e-003 - Ca+2 6.869e-003 3.539e-003 -2.163 -2.451 -0.288 -18.15 - CaSO4 3.012e-003 3.031e-003 -2.521 -2.518 0.003 8.59 - CaHSO4+ 1.863e-008 1.565e-008 -7.730 -7.805 -0.076 (0) - CaOH+ 2.295e-009 1.928e-009 -8.639 -8.715 -0.076 (0) -H(0) 2.533e-032 - H2 1.266e-032 1.274e-032 -31.897 -31.895 0.003 28.58 -O(0) 3.359e-015 - O2 1.680e-015 1.690e-015 -14.775 -14.772 0.003 32.99 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -95.813 -95.892 -0.078 21.03 - H2S 0.000e+000 0.000e+000 -95.855 -95.853 0.003 37.28 - S-2 0.000e+000 0.000e+000 -100.727 -101.020 -0.293 (0) -S(6) 9.882e-003 - SO4-2 6.869e-003 3.493e-003 -2.163 -2.457 -0.294 15.05 - CaSO4 3.012e-003 3.031e-003 -2.521 -2.518 0.003 8.59 - HSO4- 4.377e-007 3.678e-007 -6.359 -6.434 -0.076 41.53 - CaHSO4+ 1.863e-008 1.565e-008 -7.730 -7.805 -0.076 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 1 atm) - - Anhydrite 0.00 -4.91 -4.91 CaSO4 - Gypsum -0.19 -4.91 -4.72 CaSO4:2H2O - H2(g) -28.76 -31.89 -3.13 H2 - H2O(g) -0.42 -0.00 0.42 H2O - H2S(g) -94.48 -102.41 -7.93 H2S - O2(g) -11.67 -14.77 -3.10 O2 - Sulfur -71.18 -67.29 3.88 S - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - -------------------------------- -End of Run after 0.694 Seconds. -------------------------------- - diff --git a/examples_pc/ex2.sel b/examples_pc/ex2.sel deleted file mode 100644 index 6e0ee831..00000000 --- a/examples_pc/ex2.sel +++ /dev/null @@ -1,53 +0,0 @@ - sim state soln dist_x time step pH pe temp si_anhydrite si_gypsum - 1 i_soln 1 -99 -99 -99 7 4 25.000 -999.9990 -999.9990 - 1 react 1 -99 0 1 7.06615 10.7445 25.000 -0.3030 0.0000 - 1 react 1 -99 0 2 7.05248 10.6757 26.000 -0.2923 0.0000 - 1 react 1 -99 0 3 7.03891 10.6072 27.000 -0.2815 0.0000 - 1 react 1 -99 0 4 7.02545 10.5399 28.000 -0.2709 0.0000 - 1 react 1 -99 0 5 7.0121 10.4711 29.000 -0.2602 0.0000 - 1 react 1 -99 0 6 6.99887 10.4041 30.000 -0.2496 0.0000 - 1 react 1 -99 0 7 6.98575 10.3372 31.000 -0.2391 0.0000 - 1 react 1 -99 0 8 6.97276 10.2716 32.000 -0.2286 0.0000 - 1 react 1 -99 0 9 6.95989 10.2057 33.000 -0.2181 0.0000 - 1 react 1 -99 0 10 6.94715 10.1395 34.000 -0.2076 0.0000 - 1 react 1 -99 0 11 6.93455 -2.37498 35.000 -0.1972 0.0000 - 1 react 1 -99 0 12 6.92207 10.0097 36.000 -0.1868 0.0000 - 1 react 1 -99 0 13 6.90973 9.97671 37.000 -0.1765 0.0000 - 1 react 1 -99 0 14 6.89753 9.88097 38.000 -0.1662 0.0000 - 1 react 1 -99 0 15 6.88547 9.81716 39.000 -0.1559 0.0000 - 1 react 1 -99 0 16 6.87354 9.75364 40.000 -0.1457 0.0000 - 1 react 1 -99 0 17 6.86176 9.69064 41.000 -0.1355 0.0000 - 1 react 1 -99 0 18 6.85012 9.6285 42.000 -0.1254 0.0000 - 1 react 1 -99 0 19 6.83862 9.56563 43.000 -0.1152 0.0000 - 1 react 1 -99 0 20 6.82726 9.50396 44.000 -0.1052 0.0000 - 1 react 1 -99 0 21 6.81604 9.4425 45.000 -0.0951 0.0000 - 1 react 1 -99 0 22 6.80497 9.38156 46.000 -0.0851 0.0000 - 1 react 1 -99 0 23 6.79404 9.31794 47.000 -0.0751 0.0000 - 1 react 1 -99 0 24 6.78325 9.25824 48.000 -0.0651 0.0000 - 1 react 1 -99 0 25 6.77261 9.22701 49.000 -0.0552 0.0000 - 1 react 1 -99 0 26 6.76211 9.13633 50.000 -0.0453 0.0000 - 1 react 1 -99 0 27 6.75175 9.0763 51.000 -0.0355 0.0000 - 1 react 1 -99 0 28 6.74153 9.01851 52.000 -0.0257 0.0000 - 1 react 1 -99 0 29 6.73146 8.95914 53.000 -0.0159 0.0000 - 1 react 1 -99 0 30 6.72153 -1.62782 54.000 -0.0061 0.0000 - 1 react 1 -99 0 31 6.71125 8.78989 55.000 0.0000 -0.0036 - 1 react 1 -99 0 32 6.70039 8.79381 56.000 0.0000 -0.0133 - 1 react 1 -99 0 33 6.68965 8.71903 57.000 0.0000 -0.0229 - 1 react 1 -99 0 34 6.67903 8.66211 58.000 0.0000 -0.0325 - 1 react 1 -99 0 35 6.66853 8.60569 59.000 0.0000 -0.0421 - 1 react 1 -99 0 36 6.65815 8.54994 60.000 0.0000 -0.0517 - 1 react 1 -99 0 37 6.64789 8.49391 61.000 0.0000 -0.0612 - 1 react 1 -99 0 38 6.63774 8.43798 62.000 0.0000 -0.0707 - 1 react 1 -99 0 39 6.62771 8.38274 63.000 0.0000 -0.0802 - 1 react 1 -99 0 40 6.6178 8.3275 64.000 0.0000 -0.0896 - 1 react 1 -99 0 41 6.608 8.273 65.000 0.0000 -0.0990 - 1 react 1 -99 0 42 6.59833 8.21862 66.000 0.0000 -0.1084 - 1 react 1 -99 0 43 6.58876 8.16388 67.000 0.0000 -0.1177 - 1 react 1 -99 0 44 6.57931 8.10967 68.000 0.0000 -0.1270 - 1 react 1 -99 0 45 6.56998 8.05673 69.000 0.0000 -0.1363 - 1 react 1 -99 0 46 6.56075 8.00303 70.000 0.0000 -0.1456 - 1 react 1 -99 0 47 6.55165 7.94821 71.000 0.0000 -0.1548 - 1 react 1 -99 0 48 6.54265 7.89515 72.000 0.0000 -0.1640 - 1 react 1 -99 0 49 6.53376 7.8425 73.000 0.0000 -0.1732 - 1 react 1 -99 0 50 6.52499 7.82056 74.000 0.0000 -0.1823 - 1 react 1 -99 0 51 6.51633 7.76344 75.000 0.0000 -0.1914 diff --git a/examples_pc/ex20a.out b/examples_pc/ex20a.out deleted file mode 100644 index 3ae2f3e5..00000000 --- a/examples_pc/ex20a.out +++ /dev/null @@ -1,452 +0,0 @@ - Input file: ..\examples\ex20a - Output file: ex20a.out -Database file: ..\database\iso.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - SOLUTION_MASTER_SPECIES - ISOTOPES - ISOTOPE_RATIOS - ISOTOPE_ALPHAS - NAMED_EXPRESSIONS - CALCULATE_VALUES - CALCULATE_VALUES - SOLUTION_SPECIES - PHASES ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 20A.--Calculate carbonate solid solution - PRINT - censor_species 1e-006 - SOLUTION 1 # water to find composition of marine carbonate - pH 8.2 - Na 1 charge - Ca 10 Calcite 0 - C 2 - [13C] 0 # permil - [14C] 0 # pmc - D 0 # permil - [18O] 0 # permil - END ------ -TITLE ------ - - Example 20A.--Calculate carbonate solid solution - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. - ------------------------------------Isotopes------------------------------------ - - Isotope Molality Moles Ratio Units - - H 1.10997e+002 1.10997e+002 - D 1.72889e-002 1.72889e-002 0.00000e+000 permil - T 0.00000e+000 0.00000e+000 0.00000e+000 TU - - C 1.97789e-003 1.97789e-003 - [13C] 2.21132e-005 2.21132e-005 0.00000e+000 permil - [14C] 0.00000e+000 0.00000e+000 0.00000e+000 pmc - - O 5.54011e+001 5.54011e+001 - [18O] 1.11090e-001 1.11090e-001 0.00000e+000 permil - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 2.000e-003 2.000e-003 - Ca 3.091e-004 3.091e-004 Equilibrium with Calcite - Na 1.380e-003 1.380e-003 Charge balance - -----------------------------Description of solution---------------------------- - - pH = 8.200 - pe = 4.000 - Activity of water = 1.000 - Ionic strength = 2.294e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.998e-003 - Total CO2 (mol/kg) = 2.000e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.667e-013 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 8 - Total H = 1.109971e+002 - Total O = 5.540110e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.673e-006 1.586e-006 -5.776 -5.800 -0.023 (0) - H3O+ 6.628e-009 6.310e-009 -8.179 -8.200 -0.021 (0) - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -77.792 -77.792 0.000 (0) -C(4) 2.000e-003 - HCO3- 1.944e-003 1.844e-003 -2.711 -2.734 -0.023 (0) - CO2 2.615e-005 2.616e-005 -4.583 -4.582 0.000 (0) - CO3-2 1.693e-005 1.371e-005 -4.771 -4.863 -0.092 (0) - CaHCO3+ 5.989e-006 5.687e-006 -5.223 -5.245 -0.023 (0) - CaCO3 5.562e-006 5.565e-006 -5.255 -5.255 0.000 (0) - NaHCO3 1.355e-006 1.356e-006 -5.868 -5.868 0.000 (0) - NaCO3- 3.519e-007 3.338e-007 -6.454 -6.477 -0.023 (0) -Ca 3.091e-004 - Ca+2 2.975e-004 2.417e-004 -3.527 -3.617 -0.090 (0) - CaHCO3+ 5.989e-006 5.687e-006 -5.223 -5.245 -0.023 (0) - CaCO3 5.562e-006 5.565e-006 -5.255 -5.255 0.000 (0) -H(0) 5.634e-028 - H2 2.817e-028 2.819e-028 -27.550 -27.550 0.000 (0) -Na 1.380e-003 - Na+ 1.379e-003 1.308e-003 -2.861 -2.883 -0.023 (0) - NaHCO3 1.355e-006 1.356e-006 -5.868 -5.868 0.000 (0) - NaCO3- 3.519e-007 3.338e-007 -6.454 -6.477 -0.023 (0) -O(0) 1.049e-037 - O2 5.243e-038 5.246e-038 -37.280 -37.280 0.000 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Calcite -0.00 -8.48 -8.48 CaCO3 - CH4(g) -74.93 -77.79 -2.86 CH4 - CO2(g) -3.11 -4.58 -1.47 CO2 - H2(g) -24.40 -27.55 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -34.39 -37.28 -2.89 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - SOLID_SOLUTION 1 No [14C] - Calcite - component Calcite 0 - component CaCO2[18O](s) 0 - component CaCO[18O]2(s) 0 - component CaC[18O]3(s) 0 - component Ca[13C]O3(s) 0 - component Ca[13C]O2[18O](s) 0 - component Ca[13C]O[18O]2(s) 0 - component Ca[13C][18O]3(s) 0 - END ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - - RUN_CELLS - -cells 1 - USER_PRINT - start - 10 PRINT pad("Component", 20), "Mole fraction" - 20 t = LIST_S_S("Calcite", count, name$, moles) - 30 for i = 1 to count - 40 PRINT pad(name$(i),20), moles(i)/t - 50 next i - end - END --------------------------- -Beginning of run as cells. --------------------------- - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using solid solution assemblage 1. No [14C] - -----------------------------------User print----------------------------------- - -Component Mole fraction -Calcite 9.8283e-001 -Ca[13C]O3(s) 1.1011e-002 -CaCO2[18O](s) 6.0825e-003 -Ca[13C]O2[18O](s) 6.8147e-005 -CaCO[18O]2(s) 1.2548e-005 -Ca[13C]O[18O]2(s) 1.4058e-007 -CaC[18O]3(s) 8.6284e-009 -Ca[13C][18O]3(s) 9.6671e-011 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.54e-007 - Calcite 2.49e-007 2.49e-007 9.83e-001 - CaCO2[18O](s) 1.54e-009 1.54e-009 6.08e-003 - CaCO[18O]2(s) 3.18e-012 3.18e-012 1.25e-005 - CaC[18O]3(s) 2.19e-015 2.19e-015 8.63e-009 - Ca[13C]O3(s) 2.79e-009 2.79e-009 1.10e-002 - Ca[13C]O2[18O](s) 1.73e-011 1.73e-011 6.81e-005 - Ca[13C]O[18O]2(s) 3.56e-014 3.56e-014 1.41e-007 - Ca[13C][18O]3(s) 2.45e-017 2.45e-017 9.67e-011 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(D) 1.55760e-004 2.2204e-013 permil - R(18O) 2.00520e-003 -3.9446e-007 permil - R(13C) 1.11802e-002 -0.00026756 permil - R(D) H2O(l) 1.55760e-004 1.138e-005 permil - R(18O) H2O(l) 2.00520e-003 -3.9132e-005 permil - R(D) OH- 3.70888e-005 -761.88 permil - R(18O) OH- 1.93086e-003 -37.072 permil - R(D) H3O+ 1.62250e-004 41.665 permil - R(18O) H3O+ 2.05157e-003 23.123 permil - R(D) H2(aq) 1.55760e-004 1.138e-005 permil - R(13C) CO2(aq) 1.10852e-002 -8.4965 permil - R(18O) CO2(aq) 2.08959e-003 42.084 permil - R(D) HCO3- 1.55760e-004 1.1383e-005 permil - R(18O) HCO3- 2.00520e-003 -3.9132e-005 permil - R(13C) HCO3- 1.11816e-002 0.12942 permil - R(18O) CO3-2 2.00520e-003 -3.9134e-005 permil - R(13C) CO3-2 1.11656e-002 -1.3058 permil - R(D) CH4(aq) 1.55760e-004 1.1377e-005 permil - R(13C) CH4(aq) 1.10852e-002 -8.4965 permil - R(18O) Calcite 2.06293e-003 28.79 permil - R(13C) Calcite 1.12038e-002 2.1103 permil - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha D OH-/H2O(l) 0.23812 -1435 -1435 -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha D H3O+/H2O(l) 1.0417 40.82 40.82 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha D H2(aq)/H2O(l) 1 -7.4385e-012 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha D HCO3-/H2O(l) 1 2.254e-009 0 -Alpha 18O HCO3-/H2O(l) 1 -2.1094e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 18O CO3-2/H2O(l) 1 -1.5682e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha D CH4(aq)/H2O(l) 1 -3.7309e-009 0 -Alpha 13C CH4(aq)/CO2(aq) 1 -7.9936e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.984e-003 1.978e-003 - Ca 3.098e-004 3.088e-004 - D 1.734e-002 1.729e-002 - Na 1.385e-003 1.380e-003 - [13C] 2.218e-005 2.211e-005 - [18O] 1.114e-001 1.111e-001 - -----------------------------Description of solution---------------------------- - - pH = 8.199 Charge balance - pe = -2.404 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 2.301e-003 - Mass of water (kg) = 9.968e-001 - Total alkalinity (eq/kg) = 2.004e-003 - Total CO2 (mol/kg) = 1.984e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.667e-013 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 34 - Total H = 1.109971e+002 - Total O = 5.540110e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.661e-006 1.575e-006 -5.780 -5.803 -0.023 (0) - H3O+ 6.648e-009 6.328e-009 -8.177 -8.199 -0.021 (0) - H2O 5.556e+001 9.977e-001 1.745 -0.001 0.000 18.07 -C(-4) 2.841e-027 - CH4 2.839e-027 2.841e-027 -26.547 -26.547 0.000 (0) - CH3D 1.769e-030 1.770e-030 -29.752 -29.752 0.000 (0) -C(4) 1.984e-003 - HCO3- 1.916e-003 1.817e-003 -2.718 -2.741 -0.023 (0) - CO2 2.597e-005 2.598e-005 -4.586 -4.585 0.000 (0) - CO3-2 1.661e-005 1.344e-005 -4.780 -4.872 -0.092 (0) - CaHCO3+ 5.917e-006 5.618e-006 -5.228 -5.250 -0.023 (0) - CaCO3 5.466e-006 5.469e-006 -5.262 -5.262 0.000 (0) - HCO[18O]O- 3.842e-006 3.644e-006 -5.415 -5.438 -0.023 (0) - HC[18O]O2- 3.842e-006 3.644e-006 -5.415 -5.438 -0.023 (0) - HCO2[18O]- 3.842e-006 3.644e-006 -5.415 -5.438 -0.023 (0) - NaHCO3 1.340e-006 1.341e-006 -5.873 -5.873 0.000 (0) - NaCO3- 3.463e-007 3.284e-007 -6.461 -6.484 -0.023 (0) - DCO3- 2.985e-007 2.831e-007 -6.525 -6.548 -0.023 (0) - CO[18O] 1.085e-007 1.086e-007 -6.964 -6.964 0.000 (0) - CO2[18O]-2 9.993e-008 8.086e-008 -7.000 -7.092 -0.092 (0) - CaCO2[18O] 3.288e-008 3.290e-008 -7.483 -7.483 0.000 (0) - CaHCO2[18O]+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 (0) - CaHC[18O]O2+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 (0) - CaHCO[18O]O+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 (0) - HCO[18O]2- 7.705e-009 7.307e-009 -8.113 -8.136 -0.023 (0) - HC[18O]2O- 7.705e-009 7.307e-009 -8.113 -8.136 -0.023 (0) - HC[18O]O[18O]- 7.705e-009 7.307e-009 -8.113 -8.136 -0.023 (0) - NaHC[18O]O2 2.687e-009 2.689e-009 -8.571 -8.570 0.000 (0) - NaHCO2[18O] 2.687e-009 2.689e-009 -8.571 -8.570 0.000 (0) - NaHCO[18O]O 2.687e-009 2.689e-009 -8.571 -8.570 0.000 (0) - NaCO2[18O]- 2.083e-009 1.976e-009 -8.681 -8.704 -0.023 (0) -Ca 3.098e-004 - Ca+2 2.982e-004 2.422e-004 -3.525 -3.616 -0.090 (0) - CaHCO3+ 5.917e-006 5.618e-006 -5.228 -5.250 -0.023 (0) - CaCO3 5.466e-006 5.469e-006 -5.262 -5.262 0.000 (0) - CaH[13C]O3+ 6.616e-008 6.281e-008 -7.179 -7.202 -0.023 (0) - Ca[13C]O3 6.104e-008 6.107e-008 -7.214 -7.214 0.000 (0) - CaCO2[18O] 3.288e-008 3.290e-008 -7.483 -7.483 0.000 (0) - CaHCO2[18O]+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 (0) - CaHC[18O]O2+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 (0) - CaHCO[18O]O+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 (0) - CaDCO3+ 9.216e-010 8.750e-010 -9.035 -9.058 -0.023 (0) - Ca[13C]O2[18O] 3.672e-010 3.674e-010 -9.435 -9.435 0.000 (0) -D(0) 5.688e-019 - HD 5.687e-019 5.690e-019 -18.245 -18.245 0.000 (0) - D2 4.429e-023 4.431e-023 -22.354 -22.353 0.000 (0) -D(1) 1.734e-002 - HDO 1.731e-002 3.108e-004 -1.762 -3.507 -1.746 (0) - HD[18O] 3.470e-005 6.233e-007 -4.460 -6.205 -1.746 (0) - D2O 1.348e-006 2.421e-008 -5.870 -7.616 -1.746 (0) - DCO3- 2.985e-007 2.831e-007 -6.525 -6.548 -0.023 (0) -H(0) 3.652e-015 - H2 1.826e-015 1.827e-015 -14.739 -14.738 0.000 (0) - HD 5.687e-019 5.690e-019 -18.245 -18.245 0.000 (0) -Na 1.385e-003 - Na+ 1.383e-003 1.312e-003 -2.859 -2.882 -0.023 (0) - NaHCO3 1.340e-006 1.341e-006 -5.873 -5.873 0.000 (0) - NaCO3- 3.463e-007 3.284e-007 -6.461 -6.484 -0.023 (0) - NaH[13C]O3 1.499e-008 1.499e-008 -7.824 -7.824 0.000 (0) - Na[13C]O3- 3.866e-009 3.667e-009 -8.413 -8.436 -0.023 (0) - NaHCO2[18O] 2.687e-009 2.689e-009 -8.571 -8.570 0.000 (0) - NaHCO[18O]O 2.687e-009 2.689e-009 -8.571 -8.570 0.000 (0) - NaHC[18O]O2 2.687e-009 2.689e-009 -8.571 -8.570 0.000 (0) - NaCO2[18O]- 2.083e-009 1.976e-009 -8.681 -8.704 -0.023 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -62.905 -62.905 0.000 (0) - O[18O] 0.000e+000 0.000e+000 -65.302 -65.302 0.000 (0) -[13C](-4) 3.149e-029 - [13C]H4 3.147e-029 3.149e-029 -28.502 -28.502 0.000 (0) - [13C]H3D 1.961e-032 1.962e-032 -31.708 -31.707 0.000 (0) -[13C](4) 2.218e-005 - H[13C]O3- 2.143e-005 2.032e-005 -4.669 -4.692 -0.023 (0) - [13C]O2 2.878e-007 2.880e-007 -6.541 -6.541 0.000 (0) - [13C]O3-2 1.855e-007 1.501e-007 -6.732 -6.824 -0.092 (0) - CaH[13C]O3+ 6.616e-008 6.281e-008 -7.179 -7.202 -0.023 (0) - Ca[13C]O3 6.104e-008 6.107e-008 -7.214 -7.214 0.000 (0) - H[13C]O2[18O]- 4.296e-008 4.075e-008 -7.367 -7.390 -0.023 (0) - H[13C][18O]O2- 4.296e-008 4.075e-008 -7.367 -7.390 -0.023 (0) - H[13C]O[18O]O- 4.296e-008 4.075e-008 -7.367 -7.390 -0.023 (0) - NaH[13C]O3 1.499e-008 1.499e-008 -7.824 -7.824 0.000 (0) - Na[13C]O3- 3.866e-009 3.667e-009 -8.413 -8.436 -0.023 (0) - D[13C]O3- 3.337e-009 3.165e-009 -8.477 -8.500 -0.023 (0) - [13C]O[18O] 1.203e-009 1.204e-009 -8.920 -8.920 0.000 (0) - [13C]O2[18O]-2 1.116e-009 9.028e-010 -8.952 -9.044 -0.092 (0) - Ca[13C]O2[18O] 3.672e-010 3.674e-010 -9.435 -9.435 0.000 (0) - CaH[13C][18O]O2+ 1.327e-010 1.260e-010 -9.877 -9.900 -0.023 (0) - CaH[13C]O[18O]O+ 1.327e-010 1.260e-010 -9.877 -9.900 -0.023 (0) - CaH[13C]O2[18O]+ 1.327e-010 1.260e-010 -9.877 -9.900 -0.023 (0) - H[13C][18O]2O- 8.615e-011 8.171e-011 -10.065 -10.088 -0.023 (0) - H[13C][18O]O[18O]- 8.615e-011 8.171e-011 -10.065 -10.088 -0.023 (0) - H[13C]O[18O]2- 8.615e-011 8.171e-011 -10.065 -10.088 -0.023 (0) - NaH[13C]O2[18O] 3.005e-011 3.007e-011 -10.522 -10.522 0.000 (0) - NaH[13C]O[18O]O 3.005e-011 3.007e-011 -10.522 -10.522 0.000 (0) - NaH[13C][18O]O2 3.005e-011 3.007e-011 -10.522 -10.522 0.000 (0) - Na[13C]O2[18O]- 2.326e-011 2.206e-011 -10.633 -10.656 -0.023 (0) -[18O](-2) 1.114e-001 - H2[18O] 1.114e-001 2.001e-003 -0.953 -2.699 -1.746 (0) - HD[18O] 3.470e-005 6.233e-007 -4.460 -6.205 -1.746 (0) - HCO2[18O]- 3.842e-006 3.644e-006 -5.415 -5.438 -0.023 (0) - HC[18O]O2- 3.842e-006 3.644e-006 -5.415 -5.438 -0.023 (0) - HCO[18O]O- 3.842e-006 3.644e-006 -5.415 -5.438 -0.023 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -65.302 -65.302 0.000 (0) - [18O]2 0.000e+000 0.000e+000 -68.301 -68.301 0.000 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -10.43 -11.94 -1.50 [13C][18O]2 - [13C]D4(g) -40.87 -43.73 -2.86 [13C]D4 - [13C]H2D2(g) -32.48 -36.12 -3.64 [13C]H2D2 - [13C]H3D(g) -28.85 -32.31 -3.46 [13C]H3D - [13C]H4(g) -25.64 -28.50 -2.86 [13C]H4 - [13C]HD3(g) -36.46 -39.92 -3.46 [13C]HD3 - [13C]O2(g) -5.07 -6.54 -1.47 [13C]O2 - [13C]O[18O](g) -7.45 -9.24 -1.79 [13C]O[18O] - [18O]2(g) -66.01 -68.30 -2.29 [18O]2 - C[18O]2(g) -8.48 -9.98 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.01 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 - CaC[18O]3(s) -8.06 0.10 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.50 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.90 2.80 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CD4(g) -38.92 -41.78 -2.86 CD4 - CH2D2(g) -30.52 -34.16 -3.64 CH2D2 - CH3D(g) -26.89 -30.35 -3.46 CH3D - CH4(g) -23.69 -26.55 -2.86 CH4 - CHD3(g) -34.51 -37.97 -3.46 CHD3 - CO2(g) -3.12 -4.59 -1.47 CO2 - CO[18O](g) -5.50 -7.28 -1.79 CO[18O] - D2(g) -19.20 -22.35 -3.15 D2 - D2[18O](g) -11.89 -10.31 1.58 D2[18O] - D2O(g) -9.19 -7.62 1.58 D2O - H2(g) -11.59 -14.74 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - HD(g) -15.09 -18.55 -3.45 HD - HD[18O](g) -7.75 -6.51 1.25 HD[18O] - HDO(g) -5.05 -3.81 1.24 HDO - O2(g) -60.01 -62.91 -2.89 O2 - O[18O](g) -62.71 -65.60 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 4. ------------------------------------- - -------------------------------- -End of Run after 1.081 Seconds. -------------------------------- - diff --git a/examples_pc/ex20b.out b/examples_pc/ex20b.out deleted file mode 100644 index 07654795..00000000 --- a/examples_pc/ex20b.out +++ /dev/null @@ -1,53202 +0,0 @@ - Input file: ..\examples\ex20b - Output file: ex20b.out -Database file: ..\database\iso.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - SOLUTION_MASTER_SPECIES - ISOTOPES - ISOTOPE_RATIOS - ISOTOPE_ALPHAS - NAMED_EXPRESSIONS - CALCULATE_VALUES - CALCULATE_VALUES - SOLUTION_SPECIES - PHASES ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 20B.--Isotope evolution. - PRINT - censor_species 1e-006 - KNOBS - diagonal_scale - step_size 10 - pe_step_size 5 - SOLID_SOLUTION 1 With [14C] - Calcite - component Calcite 0 - component CaCO2[18O](s) 0 - component CaCO[18O]2(s) 0 - component CaC[18O]3(s) 0 - component Ca[13C]O3(s) 0 - component Ca[13C]O2[18O](s) 0 - component Ca[13C]O[18O]2(s) 0 - component Ca[13C][18O]3(s) 0 - component Ca[14C]O3(s) 0 - component Ca[14C]O2[18O](s) 0 - component Ca[14C]O[18O]2(s) 0 - component Ca[14C][18O]3(s) 0 - END ------ -TITLE ------ - - Example 20B.--Isotope evolution. - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - REACTION 1 - Calcite 9.8283e-001 - Ca[13C]O3(s) 1.1011e-002 - CaCO2[18O](s) 6.0825e-003 - Ca[13C]O2[18O](s) 6.8147e-005 - CaCO[18O]2(s) 1.2548e-005 - Ca[13C]O[18O]2(s) 1.4058e-007 - CaC[18O]3(s) 8.6284e-009 - Ca[13C][18O]3(s) 9.6671e-011 - 0.0005 mole - END ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - - USER_PRINT - 10 PRINT "Calcite added: ", GET(0) * RXN - USER_GRAPH 1 Example 20 - -headings Open--Dissolved Open--Calcite - -chart_title "Oxygen-18" - -axis_titles "Marine calcite reacted, in moles" "Permil" - -axis_scale x_axis 0 0.05 a a - -axis_scale y_axis -10 30 a a - -start - 10 PUT(GET(0) + 1, 0) - 20 PLOT_XY RXN*GET(0),ISO("R(18O)"), color=Red, line_w=2, symbol=None - 30 PLOT_XY RXN*GET(0),ISO("R(18O)_Calcite"), color=Green, line_w=2, symbol=None - -end - END ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 4. ------------------------------------- - - USER_GRAPH 2 Example 20 - -headings Open--Dissolved Open-Calcite - -chart_title "Carbon-13" - -axis_titles "Marine calcite reacted, in moles" "Permil" - -axis_scale x_axis 0 0.05 a a - -axis_scale y_axis -25 5.0 a a - -plot_tsv ex20-c13.tsv - -start - 10 PLOT_XY RXN*GET(0),ISO("R(13C)"), color=Red, line_w=2, symbol=None - 20 PLOT_XY RXN*GET(0),ISO("R(13C)_Calcite"), color=Green, line_w=2, symbol=None - -end - END ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 5. ------------------------------------- - - USER_GRAPH 3 Example 20 - -headings Open--Dissolved Open--Calcite - -chart_title "Carbon-14" - -axis_titles "Marine calcite reacted, in moles" "Percent modern carbon" - -axis_scale x_axis 0 0.05 a a - -axis_scale y_axis 0 100 a a - -plot_tsv ex20-c14.tsv - -start - 10 PLOT_XY RXN*GET(0),ISO("R(14C)"), color=Red, line_w=2, symbol=None - 20 PLOT_XY RXN*GET(0),ISO("R(14C)_Calcite"), color=Green, line_w=2, symbol=None - -end - END ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 6. ------------------------------------- - - SOLUTION 1 - pH 5 charge - pe 10 - C 2 CO2(g) -1.0 - [13C] -25 # permil - [14C] 100 # pmc - [18O] -5 # permil - SELECTED_OUTPUT - reset false - file ex20_open - USER_PUNCH - start - 10 FOR i = 1 to 100 - 20 PUNCH EOL$ + "USE solution 1" - 30 PUNCH EOL$ + "USE solid_solution 1" - 40 PUNCH EOL$ + "USE reaction 1" - 50 PUNCH EOL$ + "SAVE solution 1" - 60 PUNCH EOL$ + "END" - 70 NEXT i - end - END -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. - -WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH. - -----------------------------------User print----------------------------------- - -Calcite added: 0 - ------------------------------------Isotopes------------------------------------ - - Isotope Molality Moles Ratio Units - - C 3.40658e-003 3.40658e-003 - [13C] 3.71341e-005 3.71341e-005 -2.50000e+001 permil - [14C] 4.04942e-015 4.04942e-015 1.00000e+002 pmc - - O 5.54026e+001 5.54026e+001 - [18O] 1.10538e-001 1.10538e-001 -5.00000e+000 permil - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 3.444e-003 3.444e-003 Equilibrium with CO2(g) - -----------------------------Description of solution---------------------------- - - pH = 4.410 Charge balance - pe = 10.000 - Activity of water = 1.000 - Ionic strength = 3.919e-005 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.366e-018 - Total CO2 (mol/kg) = 3.444e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.366e-018 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 - Total H = 1.110126e+002 - Total O = 5.540264e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 3.919e-005 3.891e-005 -4.407 -4.410 -0.003 (0) - OH- 2.592e-010 2.573e-010 -9.586 -9.590 -0.003 (0) - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -93.357 -93.357 0.000 (0) -C(4) 3.444e-003 - CO2 3.405e-003 3.405e-003 -2.468 -2.468 0.000 (0) - HCO3- 3.919e-005 3.890e-005 -4.407 -4.410 -0.003 (0) -H(0) 2.144e-032 - H2 1.072e-032 1.072e-032 -31.970 -31.970 0.000 (0) -O(0) 7.256e-029 - O2 3.628e-029 3.628e-029 -28.440 -28.440 0.000 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - CH4(g) -90.50 -93.36 -2.86 CH4 - CO2(g) -1.00 -2.47 -1.47 CO2 - H2(g) -28.82 -31.97 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -25.55 -28.44 -2.89 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 7. ------------------------------------- - - PRINT - selected_output false - END ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 8. ------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 0.00e+000 - Calcite 0.00e+000 0.00e+000 0.00e+000 - CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9991 permil - R(13C) 1.09391e-002 -21.569 permil - R(14C) 1.03804e-012 88.277 pmc - R(18O) H2O(l) 1.99517e-003 -5.0035 permil - R(18O) OH- 1.92120e-003 -41.89 permil - R(18O) H3O+ 2.04130e-003 18.004 permil - R(13C) CO2(aq) 1.09149e-002 -23.725 permil - R(14C) CO2(aq) 1.03345e-012 87.887 pmc - R(18O) CO2(aq) 2.07913e-003 36.87 permil - R(18O) HCO3- 1.99517e-003 -5.0035 permil - R(13C) HCO3- 1.10099e-002 -15.232 permil - R(14C) HCO3- 1.05151e-012 89.423 pmc - R(18O) CO3-2 1.99517e-003 -5.0035 permil - R(13C) CO3-2 1.09941e-002 -16.645 permil - R(14C) CO3-2 1.04849e-012 89.166 pmc - R(13C) CH4(aq) 1.09149e-002 -23.725 permil - R(14C) CH4(aq) 1.03345e-012 87.887 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 3.1086e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 1.9633e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 3.1086e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 9.3259e-012 0 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 3.912e-003 3.901e-003 - Ca 5.014e-004 5.000e-004 - [13C] 4.280e-005 4.267e-005 - [14C] 4.061e-015 4.049e-015 - [18O] 1.109e-001 1.105e-001 - -----------------------------Description of solution---------------------------- - - pH = 5.863 Charge balance - pe = 0.245 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 1.495e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 1.003e-003 - Total CO2 (mol/kg) = 3.912e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.462e-016 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.110126e+002 - Total O = 5.540414e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.426e-006 1.369e-006 -5.846 -5.863 -0.018 (0) - OH- 7.606e-009 7.282e-009 -8.119 -8.138 -0.019 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 9.958e-028 - CH4 9.958e-028 9.961e-028 -27.002 -27.002 0.000 (0) -C(4) 3.912e-003 - CO2 2.907e-003 2.908e-003 -2.537 -2.536 0.000 (0) - HCO3- 9.821e-004 9.406e-004 -3.008 -3.027 -0.019 (0) - CO[18O] 1.209e-005 1.209e-005 -4.918 -4.918 0.000 (0) - CaHCO3+ 5.241e-006 5.023e-006 -5.281 -5.299 -0.018 (0) - HC[18O]O2- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) - HCO[18O]O- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) - HCO2[18O]- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) - CO3-2 3.822e-008 3.216e-008 -7.418 -7.493 -0.075 (0) - CaCO3 2.260e-008 2.261e-008 -7.646 -7.646 0.000 (0) - C[18O]2 1.257e-008 1.257e-008 -7.901 -7.901 0.000 (0) - CaHCO2[18O]+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) - CaHC[18O]O2+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) - CaHCO[18O]O+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) -Ca 5.014e-004 - Ca+2 4.961e-004 4.184e-004 -3.304 -3.378 -0.074 (0) - CaHCO3+ 5.241e-006 5.023e-006 -5.281 -5.299 -0.018 (0) - CaH[13C]O3+ 5.770e-008 5.530e-008 -7.239 -7.257 -0.018 (0) - CaCO3 2.260e-008 2.261e-008 -7.646 -7.646 0.000 (0) - CaHCO2[18O]+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) - CaHC[18O]O2+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) - CaHCO[18O]O+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) -H(0) 8.641e-016 - H2 4.321e-016 4.322e-016 -15.364 -15.364 0.000 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -61.653 -61.653 0.000 (0) - O[18O] 0.000e+000 0.000e+000 -64.052 -64.052 0.000 (0) -[13C](-4) 1.087e-029 - [13C]H4 1.087e-029 1.087e-029 -28.964 -28.964 0.000 (0) -[13C](4) 4.280e-005 - [13C]O2 3.173e-005 3.174e-005 -4.499 -4.498 0.000 (0) - H[13C]O3- 1.081e-005 1.036e-005 -4.966 -4.985 -0.019 (0) - [13C]O[18O] 1.319e-007 1.320e-007 -6.880 -6.879 0.000 (0) - CaH[13C]O3+ 5.770e-008 5.530e-008 -7.239 -7.257 -0.018 (0) - H[13C]O[18O]O- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 (0) - H[13C]O2[18O]- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 (0) - H[13C][18O]O2- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 (0) - [13C]O3-2 4.202e-010 3.535e-010 -9.377 -9.452 -0.075 (0) - Ca[13C]O3 2.484e-010 2.485e-010 -9.605 -9.605 0.000 (0) - [13C][18O]2 1.372e-010 1.372e-010 -9.863 -9.863 0.000 (0) - CaH[13C]O2[18O]+ 1.151e-010 1.103e-010 -9.939 -9.957 -0.018 (0) - CaH[13C]O[18O]O+ 1.151e-010 1.103e-010 -9.939 -9.957 -0.018 (0) - CaH[13C][18O]O2+ 1.151e-010 1.103e-010 -9.939 -9.957 -0.018 (0) - H[13C][18O]2O- 4.304e-011 4.122e-011 -10.366 -10.385 -0.019 (0) - H[13C][18O]O[18O]- 4.304e-011 4.122e-011 -10.366 -10.385 -0.019 (0) - H[13C]O[18O]2- 4.304e-011 4.122e-011 -10.366 -10.385 -0.019 (0) -[14C](-4) 1.029e-039 - [14C]H4 1.029e-039 1.029e-039 -38.988 -38.987 0.000 (0) -[14C](4) 4.061e-015 - [14C]O2 3.004e-015 3.005e-015 -14.522 -14.522 0.000 (0) - H[14C]O3- 1.033e-015 9.890e-016 -14.986 -15.005 -0.019 (0) - [14C]O[18O] 1.249e-017 1.250e-017 -16.903 -16.903 0.000 (0) - CaH[14C]O3+ 5.511e-018 5.281e-018 -17.259 -17.277 -0.018 (0) - H[14C][18O]O2- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 (0) - H[14C]O[18O]O- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 (0) - H[14C]O2[18O]- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 (0) - [14C]O3-2 4.008e-020 3.372e-020 -19.397 -19.472 -0.075 (0) - Ca[14C]O3 2.369e-020 2.370e-020 -19.625 -19.625 0.000 (0) - [14C][18O]2 1.299e-020 1.299e-020 -19.887 -19.886 0.000 (0) - CaH[14C]O2[18O]+ 1.099e-020 1.054e-020 -19.959 -19.977 -0.018 (0) - CaH[14C][18O]O2+ 1.099e-020 1.054e-020 -19.959 -19.977 -0.018 (0) - CaH[14C]O[18O]O+ 1.099e-020 1.054e-020 -19.959 -19.977 -0.018 (0) - H[14C]O[18O]2- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 (0) - H[14C][18O]O[18O]- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 (0) - H[14C][18O]2O- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - CO[18O] 1.209e-005 1.209e-005 -4.918 -4.918 0.000 (0) - HCO[18O]O- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) - HCO2[18O]- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) - HC[18O]O2- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) - [13C]O[18O] 1.319e-007 1.320e-007 -6.880 -6.879 0.000 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -64.052 -64.052 0.000 (0) - [18O]2 0.000e+000 0.000e+000 -67.053 -67.053 0.000 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.40 -9.90 -1.50 [13C][18O]2 - [13C]H4(g) -26.10 -28.96 -2.86 [13C]H4 - [13C]O2(g) -3.03 -4.50 -1.47 [13C]O2 - [13C]O[18O](g) -5.41 -7.20 -1.79 [13C]O[18O] - [14C][18O]2(g) -18.42 -19.92 -1.50 [14C][18O]2 - [14C]H4(g) -36.13 -38.99 -2.86 [14C]H4 - [14C]O2(g) -13.05 -14.52 -1.47 [14C]O2 - [14C]O[18O](g) -15.44 -17.22 -1.79 [14C]O[18O] - [18O]2(g) -64.76 -67.05 -2.29 [18O]2 - C[18O]2(g) -6.43 -7.94 -1.50 C[18O]2 - Ca[13C][18O]3(s) -12.41 -4.25 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -6.56 1.15 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -4.35 3.85 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -9.25 -1.55 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.43 -14.28 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.58 -8.88 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.37 -6.18 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.27 -11.58 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -10.45 -2.29 8.16 CaC[18O]3 - CaCO2[18O](s) -4.60 3.11 7.71 CaCO2[18O] - CaCO[18O]2(s) -7.29 0.41 7.70 CaCO[18O]2 - Calcite -2.39 -10.87 -8.48 CaCO3 - CH4(g) -24.14 -27.00 -2.86 CH4 - CO2(g) -1.07 -2.54 -1.47 CO2 - CO[18O](g) -3.45 -5.24 -1.79 CO[18O] - H2(g) -12.21 -15.36 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -58.76 -61.65 -2.89 O2 - O[18O](g) -61.46 -64.35 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 9. ------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 8. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.0000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 0.00e+000 - Calcite 0.00e+000 0.00e+000 0.00e+000 - CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9982 permil - R(13C) 1.09688e-002 -18.909 permil - R(14C) 9.21264e-013 78.346 pmc - R(18O) H2O(l) 1.99517e-003 -5.0019 permil - R(18O) OH- 1.92120e-003 -41.889 permil - R(18O) H3O+ 2.04131e-003 18.006 permil - R(18O) O2(aq) 1.99517e-003 -5.0019 permil - R(13C) CO2(aq) 1.09260e-002 -22.736 permil - R(14C) CO2(aq) 9.14074e-013 77.735 pmc - R(18O) CO2(aq) 2.07914e-003 36.872 permil - R(18O) HCO3- 1.99517e-003 -5.0019 permil - R(13C) HCO3- 1.10211e-002 -14.234 permil - R(14C) HCO3- 9.30048e-013 79.093 pmc - R(18O) CO3-2 1.99517e-003 -5.0019 permil - R(13C) CO3-2 1.10052e-002 -15.648 permil - R(14C) CO3-2 9.27381e-013 78.866 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2402e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.4409e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -2.0765e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 4.408e-003 4.396e-003 - Ca 1.003e-003 1.000e-003 - [13C] 4.835e-005 4.821e-005 - [14C] 4.061e-015 4.049e-015 - [18O] 1.109e-001 1.105e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.235 Charge balance - pe = 11.683 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 2.970e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 2.006e-003 - Total CO2 (mol/kg) = 4.408e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.408e-016 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.110126e+002 - Total O = 5.540564e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 6.146e-007 5.816e-007 -6.211 -6.235 -0.024 (0) - OH- 1.821e-008 1.714e-008 -7.740 -7.766 -0.026 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -121.566 -121.565 0.000 (0) -C(4) 4.408e-003 - CO2 2.414e-003 2.416e-003 -2.617 -2.617 0.000 (0) - HCO3- 1.953e-003 1.840e-003 -2.709 -2.735 -0.026 (0) - CaHCO3+ 1.936e-005 1.827e-005 -4.713 -4.738 -0.025 (0) - CO[18O] 1.004e-005 1.005e-005 -4.998 -4.998 0.000 (0) - HCO[18O]O- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) - HCO2[18O]- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) - HC[18O]O2- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) - CaCO3 1.934e-007 1.935e-007 -6.714 -6.713 0.000 (0) - CO3-2 1.880e-007 1.481e-007 -6.726 -6.830 -0.104 (0) - CaHCO2[18O]+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) - CaHC[18O]O2+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) - CaHCO[18O]O+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) - C[18O]2 1.044e-008 1.044e-008 -7.981 -7.981 0.000 (0) - HCO[18O]2- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 (0) - HC[18O]O[18O]- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 (0) - HC[18O]2O- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 (0) -Ca 1.003e-003 - Ca+2 9.830e-004 7.781e-004 -3.007 -3.109 -0.102 (0) - CaHCO3+ 1.936e-005 1.827e-005 -4.713 -4.738 -0.025 (0) - CaH[13C]O3+ 2.134e-007 2.013e-007 -6.671 -6.696 -0.025 (0) - CaCO3 1.934e-007 1.935e-007 -6.714 -6.713 0.000 (0) - CaHCO2[18O]+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) - CaHC[18O]O2+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) - CaHCO[18O]O+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) - Ca[13C]O3 2.128e-009 2.130e-009 -8.672 -8.672 0.000 (0) - CaCO2[18O] 1.158e-009 1.158e-009 -8.936 -8.936 0.000 (0) -H(0) 2.068e-039 - H2 1.034e-039 1.035e-039 -38.985 -38.985 0.000 (0) -O(0) 7.779e-015 - O2 3.874e-015 3.877e-015 -14.412 -14.412 0.000 (0) - O[18O] 1.546e-017 1.547e-017 -16.811 -16.811 0.000 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -123.527 -123.527 0.000 (0) -[13C](4) 4.835e-005 - [13C]O2 2.638e-005 2.639e-005 -4.579 -4.578 0.000 (0) - H[13C]O3- 2.152e-005 2.027e-005 -4.667 -4.693 -0.026 (0) - CaH[13C]O3+ 2.134e-007 2.013e-007 -6.671 -6.696 -0.025 (0) - [13C]O[18O] 1.097e-007 1.098e-007 -6.960 -6.960 0.000 (0) - H[13C]O2[18O]- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 (0) - H[13C][18O]O2- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 (0) - H[13C]O[18O]O- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 (0) - Ca[13C]O3 2.128e-009 2.130e-009 -8.672 -8.672 0.000 (0) - [13C]O3-2 2.069e-009 1.629e-009 -8.684 -8.788 -0.104 (0) - CaH[13C]O2[18O]+ 4.258e-010 4.016e-010 -9.371 -9.396 -0.025 (0) - CaH[13C]O[18O]O+ 4.258e-010 4.016e-010 -9.371 -9.396 -0.025 (0) - CaH[13C][18O]O2+ 4.258e-010 4.016e-010 -9.371 -9.396 -0.025 (0) - [13C][18O]2 1.140e-010 1.141e-010 -9.943 -9.943 0.000 (0) - H[13C][18O]2O- 8.566e-011 8.070e-011 -10.067 -10.093 -0.026 (0) - H[13C][18O]O[18O]- 8.566e-011 8.070e-011 -10.067 -10.093 -0.026 (0) - H[13C]O[18O]2- 8.566e-011 8.070e-011 -10.067 -10.093 -0.026 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -133.605 -133.604 0.000 (0) -[14C](4) 4.061e-015 - [14C]O2 2.207e-015 2.208e-015 -14.656 -14.656 0.000 (0) - H[14C]O3- 1.816e-015 1.711e-015 -14.741 -14.767 -0.026 (0) - CaH[14C]O3+ 1.801e-017 1.699e-017 -16.745 -16.770 -0.025 (0) - [14C]O[18O] 9.176e-018 9.182e-018 -17.037 -17.037 0.000 (0) - H[14C]O[18O]O- 3.623e-018 3.413e-018 -17.441 -17.467 -0.026 (0) - H[14C]O2[18O]- 3.623e-018 3.413e-018 -17.441 -17.467 -0.026 (0) - H[14C][18O]O2- 3.623e-018 3.413e-018 -17.441 -17.467 -0.026 (0) - Ca[14C]O3 1.794e-019 1.795e-019 -18.746 -18.746 0.000 (0) - [14C]O3-2 1.743e-019 1.373e-019 -18.759 -18.862 -0.104 (0) - CaH[14C]O[18O]O+ 3.593e-020 3.389e-020 -19.445 -19.470 -0.025 (0) - CaH[14C]O2[18O]+ 3.593e-020 3.389e-020 -19.445 -19.470 -0.025 (0) - CaH[14C][18O]O2+ 3.593e-020 3.389e-020 -19.445 -19.470 -0.025 (0) - [14C][18O]2 9.539e-021 9.545e-021 -20.021 -20.020 0.000 (0) - H[14C][18O]O[18O]- 7.229e-021 6.810e-021 -20.141 -20.167 -0.026 (0) - H[14C][18O]2O- 7.229e-021 6.810e-021 -20.141 -20.167 -0.026 (0) - H[14C]O[18O]2- 7.229e-021 6.810e-021 -20.141 -20.167 -0.026 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - CO[18O] 1.004e-005 1.005e-005 -4.998 -4.998 0.000 (0) - HCO2[18O]- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) - HC[18O]O2- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) - HCO[18O]O- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) -[18O](0) 1.549e-017 - O[18O] 1.546e-017 1.547e-017 -16.811 -16.811 0.000 (0) - [18O]2 1.542e-020 1.543e-020 -19.812 -19.812 0.000 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.48 -9.98 -1.50 [13C][18O]2 - [13C]H4(g) -120.67 -123.53 -2.86 [13C]H4 - [13C]O2(g) -3.11 -4.58 -1.47 [13C]O2 - [13C]O[18O](g) -5.49 -7.28 -1.79 [13C]O[18O] - [14C][18O]2(g) -18.55 -20.06 -1.50 [14C][18O]2 - [14C]H4(g) -130.74 -133.60 -2.86 [14C]H4 - [14C]O2(g) -13.19 -14.66 -1.47 [14C]O2 - [14C]O[18O](g) -15.57 -17.36 -1.79 [14C]O[18O] - [18O]2(g) -17.52 -19.81 -2.29 [18O]2 - C[18O]2(g) -6.51 -8.02 -1.50 C[18O]2 - Ca[13C][18O]3(s) -11.48 -3.32 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -5.63 2.08 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -3.42 4.78 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -8.31 -0.62 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.55 -13.40 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.70 -8.00 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.49 -5.30 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.39 -10.70 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -9.52 -1.36 8.16 CaC[18O]3 - CaCO2[18O](s) -3.67 4.04 7.71 CaCO2[18O] - CaCO[18O]2(s) -6.36 1.34 7.70 CaCO[18O]2 - Calcite -1.46 -9.94 -8.48 CaCO3 - CH4(g) -118.71 -121.57 -2.86 CH4 - CO2(g) -1.15 -2.62 -1.47 CO2 - CO[18O](g) -3.53 -5.32 -1.79 CO[18O] - H2(g) -35.84 -38.99 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.52 -14.41 -2.89 O2 - O[18O](g) -14.22 -17.11 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 10. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 9. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.5000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 0.00e+000 - Calcite 0.00e+000 0.00e+000 0.00e+000 - CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9973 permil - R(13C) 1.09925e-002 -16.788 permil - R(14C) 8.28108e-013 70.424 pmc - R(18O) H2O(l) 1.99517e-003 -5.0002 permil - R(18O) OH- 1.92121e-003 -41.887 permil - R(18O) H3O+ 2.04131e-003 18.007 permil - R(18O) O2(aq) 1.99517e-003 -5.0002 permil - R(13C) CO2(aq) 1.09348e-002 -21.949 permil - R(14C) CO2(aq) 8.19422e-013 69.685 pmc - R(18O) CO2(aq) 2.07914e-003 36.873 permil - R(18O) HCO3- 1.99517e-003 -5.0002 permil - R(13C) HCO3- 1.10299e-002 -13.44 permil - R(14C) HCO3- 8.33742e-013 70.903 pmc - R(18O) CO3-2 1.99517e-003 -5.0002 permil - R(13C) CO3-2 1.10141e-002 -14.856 permil - R(14C) CO3-2 8.31350e-013 70.7 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2421e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -2.095e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 4.904e-003 4.890e-003 - Ca 1.504e-003 1.500e-003 - [13C] 5.391e-005 5.375e-005 - [14C] 4.061e-015 4.049e-015 - [18O] 1.109e-001 1.105e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.503 Charge balance - pe = 11.488 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 4.428e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 3.009e-003 - Total CO2 (mol/kg) = 4.904e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.496e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 - Total H = 1.110126e+002 - Total O = 5.540714e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 3.351e-007 3.139e-007 -6.475 -6.503 -0.028 (0) - OH- 3.415e-008 3.176e-008 -7.467 -7.498 -0.032 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -122.246 -122.246 0.000 (0) -C(4) 4.904e-003 - HCO3- 2.915e-003 2.713e-003 -2.535 -2.567 -0.031 (0) - CO2 1.921e-003 1.923e-003 -2.716 -2.716 0.000 (0) - CaHCO3+ 4.102e-005 3.825e-005 -4.387 -4.417 -0.030 (0) - CO[18O] 7.989e-006 7.997e-006 -5.097 -5.097 0.000 (0) - HCO2[18O]- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) - HC[18O]O2- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) - HCO[18O]O- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) - CaCO3 7.501e-007 7.509e-007 -6.125 -6.124 0.000 (0) - CO3-2 5.390e-007 4.046e-007 -6.268 -6.393 -0.125 (0) - CaHCO2[18O]+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) - CaHCO[18O]O+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) - CaHC[18O]O2+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) - HC[18O]2O- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 (0) - HCO[18O]2- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 (0) - HC[18O]O[18O]- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 (0) - C[18O]2 8.305e-009 8.314e-009 -8.081 -8.080 0.000 (0) -Ca 1.504e-003 - Ca+2 1.462e-003 1.105e-003 -2.835 -2.957 -0.122 (0) - CaHCO3+ 4.102e-005 3.825e-005 -4.387 -4.417 -0.030 (0) - CaCO3 7.501e-007 7.509e-007 -6.125 -6.124 0.000 (0) - CaH[13C]O3+ 4.525e-007 4.219e-007 -6.344 -6.375 -0.030 (0) - CaHCO2[18O]+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) - CaHC[18O]O2+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) - CaHCO[18O]O+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) - Ca[13C]O3 8.262e-009 8.270e-009 -8.083 -8.082 0.000 (0) - CaCO2[18O] 4.490e-009 4.494e-009 -8.348 -8.347 0.000 (0) -H(0) 1.479e-039 - H2 7.397e-040 7.405e-040 -39.131 -39.131 0.000 (0) -O(0) 1.519e-014 - O2 7.565e-015 7.573e-015 -14.121 -14.121 0.000 (0) - O[18O] 3.019e-017 3.022e-017 -16.520 -16.520 0.000 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -124.208 -124.207 0.000 (0) -[13C](4) 5.391e-005 - H[13C]O3- 3.215e-005 2.993e-005 -4.493 -4.524 -0.031 (0) - [13C]O2 2.101e-005 2.103e-005 -4.678 -4.677 0.000 (0) - CaH[13C]O3+ 4.525e-007 4.219e-007 -6.344 -6.375 -0.030 (0) - [13C]O[18O] 8.736e-008 8.745e-008 -7.059 -7.058 0.000 (0) - H[13C]O2[18O]- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 (0) - H[13C][18O]O2- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 (0) - H[13C]O[18O]O- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 (0) - Ca[13C]O3 8.262e-009 8.270e-009 -8.083 -8.082 0.000 (0) - [13C]O3-2 5.937e-009 4.456e-009 -8.226 -8.351 -0.125 (0) - CaH[13C]O[18O]O+ 9.027e-010 8.418e-010 -9.044 -9.075 -0.030 (0) - CaH[13C][18O]O2+ 9.027e-010 8.418e-010 -9.044 -9.075 -0.030 (0) - CaH[13C]O2[18O]+ 9.027e-010 8.418e-010 -9.044 -9.075 -0.030 (0) - H[13C]O[18O]2- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 (0) - H[13C][18O]2O- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 (0) - H[13C][18O]O[18O]- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 (0) - [13C][18O]2 9.082e-011 9.091e-011 -10.042 -10.041 0.000 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -134.333 -134.332 0.000 (0) -[14C](4) 4.061e-015 - H[14C]O3- 2.430e-015 2.262e-015 -14.614 -14.645 -0.031 (0) - [14C]O2 1.574e-015 1.576e-015 -14.803 -14.802 0.000 (0) - CaH[14C]O3+ 3.420e-017 3.189e-017 -16.466 -16.496 -0.030 (0) - [14C]O[18O] 6.547e-018 6.553e-018 -17.184 -17.184 0.000 (0) - H[14C]O[18O]O- 4.849e-018 4.513e-018 -17.314 -17.346 -0.031 (0) - H[14C]O2[18O]- 4.849e-018 4.513e-018 -17.314 -17.346 -0.031 (0) - H[14C][18O]O2- 4.849e-018 4.513e-018 -17.314 -17.346 -0.031 (0) - Ca[14C]O3 6.236e-019 6.242e-019 -18.205 -18.205 0.000 (0) - [14C]O3-2 4.481e-019 3.364e-019 -18.349 -18.473 -0.125 (0) - CaH[14C]O2[18O]+ 6.824e-020 6.363e-020 -19.166 -19.196 -0.030 (0) - CaH[14C][18O]O2+ 6.824e-020 6.363e-020 -19.166 -19.196 -0.030 (0) - CaH[14C]O[18O]O+ 6.824e-020 6.363e-020 -19.166 -19.196 -0.030 (0) - H[14C]O[18O]2- 9.674e-021 9.005e-021 -20.014 -20.046 -0.031 (0) - H[14C][18O]O[18O]- 9.674e-021 9.005e-021 -20.014 -20.046 -0.031 (0) - H[14C][18O]2O- 9.674e-021 9.005e-021 -20.014 -20.046 -0.031 (0) - [14C][18O]2 6.806e-021 6.813e-021 -20.167 -20.167 0.000 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - CO[18O] 7.989e-006 7.997e-006 -5.097 -5.097 0.000 (0) - HC[18O]O2- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) - HCO[18O]O- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) - HCO2[18O]- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) -[18O](0) 3.025e-017 - O[18O] 3.019e-017 3.022e-017 -16.520 -16.520 0.000 (0) - [18O]2 3.012e-020 3.015e-020 -19.521 -19.521 0.000 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.57 -10.08 -1.50 [13C][18O]2 - [13C]H4(g) -121.35 -124.21 -2.86 [13C]H4 - [13C]O2(g) -3.21 -4.68 -1.47 [13C]O2 - [13C]O[18O](g) -5.59 -7.38 -1.79 [13C]O[18O] - [14C][18O]2(g) -18.70 -20.20 -1.50 [14C][18O]2 - [14C]H4(g) -131.47 -134.33 -2.86 [14C]H4 - [14C]O2(g) -13.33 -14.80 -1.47 [14C]O2 - [14C]O[18O](g) -15.72 -17.50 -1.79 [14C]O[18O] - [18O]2(g) -17.23 -19.52 -2.29 [18O]2 - C[18O]2(g) -6.61 -8.12 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.89 -2.73 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -5.04 2.67 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -2.83 5.37 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -7.72 -0.03 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.01 -12.86 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.16 -7.46 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.95 -4.76 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.93 -0.77 8.16 CaC[18O]3 - CaCO2[18O](s) -3.08 4.63 7.71 CaCO2[18O] - CaCO[18O]2(s) -5.77 1.93 7.70 CaCO[18O]2 - Calcite -0.87 -9.35 -8.48 CaCO3 - CH4(g) -119.39 -122.25 -2.86 CH4 - CO2(g) -1.25 -2.72 -1.47 CO2 - CO[18O](g) -3.63 -5.42 -1.79 CO[18O] - H2(g) -35.98 -39.13 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.23 -14.12 -2.89 O2 - O[18O](g) -13.93 -16.82 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 11. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 10. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.0000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 0.00e+000 - Calcite 0.00e+000 0.00e+000 0.00e+000 - CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9963 permil - R(13C) 1.10119e-002 -15.056 permil - R(14C) 7.52061e-013 63.957 pmc - R(18O) H2O(l) 1.99518e-003 -4.9985 permil - R(18O) OH- 1.92121e-003 -41.886 permil - R(18O) H3O+ 2.04131e-003 18.009 permil - R(18O) O2(aq) 1.99518e-003 -4.9985 permil - R(13C) CO2(aq) 1.09420e-002 -21.306 permil - R(14C) CO2(aq) 7.42536e-013 63.147 pmc - R(18O) CO2(aq) 2.07914e-003 36.875 permil - R(18O) HCO3- 1.99518e-003 -4.9985 permil - R(13C) HCO3- 1.10372e-002 -12.791 permil - R(14C) HCO3- 7.55512e-013 64.25 pmc - R(18O) CO3-2 1.99518e-003 -4.9985 permil - R(13C) CO3-2 1.10214e-002 -14.208 permil - R(14C) CO3-2 7.53345e-013 64.066 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2439e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7115e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.400e-003 5.384e-003 - Ca 2.006e-003 2.000e-003 - [13C] 5.947e-005 5.929e-005 - [14C] 4.061e-015 4.049e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.750 Charge balance - pe = 11.260 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 5.871e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.012e-003 - Total CO2 (mol/kg) = 5.400e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.025e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 - Total H = 1.110126e+002 - Total O = 5.540863e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.914e-007 1.778e-007 -6.718 -6.750 -0.032 (0) - OH- 6.090e-008 5.607e-008 -7.215 -7.251 -0.036 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -122.525 -122.525 0.001 (0) -C(4) 5.400e-003 - HCO3- 3.868e-003 3.565e-003 -2.413 -2.448 -0.035 (0) - CO2 1.430e-003 1.432e-003 -2.845 -2.844 0.001 (0) - CaHCO3+ 6.931e-005 6.403e-005 -4.159 -4.194 -0.034 (0) - HCO2[18O]- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) - HC[18O]O2- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) - HCO[18O]O- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) - CO[18O] 5.945e-006 5.953e-006 -5.226 -5.225 0.001 (0) - CaCO3 2.216e-006 2.219e-006 -5.654 -5.654 0.001 (0) - CO3-2 1.300e-006 9.385e-007 -5.886 -6.028 -0.142 (0) - CaHCO2[18O]+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) - CaHC[18O]O2+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) - CaHCO[18O]O+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) - HC[18O]2O- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 (0) - HCO[18O]2- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 (0) - HC[18O]O[18O]- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 (0) - CaCO2[18O] 1.326e-008 1.328e-008 -7.877 -7.877 0.001 (0) - CO2[18O]-2 7.783e-009 5.618e-009 -8.109 -8.250 -0.142 (0) - C[18O]2 6.180e-009 6.189e-009 -8.209 -8.208 0.001 (0) -Ca 2.006e-003 - Ca+2 1.933e-003 1.407e-003 -2.714 -2.852 -0.138 (0) - CaHCO3+ 6.931e-005 6.403e-005 -4.159 -4.194 -0.034 (0) - CaCO3 2.216e-006 2.219e-006 -5.654 -5.654 0.001 (0) - CaH[13C]O3+ 7.650e-007 7.067e-007 -6.116 -6.151 -0.034 (0) - CaHCO2[18O]+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) - CaHC[18O]O2+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) - CaHCO[18O]O+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) - Ca[13C]O3 2.442e-008 2.445e-008 -7.612 -7.612 0.001 (0) - CaCO2[18O] 1.326e-008 1.328e-008 -7.877 -7.877 0.001 (0) -H(0) 1.356e-039 - H2 6.781e-040 6.790e-040 -39.169 -39.168 0.001 (0) -O(0) 1.806e-014 - O2 8.993e-015 9.005e-015 -14.046 -14.046 0.001 (0) - O[18O] 3.589e-017 3.593e-017 -16.445 -16.444 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -124.486 -124.486 0.001 (0) -[13C](4) 5.947e-005 - H[13C]O3- 4.269e-005 3.935e-005 -4.370 -4.405 -0.035 (0) - [13C]O2 1.564e-005 1.566e-005 -4.806 -4.805 0.001 (0) - CaH[13C]O3+ 7.650e-007 7.067e-007 -6.116 -6.151 -0.034 (0) - H[13C]O2[18O]- 8.518e-008 7.851e-008 -7.070 -7.105 -0.035 (0) - H[13C][18O]O2- 8.518e-008 7.851e-008 -7.070 -7.105 -0.035 (0) - H[13C]O[18O]O- 8.518e-008 7.851e-008 -7.070 -7.105 -0.035 (0) - [13C]O[18O] 6.505e-008 6.514e-008 -7.187 -7.186 0.001 (0) - Ca[13C]O3 2.442e-008 2.445e-008 -7.612 -7.612 0.001 (0) - [13C]O3-2 1.433e-008 1.034e-008 -7.844 -7.985 -0.142 (0) - CaH[13C][18O]O2+ 1.526e-009 1.410e-009 -8.816 -8.851 -0.034 (0) - CaH[13C]O2[18O]+ 1.526e-009 1.410e-009 -8.816 -8.851 -0.034 (0) - CaH[13C]O[18O]O+ 1.526e-009 1.410e-009 -8.816 -8.851 -0.034 (0) - H[13C]O[18O]2- 1.699e-010 1.566e-010 -9.770 -9.805 -0.035 (0) - H[13C][18O]2O- 1.699e-010 1.566e-010 -9.770 -9.805 -0.035 (0) - H[13C][18O]O[18O]- 1.699e-010 1.566e-010 -9.770 -9.805 -0.035 (0) - Ca[13C]O2[18O] 1.462e-010 1.464e-010 -9.835 -9.835 0.001 (0) - [13C]O2[18O]-2 8.578e-011 6.191e-011 -10.067 -10.208 -0.142 (0) - [13C][18O]2 6.763e-011 6.772e-011 -10.170 -10.169 0.001 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -134.654 -134.654 0.001 (0) -[14C](4) 4.061e-015 - H[14C]O3- 2.922e-015 2.694e-015 -14.534 -14.570 -0.035 (0) - [14C]O2 1.062e-015 1.063e-015 -14.974 -14.973 0.001 (0) - CaH[14C]O3+ 5.236e-017 4.837e-017 -16.281 -16.315 -0.034 (0) - H[14C][18O]O2- 5.831e-018 5.374e-018 -17.234 -17.270 -0.035 (0) - H[14C]O[18O]O- 5.831e-018 5.374e-018 -17.234 -17.270 -0.035 (0) - H[14C]O2[18O]- 5.831e-018 5.374e-018 -17.234 -17.270 -0.035 (0) - [14C]O[18O] 4.414e-018 4.420e-018 -17.355 -17.355 0.001 (0) - Ca[14C]O3 1.669e-018 1.671e-018 -17.777 -17.777 0.001 (0) - [14C]O3-2 9.796e-019 7.070e-019 -18.009 -18.151 -0.142 (0) - CaH[14C]O2[18O]+ 1.045e-019 9.651e-020 -18.981 -19.015 -0.034 (0) - CaH[14C][18O]O2+ 1.045e-019 9.651e-020 -18.981 -19.015 -0.034 (0) - CaH[14C]O[18O]O+ 1.045e-019 9.651e-020 -18.981 -19.015 -0.034 (0) - H[14C][18O]O[18O]- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 (0) - H[14C][18O]2O- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 (0) - H[14C]O[18O]2- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 (0) - Ca[14C]O2[18O] 9.991e-021 1.000e-020 -20.000 -20.000 0.001 (0) - [14C]O2[18O]-2 5.863e-021 4.232e-021 -20.232 -20.373 -0.142 (0) - [14C][18O]2 4.589e-021 4.595e-021 -20.338 -20.338 0.001 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) - HC[18O]O2- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) - HCO[18O]O- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) - CO[18O] 5.945e-006 5.953e-006 -5.226 -5.225 0.001 (0) - CaHCO2[18O]+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) - CaHCO[18O]O+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) - CaHC[18O]O2+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) -[18O](0) 3.596e-017 - O[18O] 3.589e-017 3.593e-017 -16.445 -16.444 0.001 (0) - [18O]2 3.580e-020 3.585e-020 -19.446 -19.446 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.70 -10.21 -1.50 [13C][18O]2 - [13C]H4(g) -121.63 -124.49 -2.86 [13C]H4 - [13C]O2(g) -3.34 -4.81 -1.47 [13C]O2 - [13C]O[18O](g) -5.72 -7.51 -1.79 [13C]O[18O] - [14C][18O]2(g) -18.87 -20.37 -1.50 [14C][18O]2 - [14C]H4(g) -131.79 -134.65 -2.86 [14C]H4 - [14C]O2(g) -13.50 -14.97 -1.47 [14C]O2 - [14C]O[18O](g) -15.89 -17.67 -1.79 [14C]O[18O] - [18O]2(g) -17.16 -19.45 -2.29 [18O]2 - C[18O]2(g) -6.74 -8.24 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.42 -2.26 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.57 3.14 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -2.36 5.84 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -7.25 0.44 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.58 -12.43 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.73 -7.03 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.52 -4.33 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.42 -9.73 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.46 -0.30 8.16 CaC[18O]3 - CaCO2[18O](s) -2.61 5.10 7.71 CaCO2[18O] - CaCO[18O]2(s) -5.30 2.40 7.70 CaCO[18O]2 - Calcite -0.40 -8.88 -8.48 CaCO3 - CH4(g) -119.66 -122.52 -2.86 CH4 - CO2(g) -1.38 -2.84 -1.47 CO2 - CO[18O](g) -3.76 -5.54 -1.79 CO[18O] - H2(g) -36.02 -39.17 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.15 -14.05 -2.89 O2 - O[18O](g) -13.85 -16.75 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 12. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 11. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.5000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.60e-005 - Calcite 5.50e-005 5.50e-005 9.83e-001 - CaCO2[18O](s) 3.39e-007 3.39e-007 6.05e-003 - CaCO[18O]2(s) 6.96e-010 6.96e-010 1.24e-005 - CaC[18O]3(s) 4.76e-013 4.76e-013 8.50e-009 - Ca[13C]O3(s) 6.09e-007 6.09e-007 1.09e-002 - Ca[13C]O2[18O](s) 3.75e-009 3.75e-009 6.70e-005 - Ca[13C]O[18O]2(s) 7.70e-012 7.70e-012 1.37e-007 - Ca[13C][18O]3(s) 5.27e-015 5.27e-015 9.41e-011 - Ca[14C]O3(s) 3.82e-017 3.82e-017 6.82e-013 - Ca[14C]O2[18O](s) 2.35e-019 2.35e-019 4.20e-015 - Ca[14C]O[18O]2(s) 4.82e-022 4.82e-022 8.62e-018 - Ca[14C][18O]3(s) 3.30e-025 3.29e-025 5.90e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9955 permil - R(13C) 1.10276e-002 -13.647 permil - R(14C) 6.88762e-013 58.574 pmc - R(18O) H2O(l) 1.99518e-003 -4.997 permil - R(18O) OH- 1.92121e-003 -41.884 permil - R(18O) H3O+ 2.04132e-003 18.011 permil - R(18O) O2(aq) 1.99518e-003 -4.997 permil - R(13C) CO2(aq) 1.09487e-002 -20.706 permil - R(14C) CO2(aq) 6.78931e-013 57.738 pmc - R(18O) CO2(aq) 2.07915e-003 36.877 permil - R(18O) HCO3- 1.99518e-003 -4.997 permil - R(13C) HCO3- 1.10440e-002 -12.187 permil - R(14C) HCO3- 6.90796e-013 58.747 pmc - R(18O) CO3-2 1.99518e-003 -4.997 permil - R(13C) CO3-2 1.10281e-002 -13.604 permil - R(14C) CO3-2 6.88815e-013 58.578 pmc - R(18O) Calcite 2.05262e-003 23.649 permil - R(13C) Calcite 1.10658e-002 -10.23 permil - R(14C) Calcite 6.93535e-013 58.98 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2732e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5742e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.841e-003 5.824e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.441e-005 6.422e-005 - [14C] 4.023e-015 4.011e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.089 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.841e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.015e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.225 -123.224 0.001 (0) -C(4) 5.841e-003 - HCO3- 4.704e-003 4.304e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.976e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.802e-006 1.963e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.097e-006 1.006e-006 -5.960 -5.997 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.023e-008 6.033e-008 -7.220 -7.219 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 9.919e-040 - H2 4.960e-040 4.968e-040 -39.305 -39.304 0.001 (0) -O(0) 3.372e-014 - O2 1.680e-014 1.682e-014 -13.775 -13.774 0.001 (0) - O[18O] 6.702e-017 6.713e-017 -16.174 -16.173 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.186 -125.185 0.001 (0) -[13C](4) 6.441e-005 - H[13C]O3- 5.195e-005 4.753e-005 -4.284 -4.323 -0.039 (0) - [13C]O2 1.090e-005 1.092e-005 -4.962 -4.962 0.001 (0) - CaH[13C]O3+ 1.097e-006 1.006e-006 -5.960 -5.997 -0.037 (0) - H[13C][18O]O2- 1.037e-007 9.483e-008 -6.984 -7.023 -0.039 (0) - H[13C]O[18O]O- 1.037e-007 9.483e-008 -6.984 -7.023 -0.039 (0) - H[13C]O2[18O]- 1.037e-007 9.483e-008 -6.984 -7.023 -0.039 (0) - Ca[13C]O3 6.023e-008 6.033e-008 -7.220 -7.219 0.001 (0) - [13C]O[18O] 4.534e-008 4.542e-008 -7.343 -7.343 0.001 (0) - [13C]O3-2 3.090e-008 2.164e-008 -7.510 -7.665 -0.155 (0) - CaH[13C][18O]O2+ 2.189e-009 2.008e-009 -8.660 -8.697 -0.037 (0) - CaH[13C]O2[18O]+ 2.189e-009 2.008e-009 -8.660 -8.697 -0.037 (0) - CaH[13C]O[18O]O+ 2.189e-009 2.008e-009 -8.660 -8.697 -0.037 (0) - Ca[13C]O2[18O] 3.605e-010 3.611e-010 -9.443 -9.442 0.001 (0) - H[13C][18O]O[18O]- 2.068e-010 1.892e-010 -9.684 -9.723 -0.039 (0) - H[13C][18O]2O- 2.068e-010 1.892e-010 -9.684 -9.723 -0.039 (0) - H[13C]O[18O]2- 2.068e-010 1.892e-010 -9.684 -9.723 -0.039 (0) - [13C]O2[18O]-2 1.849e-010 1.295e-010 -9.733 -9.888 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.393 -135.393 0.001 (0) -[14C](4) 4.023e-015 - H[14C]O3- 3.250e-015 2.973e-015 -14.488 -14.527 -0.039 (0) - [14C]O2 6.762e-016 6.773e-016 -15.170 -15.169 0.001 (0) - CaH[14C]O3+ 6.862e-017 6.295e-017 -16.164 -16.201 -0.037 (0) - H[14C][18O]O2- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 (0) - H[14C]O[18O]O- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 (0) - H[14C]O2[18O]- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 (0) - Ca[14C]O3 3.762e-018 3.768e-018 -17.425 -17.424 0.001 (0) - [14C]O[18O] 2.812e-018 2.816e-018 -17.551 -17.550 0.001 (0) - [14C]O3-2 1.930e-018 1.352e-018 -17.715 -17.869 -0.155 (0) - CaH[14C]O2[18O]+ 1.369e-019 1.256e-019 -18.864 -18.901 -0.037 (0) - CaH[14C][18O]O2+ 1.369e-019 1.256e-019 -18.864 -18.901 -0.037 (0) - CaH[14C]O[18O]O+ 1.369e-019 1.256e-019 -18.864 -18.901 -0.037 (0) - Ca[14C]O2[18O] 2.252e-020 2.255e-020 -19.648 -19.647 0.001 (0) - H[14C]O[18O]2- 1.294e-020 1.183e-020 -19.888 -19.927 -0.039 (0) - H[14C][18O]2O- 1.294e-020 1.183e-020 -19.888 -19.927 -0.039 (0) - H[14C][18O]O[18O]- 1.294e-020 1.183e-020 -19.888 -19.927 -0.039 (0) - [14C]O2[18O]-2 1.155e-020 8.092e-021 -19.937 -20.092 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 6.715e-017 - O[18O] 6.702e-017 6.713e-017 -16.174 -16.173 0.001 (0) - [18O]2 6.686e-020 6.697e-020 -19.175 -19.174 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.32 -125.18 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.07 -20.57 -1.50 [14C][18O]2 - [14C]H4(g) -132.53 -135.39 -2.86 [14C]H4 - [14C]O2(g) -13.70 -15.17 -1.47 [14C]O2 - [14C]O[18O](g) -16.08 -17.87 -1.79 [14C]O[18O] - [18O]2(g) -16.88 -19.17 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.23 -12.07 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.38 -6.67 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.17 -3.97 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.06 -9.37 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.36 -123.22 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.15 -39.30 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.88 -13.77 -2.89 O2 - O[18O](g) -13.58 -16.47 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 13. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 12. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.0000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.44e-006 5.44e-006 1.09e-002 - Ca[13C]O2[18O](s) 3.35e-008 3.35e-008 6.70e-005 - Ca[13C]O[18O]2(s) 6.88e-011 6.88e-011 1.38e-007 - Ca[13C][18O]3(s) 4.71e-014 4.71e-014 9.42e-011 - Ca[14C]O3(s) 3.14e-016 3.14e-016 6.28e-013 - Ca[14C]O2[18O](s) 1.93e-018 1.93e-018 3.87e-015 - Ca[14C]O[18O]2(s) 3.97e-021 3.97e-021 7.94e-018 - Ca[14C][18O]3(s) 2.72e-024 2.71e-024 5.43e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9954 permil - R(13C) 1.10384e-002 -12.685 permil - R(14C) 6.34513e-013 53.96 pmc - R(18O) H2O(l) 1.99518e-003 -4.9969 permil - R(18O) OH- 1.92121e-003 -41.884 permil - R(18O) H3O+ 2.04132e-003 18.011 permil - R(18O) O2(aq) 1.99518e-003 -4.9969 permil - R(13C) CO2(aq) 1.09594e-002 -19.751 permil - R(14C) CO2(aq) 6.25457e-013 53.19 pmc - R(18O) CO2(aq) 2.07915e-003 36.877 permil - R(18O) HCO3- 1.99518e-003 -4.9969 permil - R(13C) HCO3- 1.10547e-002 -11.223 permil - R(14C) HCO3- 6.36387e-013 54.12 pmc - R(18O) CO3-2 1.99518e-003 -4.9969 permil - R(13C) CO3-2 1.10389e-002 -12.642 permil - R(14C) CO3-2 6.34562e-013 53.964 pmc - R(18O) Calcite 2.05262e-003 23.649 permil - R(13C) Calcite 1.10766e-002 -9.2642 permil - R(14C) Calcite 6.38911e-013 54.334 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2852e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7063e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.841e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.447e-005 6.428e-005 - [14C] 3.706e-015 3.695e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.126 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.841e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.009e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.523 -123.523 0.001 (0) -C(4) 5.841e-003 - HCO3- 4.704e-003 4.304e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.098e-006 1.007e-006 -5.959 -5.997 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.028e-008 6.038e-008 -7.220 -7.219 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 8.355e-040 - H2 4.177e-040 4.184e-040 -39.379 -39.378 0.001 (0) -O(0) 4.754e-014 - O2 2.367e-014 2.371e-014 -13.626 -13.625 0.001 (0) - O[18O] 9.447e-017 9.462e-017 -16.025 -16.024 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.483 -125.483 0.001 (0) -[13C](4) 6.447e-005 - H[13C]O3- 5.200e-005 4.757e-005 -4.284 -4.323 -0.039 (0) - [13C]O2 1.091e-005 1.093e-005 -4.962 -4.961 0.001 (0) - CaH[13C]O3+ 1.098e-006 1.007e-006 -5.959 -5.997 -0.037 (0) - H[13C]O[18O]O- 1.038e-007 9.492e-008 -6.984 -7.023 -0.039 (0) - H[13C]O2[18O]- 1.038e-007 9.492e-008 -6.984 -7.023 -0.039 (0) - H[13C][18O]O2- 1.038e-007 9.492e-008 -6.984 -7.023 -0.039 (0) - Ca[13C]O3 6.028e-008 6.038e-008 -7.220 -7.219 0.001 (0) - [13C]O[18O] 4.539e-008 4.546e-008 -7.343 -7.342 0.001 (0) - [13C]O3-2 3.093e-008 2.166e-008 -7.510 -7.664 -0.155 (0) - CaH[13C]O2[18O]+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 (0) - CaH[13C]O[18O]O+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 (0) - CaH[13C][18O]O2+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 (0) - Ca[13C]O2[18O] 3.608e-010 3.614e-010 -9.443 -9.442 0.001 (0) - H[13C][18O]O[18O]- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 (0) - H[13C][18O]2O- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 (0) - H[13C]O[18O]2- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 (0) - [13C]O2[18O]-2 1.851e-010 1.297e-010 -9.733 -9.887 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.727 -135.726 0.001 (0) -[14C](4) 3.706e-015 - H[14C]O3- 2.994e-015 2.739e-015 -14.524 -14.562 -0.039 (0) - [14C]O2 6.229e-016 6.239e-016 -15.206 -15.205 0.001 (0) - CaH[14C]O3+ 6.321e-017 5.799e-017 -16.199 -16.237 -0.037 (0) - H[14C][18O]O2- 5.973e-018 5.464e-018 -17.224 -17.262 -0.039 (0) - H[14C]O[18O]O- 5.973e-018 5.464e-018 -17.224 -17.262 -0.039 (0) - H[14C]O2[18O]- 5.973e-018 5.464e-018 -17.224 -17.262 -0.039 (0) - Ca[14C]O3 3.465e-018 3.471e-018 -17.460 -17.460 0.001 (0) - [14C]O[18O] 2.590e-018 2.594e-018 -17.587 -17.586 0.001 (0) - [14C]O3-2 1.778e-018 1.245e-018 -17.750 -17.905 -0.155 (0) - CaH[14C]O2[18O]+ 1.261e-019 1.157e-019 -18.899 -18.937 -0.037 (0) - CaH[14C][18O]O2+ 1.261e-019 1.157e-019 -18.899 -18.937 -0.037 (0) - CaH[14C]O[18O]O+ 1.261e-019 1.157e-019 -18.899 -18.937 -0.037 (0) - Ca[14C]O2[18O] 2.074e-020 2.078e-020 -19.683 -19.682 0.001 (0) - H[14C][18O]2O- 1.192e-020 1.090e-020 -19.924 -19.962 -0.039 (0) - H[14C][18O]O[18O]- 1.192e-020 1.090e-020 -19.924 -19.962 -0.039 (0) - H[14C]O[18O]2- 1.192e-020 1.090e-020 -19.924 -19.962 -0.039 (0) - [14C]O2[18O]-2 1.064e-020 7.454e-021 -19.973 -20.128 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 9.466e-017 - O[18O] 9.447e-017 9.462e-017 -16.025 -16.024 0.001 (0) - [18O]2 9.424e-020 9.440e-020 -19.026 -19.025 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.62 -125.48 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.10 -20.60 -1.50 [14C][18O]2 - [14C]H4(g) -132.87 -135.73 -2.86 [14C]H4 - [14C]O2(g) -13.74 -15.20 -1.47 [14C]O2 - [14C]O[18O](g) -16.12 -17.90 -1.79 [14C]O[18O] - [18O]2(g) -16.73 -19.03 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.27 -12.11 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.41 -6.71 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.20 -4.01 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.10 -9.41 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.66 -123.52 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.23 -39.38 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.73 -13.63 -2.89 O2 - O[18O](g) -13.43 -16.33 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 14. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 13. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.5000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.45e-006 5.45e-006 1.09e-002 - Ca[13C]O2[18O](s) 3.36e-008 3.36e-008 6.71e-005 - Ca[13C]O[18O]2(s) 6.89e-011 6.89e-011 1.38e-007 - Ca[13C][18O]3(s) 4.71e-014 4.71e-014 9.42e-011 - Ca[14C]O3(s) 2.89e-016 2.89e-016 5.79e-013 - Ca[14C]O2[18O](s) 1.78e-018 1.78e-018 3.56e-015 - Ca[14C]O[18O]2(s) 3.66e-021 3.66e-021 7.31e-018 - Ca[14C][18O]3(s) 2.50e-024 2.50e-024 5.00e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9952 permil - R(13C) 1.10483e-002 -11.798 permil - R(14C) 5.84537e-013 49.71 pmc - R(18O) H2O(l) 1.99518e-003 -4.9968 permil - R(18O) OH- 1.92121e-003 -41.884 permil - R(18O) H3O+ 2.04132e-003 18.011 permil - R(18O) O2(aq) 1.99518e-003 -4.9968 permil - R(13C) CO2(aq) 1.09692e-002 -18.87 permil - R(14C) CO2(aq) 5.76194e-013 49.001 pmc - R(18O) CO2(aq) 2.07915e-003 36.877 permil - R(18O) HCO3- 1.99518e-003 -4.9968 permil - R(13C) HCO3- 1.10647e-002 -10.334 permil - R(14C) HCO3- 5.86263e-013 49.857 pmc - R(18O) CO3-2 1.99518e-003 -4.9968 permil - R(13C) CO3-2 1.10488e-002 -11.755 permil - R(14C) CO3-2 5.84582e-013 49.714 pmc - R(18O) Calcite 2.05262e-003 23.649 permil - R(13C) Calcite 1.10866e-002 -8.3742 permil - R(14C) Calcite 5.88588e-013 50.055 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2577e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.724e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.453e-005 6.434e-005 - [14C] 3.414e-015 3.404e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.086 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.005e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.197 -123.196 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.304e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.099e-006 1.008e-006 -5.959 -5.996 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.034e-008 6.044e-008 -7.219 -7.219 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.008e-039 - H2 5.040e-040 5.048e-040 -39.298 -39.297 0.001 (0) -O(0) 3.266e-014 - O2 1.626e-014 1.629e-014 -13.789 -13.788 0.001 (0) - O[18O] 6.490e-017 6.501e-017 -16.188 -16.187 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.157 -125.156 0.001 (0) -[13C](4) 6.453e-005 - H[13C]O3- 5.205e-005 4.762e-005 -4.284 -4.322 -0.039 (0) - [13C]O2 1.092e-005 1.094e-005 -4.962 -4.961 0.001 (0) - CaH[13C]O3+ 1.099e-006 1.008e-006 -5.959 -5.996 -0.037 (0) - H[13C]O2[18O]- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 (0) - H[13C][18O]O2- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 (0) - H[13C]O[18O]O- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 (0) - Ca[13C]O3 6.034e-008 6.044e-008 -7.219 -7.219 0.001 (0) - [13C]O[18O] 4.543e-008 4.550e-008 -7.343 -7.342 0.001 (0) - [13C]O3-2 3.095e-008 2.168e-008 -7.509 -7.664 -0.155 (0) - CaH[13C]O[18O]O+ 2.193e-009 2.012e-009 -8.659 -8.696 -0.037 (0) - CaH[13C][18O]O2+ 2.193e-009 2.012e-009 -8.659 -8.696 -0.037 (0) - CaH[13C]O2[18O]+ 2.193e-009 2.012e-009 -8.659 -8.696 -0.037 (0) - Ca[13C]O2[18O] 3.612e-010 3.618e-010 -9.442 -9.442 0.001 (0) - H[13C][18O]O[18O]- 2.072e-010 1.896e-010 -9.684 -9.722 -0.039 (0) - H[13C][18O]2O- 2.072e-010 1.896e-010 -9.684 -9.722 -0.039 (0) - H[13C]O[18O]2- 2.072e-010 1.896e-010 -9.684 -9.722 -0.039 (0) - [13C]O2[18O]-2 1.853e-010 1.298e-010 -9.732 -9.887 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.437 -135.436 0.001 (0) -[14C](4) 3.414e-015 - H[14C]O3- 2.758e-015 2.523e-015 -14.559 -14.598 -0.039 (0) - [14C]O2 5.738e-016 5.748e-016 -15.241 -15.241 0.001 (0) - CaH[14C]O3+ 5.823e-017 5.342e-017 -16.235 -16.272 -0.037 (0) - H[14C][18O]O2- 5.502e-018 5.034e-018 -17.259 -17.298 -0.039 (0) - H[14C]O[18O]O- 5.502e-018 5.034e-018 -17.259 -17.298 -0.039 (0) - H[14C]O2[18O]- 5.502e-018 5.034e-018 -17.259 -17.298 -0.039 (0) - Ca[14C]O3 3.192e-018 3.198e-018 -17.496 -17.495 0.001 (0) - [14C]O[18O] 2.386e-018 2.390e-018 -17.622 -17.622 0.001 (0) - [14C]O3-2 1.638e-018 1.147e-018 -17.786 -17.940 -0.155 (0) - CaH[14C]O2[18O]+ 1.162e-019 1.066e-019 -18.935 -18.972 -0.037 (0) - CaH[14C][18O]O2+ 1.162e-019 1.066e-019 -18.935 -18.972 -0.037 (0) - CaH[14C]O[18O]O+ 1.162e-019 1.066e-019 -18.935 -18.972 -0.037 (0) - Ca[14C]O2[18O] 1.911e-020 1.914e-020 -19.719 -19.718 0.001 (0) - H[14C][18O]O[18O]- 1.098e-020 1.004e-020 -19.959 -19.998 -0.039 (0) - H[14C]O[18O]2- 1.098e-020 1.004e-020 -19.959 -19.998 -0.039 (0) - H[14C][18O]2O- 1.098e-020 1.004e-020 -19.959 -19.998 -0.039 (0) - [14C]O2[18O]-2 9.802e-021 6.867e-021 -20.009 -20.163 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 6.503e-017 - O[18O] 6.490e-017 6.501e-017 -16.188 -16.187 0.001 (0) - [18O]2 6.474e-020 6.485e-020 -19.189 -19.188 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.30 -125.16 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.14 -20.64 -1.50 [14C][18O]2 - [14C]H4(g) -132.58 -135.44 -2.86 [14C]H4 - [14C]O2(g) -13.77 -15.24 -1.47 [14C]O2 - [14C]O[18O](g) -16.15 -17.94 -1.79 [14C]O[18O] - [18O]2(g) -16.90 -19.19 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.30 -12.15 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.45 -6.75 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.24 -4.05 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.14 -9.45 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.34 -123.20 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.15 -39.30 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.90 -13.79 -2.89 O2 - O[18O](g) -13.60 -16.49 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 15. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 14. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.0000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.45e-006 5.45e-006 1.09e-002 - Ca[13C]O2[18O](s) 3.36e-008 3.36e-008 6.72e-005 - Ca[13C]O[18O]2(s) 6.89e-011 6.89e-011 1.38e-007 - Ca[13C][18O]3(s) 4.72e-014 4.72e-014 9.43e-011 - Ca[14C]O3(s) 2.66e-016 2.66e-016 5.33e-013 - Ca[14C]O2[18O](s) 1.64e-018 1.64e-018 3.28e-015 - Ca[14C]O[18O]2(s) 3.37e-021 3.37e-021 6.74e-018 - Ca[14C][18O]3(s) 2.30e-024 2.30e-024 4.61e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9951 permil - R(13C) 1.10574e-002 -10.981 permil - R(14C) 5.38496e-013 45.795 pmc - R(18O) H2O(l) 1.99518e-003 -4.9966 permil - R(18O) OH- 1.92121e-003 -41.884 permil - R(18O) H3O+ 2.04132e-003 18.011 permil - R(18O) O2(aq) 1.99518e-003 -4.9966 permil - R(13C) CO2(aq) 1.09783e-002 -18.059 permil - R(14C) CO2(aq) 5.30811e-013 45.141 pmc - R(18O) CO2(aq) 2.07915e-003 36.877 permil - R(18O) HCO3- 1.99518e-003 -4.9966 permil - R(13C) HCO3- 1.10738e-002 -9.5159 permil - R(14C) HCO3- 5.40087e-013 45.93 pmc - R(18O) CO3-2 1.99518e-003 -4.9966 permil - R(13C) CO3-2 1.10579e-002 -10.937 permil - R(14C) CO3-2 5.38538e-013 45.798 pmc - R(18O) Calcite 2.05262e-003 23.65 permil - R(13C) Calcite 1.10957e-002 -7.554 permil - R(14C) Calcite 5.42228e-013 46.112 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2545e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8298e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.458e-005 6.439e-005 - [14C] 3.145e-015 3.136e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.042 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.990e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -122.851 -122.850 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.100e-006 1.009e-006 -5.959 -5.996 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.039e-008 6.049e-008 -7.219 -7.218 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.230e-039 - H2 6.152e-040 6.162e-040 -39.211 -39.210 0.001 (0) -O(0) 2.192e-014 - O2 1.092e-014 1.093e-014 -13.962 -13.961 0.001 (0) - O[18O] 4.356e-017 4.363e-017 -16.361 -16.360 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -124.810 -124.810 0.001 (0) -[13C](4) 6.458e-005 - H[13C]O3- 5.209e-005 4.766e-005 -4.283 -4.322 -0.039 (0) - [13C]O2 1.093e-005 1.095e-005 -4.961 -4.961 0.001 (0) - CaH[13C]O3+ 1.100e-006 1.009e-006 -5.959 -5.996 -0.037 (0) - H[13C][18O]O2- 1.039e-007 9.508e-008 -6.983 -7.022 -0.039 (0) - H[13C]O[18O]O- 1.039e-007 9.508e-008 -6.983 -7.022 -0.039 (0) - H[13C]O2[18O]- 1.039e-007 9.508e-008 -6.983 -7.022 -0.039 (0) - Ca[13C]O3 6.039e-008 6.049e-008 -7.219 -7.218 0.001 (0) - [13C]O[18O] 4.546e-008 4.554e-008 -7.342 -7.342 0.001 (0) - [13C]O3-2 3.098e-008 2.170e-008 -7.509 -7.664 -0.155 (0) - CaH[13C][18O]O2+ 2.195e-009 2.013e-009 -8.659 -8.696 -0.037 (0) - CaH[13C]O2[18O]+ 2.195e-009 2.013e-009 -8.659 -8.696 -0.037 (0) - CaH[13C]O[18O]O+ 2.195e-009 2.013e-009 -8.659 -8.696 -0.037 (0) - Ca[13C]O2[18O] 3.615e-010 3.620e-010 -9.442 -9.441 0.001 (0) - H[13C][18O]O[18O]- 2.074e-010 1.897e-010 -9.683 -9.722 -0.039 (0) - H[13C][18O]2O- 2.074e-010 1.897e-010 -9.683 -9.722 -0.039 (0) - H[13C]O[18O]2- 2.074e-010 1.897e-010 -9.683 -9.722 -0.039 (0) - [13C]O2[18O]-2 1.854e-010 1.299e-010 -9.732 -9.886 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.126 -135.125 0.001 (0) -[14C](4) 3.145e-015 - H[14C]O3- 2.541e-015 2.324e-015 -14.595 -14.634 -0.039 (0) - [14C]O2 5.286e-016 5.295e-016 -15.277 -15.276 0.001 (0) - CaH[14C]O3+ 5.365e-017 4.921e-017 -16.270 -16.308 -0.037 (0) - H[14C][18O]O2- 5.069e-018 4.637e-018 -17.295 -17.334 -0.039 (0) - H[14C]O[18O]O- 5.069e-018 4.637e-018 -17.295 -17.334 -0.039 (0) - H[14C]O2[18O]- 5.069e-018 4.637e-018 -17.295 -17.334 -0.039 (0) - Ca[14C]O3 2.941e-018 2.946e-018 -17.532 -17.531 0.001 (0) - [14C]O[18O] 2.198e-018 2.202e-018 -17.658 -17.657 0.001 (0) - [14C]O3-2 1.509e-018 1.057e-018 -17.821 -17.976 -0.155 (0) - CaH[14C]O2[18O]+ 1.070e-019 9.819e-020 -18.970 -19.008 -0.037 (0) - CaH[14C][18O]O2+ 1.070e-019 9.819e-020 -18.970 -19.008 -0.037 (0) - CaH[14C]O[18O]O+ 1.070e-019 9.819e-020 -18.970 -19.008 -0.037 (0) - Ca[14C]O2[18O] 1.760e-020 1.763e-020 -19.754 -19.754 0.001 (0) - H[14C]O[18O]2- 1.011e-020 9.252e-021 -19.995 -20.034 -0.039 (0) - H[14C][18O]2O- 1.011e-020 9.252e-021 -19.995 -20.034 -0.039 (0) - H[14C][18O]O[18O]- 1.011e-020 9.252e-021 -19.995 -20.034 -0.039 (0) - [14C]O2[18O]-2 9.030e-021 6.326e-021 -20.044 -20.199 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 4.365e-017 - O[18O] 4.356e-017 4.363e-017 -16.361 -16.360 0.001 (0) - [18O]2 4.346e-020 4.353e-020 -19.362 -19.361 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.95 -124.81 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.17 -20.68 -1.50 [14C][18O]2 - [14C]H4(g) -132.27 -135.13 -2.86 [14C]H4 - [14C]O2(g) -13.81 -15.28 -1.47 [14C]O2 - [14C]O[18O](g) -16.19 -17.98 -1.79 [14C]O[18O] - [18O]2(g) -17.07 -19.36 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.34 -12.18 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.48 -6.78 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.27 -4.08 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.17 -9.48 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.99 -122.85 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.06 -39.21 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.07 -13.96 -2.89 O2 - O[18O](g) -13.77 -16.66 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 16. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 15. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.5000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.46e-006 5.46e-006 1.09e-002 - Ca[13C]O2[18O](s) 3.36e-008 3.36e-008 6.72e-005 - Ca[13C]O[18O]2(s) 6.90e-011 6.90e-011 1.38e-007 - Ca[13C][18O]3(s) 4.72e-014 4.72e-014 9.44e-011 - Ca[14C]O3(s) 2.46e-016 2.46e-016 4.91e-013 - Ca[14C]O2[18O](s) 1.51e-018 1.51e-018 3.02e-015 - Ca[14C]O[18O]2(s) 3.10e-021 3.10e-021 6.21e-018 - Ca[14C][18O]3(s) 2.12e-024 2.12e-024 4.25e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.995 permil - R(13C) 1.10659e-002 -10.227 permil - R(14C) 4.96082e-013 42.188 pmc - R(18O) H2O(l) 1.99518e-003 -4.9965 permil - R(18O) OH- 1.92121e-003 -41.884 permil - R(18O) H3O+ 2.04132e-003 18.011 permil - R(18O) O2(aq) 1.99518e-003 -4.9965 permil - R(13C) CO2(aq) 1.09867e-002 -17.311 permil - R(14C) CO2(aq) 4.89002e-013 41.586 pmc - R(18O) CO2(aq) 2.07915e-003 36.877 permil - R(18O) HCO3- 1.99518e-003 -4.9965 permil - R(13C) HCO3- 1.10822e-002 -8.7616 permil - R(14C) HCO3- 4.97547e-013 42.312 pmc - R(18O) CO3-2 1.99518e-003 -4.9965 permil - R(13C) CO3-2 1.10663e-002 -10.184 permil - R(14C) CO3-2 4.96120e-013 42.191 pmc - R(18O) Calcite 2.05262e-003 23.65 permil - R(13C) Calcite 1.11042e-002 -6.7983 permil - R(14C) Calcite 4.99520e-013 42.48 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2436e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.8842e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6693e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.463e-005 6.444e-005 - [14C] 2.897e-015 2.889e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.105 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.983e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 37 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.351 -123.351 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.101e-006 1.010e-006 -5.958 -5.996 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.043e-008 6.053e-008 -7.219 -7.218 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 9.225e-040 - H2 4.612e-040 4.620e-040 -39.336 -39.335 0.001 (0) -O(0) 3.900e-014 - O2 1.942e-014 1.945e-014 -13.712 -13.711 0.001 (0) - O[18O] 7.749e-017 7.762e-017 -16.111 -16.110 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.310 -125.310 0.001 (0) -[13C](4) 6.463e-005 - H[13C]O3- 5.213e-005 4.769e-005 -4.283 -4.322 -0.039 (0) - [13C]O2 1.094e-005 1.096e-005 -4.961 -4.960 0.001 (0) - CaH[13C]O3+ 1.101e-006 1.010e-006 -5.958 -5.996 -0.037 (0) - H[13C]O[18O]O- 1.040e-007 9.515e-008 -6.983 -7.022 -0.039 (0) - H[13C]O2[18O]- 1.040e-007 9.515e-008 -6.983 -7.022 -0.039 (0) - H[13C][18O]O2- 1.040e-007 9.515e-008 -6.983 -7.022 -0.039 (0) - Ca[13C]O3 6.043e-008 6.053e-008 -7.219 -7.218 0.001 (0) - [13C]O[18O] 4.550e-008 4.557e-008 -7.342 -7.341 0.001 (0) - [13C]O3-2 3.100e-008 2.172e-008 -7.509 -7.663 -0.155 (0) - CaH[13C]O2[18O]+ 2.196e-009 2.015e-009 -8.658 -8.696 -0.037 (0) - CaH[13C]O[18O]O+ 2.196e-009 2.015e-009 -8.658 -8.696 -0.037 (0) - CaH[13C][18O]O2+ 2.196e-009 2.015e-009 -8.658 -8.696 -0.037 (0) - Ca[13C]O2[18O] 3.617e-010 3.623e-010 -9.442 -9.441 0.001 (0) - H[13C][18O]O[18O]- 2.075e-010 1.898e-010 -9.683 -9.722 -0.039 (0) - H[13C][18O]2O- 2.075e-010 1.898e-010 -9.683 -9.722 -0.039 (0) - H[13C]O[18O]2- 2.075e-010 1.898e-010 -9.683 -9.722 -0.039 (0) - [13C]O2[18O]-2 1.856e-010 1.300e-010 -9.732 -9.886 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.662 -135.661 0.001 (0) -[14C](4) 2.897e-015 - H[14C]O3- 2.340e-015 2.141e-015 -14.631 -14.669 -0.039 (0) - [14C]O2 4.870e-016 4.878e-016 -15.312 -15.312 0.001 (0) - CaH[14C]O3+ 4.942e-017 4.534e-017 -16.306 -16.344 -0.037 (0) - H[14C][18O]O2- 4.670e-018 4.272e-018 -17.331 -17.369 -0.039 (0) - H[14C]O[18O]O- 4.670e-018 4.272e-018 -17.331 -17.369 -0.039 (0) - H[14C]O2[18O]- 4.670e-018 4.272e-018 -17.331 -17.369 -0.039 (0) - Ca[14C]O3 2.709e-018 2.714e-018 -17.567 -17.566 0.001 (0) - [14C]O[18O] 2.025e-018 2.028e-018 -17.694 -17.693 0.001 (0) - [14C]O3-2 1.390e-018 9.736e-019 -17.857 -18.012 -0.155 (0) - CaH[14C]O2[18O]+ 9.861e-020 9.045e-020 -19.006 -19.044 -0.037 (0) - CaH[14C][18O]O2+ 9.861e-020 9.045e-020 -19.006 -19.044 -0.037 (0) - CaH[14C]O[18O]O+ 9.861e-020 9.045e-020 -19.006 -19.044 -0.037 (0) - Ca[14C]O2[18O] 1.622e-020 1.624e-020 -19.790 -19.789 0.001 (0) - H[14C][18O]2O- 9.317e-021 8.523e-021 -20.031 -20.069 -0.039 (0) - H[14C][18O]O[18O]- 9.317e-021 8.523e-021 -20.031 -20.069 -0.039 (0) - H[14C]O[18O]2- 9.317e-021 8.523e-021 -20.031 -20.069 -0.039 (0) - [14C]O2[18O]-2 8.319e-021 5.828e-021 -20.080 -20.234 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 7.765e-017 - O[18O] 7.749e-017 7.762e-017 -16.111 -16.110 0.001 (0) - [18O]2 7.731e-020 7.744e-020 -19.112 -19.111 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.45 -125.31 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.21 -20.71 -1.50 [14C][18O]2 - [14C]H4(g) -132.80 -135.66 -2.86 [14C]H4 - [14C]O2(g) -13.84 -15.31 -1.47 [14C]O2 - [14C]O[18O](g) -16.22 -18.01 -1.79 [14C]O[18O] - [18O]2(g) -16.82 -19.11 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.37 -12.22 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.52 -6.82 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.31 -4.12 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.21 -9.52 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.49 -123.35 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.19 -39.34 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.82 -13.71 -2.89 O2 - O[18O](g) -13.52 -16.41 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 17. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 16. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 5.0000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.46e-006 5.46e-006 1.09e-002 - Ca[13C]O2[18O](s) 3.36e-008 3.36e-008 6.73e-005 - Ca[13C]O[18O]2(s) 6.90e-011 6.90e-011 1.38e-007 - Ca[13C][18O]3(s) 4.72e-014 4.72e-014 9.45e-011 - Ca[14C]O3(s) 2.26e-016 2.26e-016 4.52e-013 - Ca[14C]O2[18O](s) 1.39e-018 1.39e-018 2.79e-015 - Ca[14C]O[18O]2(s) 2.86e-021 2.86e-021 5.72e-018 - Ca[14C][18O]3(s) 1.96e-024 1.95e-024 3.91e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9948 permil - R(13C) 1.10736e-002 -9.5335 permil - R(14C) 4.57008e-013 38.865 pmc - R(18O) H2O(l) 1.99518e-003 -4.9963 permil - R(18O) OH- 1.92122e-003 -41.883 permil - R(18O) H3O+ 2.04132e-003 18.011 permil - R(18O) O2(aq) 1.99518e-003 -4.9963 permil - R(13C) CO2(aq) 1.09944e-002 -16.622 permil - R(14C) CO2(aq) 4.50485e-013 38.31 pmc - R(18O) CO2(aq) 2.07915e-003 36.877 permil - R(18O) HCO3- 1.99518e-003 -4.9963 permil - R(13C) HCO3- 1.10900e-002 -8.0665 permil - R(14C) HCO3- 4.58358e-013 38.98 pmc - R(18O) CO3-2 1.99518e-003 -4.9963 permil - R(13C) CO3-2 1.10741e-002 -9.4901 permil - R(14C) CO3-2 4.57043e-013 38.868 pmc - R(18O) Calcite 2.05262e-003 23.65 permil - R(13C) Calcite 1.11120e-002 -6.1019 permil - R(14C) Calcite 4.60175e-013 39.134 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2577e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 0 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6761e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.467e-005 6.448e-005 - [14C] 2.669e-015 2.661e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.064 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.986e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.024 -123.023 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.048e-008 6.057e-008 -7.218 -7.218 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.114e-039 - H2 5.568e-040 5.577e-040 -39.254 -39.254 0.001 (0) -O(0) 2.676e-014 - O2 1.333e-014 1.335e-014 -13.875 -13.875 0.001 (0) - O[18O] 5.318e-017 5.327e-017 -16.274 -16.274 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -124.983 -124.982 0.001 (0) -[13C](4) 6.467e-005 - H[13C]O3- 5.217e-005 4.772e-005 -4.283 -4.321 -0.039 (0) - [13C]O2 1.095e-005 1.097e-005 -4.961 -4.960 0.001 (0) - CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) - H[13C]O2[18O]- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 (0) - H[13C][18O]O2- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 (0) - H[13C]O[18O]O- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 (0) - Ca[13C]O3 6.048e-008 6.057e-008 -7.218 -7.218 0.001 (0) - [13C]O[18O] 4.553e-008 4.560e-008 -7.342 -7.341 0.001 (0) - [13C]O3-2 3.102e-008 2.173e-008 -7.508 -7.663 -0.155 (0) - CaH[13C]O[18O]O+ 2.198e-009 2.016e-009 -8.658 -8.695 -0.037 (0) - CaH[13C][18O]O2+ 2.198e-009 2.016e-009 -8.658 -8.695 -0.037 (0) - CaH[13C]O2[18O]+ 2.198e-009 2.016e-009 -8.658 -8.695 -0.037 (0) - Ca[13C]O2[18O] 3.620e-010 3.626e-010 -9.441 -9.441 0.001 (0) - H[13C][18O]O[18O]- 2.077e-010 1.900e-010 -9.683 -9.721 -0.039 (0) - H[13C][18O]2O- 2.077e-010 1.900e-010 -9.683 -9.721 -0.039 (0) - H[13C]O[18O]2- 2.077e-010 1.900e-010 -9.683 -9.721 -0.039 (0) - [13C]O2[18O]-2 1.857e-010 1.301e-010 -9.731 -9.886 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.371 -135.370 0.001 (0) -[14C](4) 2.669e-015 - H[14C]O3- 2.156e-015 1.972e-015 -14.666 -14.705 -0.039 (0) - [14C]O2 4.486e-016 4.494e-016 -15.348 -15.347 0.001 (0) - CaH[14C]O3+ 4.553e-017 4.176e-017 -16.342 -16.379 -0.037 (0) - H[14C][18O]O2- 4.302e-018 3.935e-018 -17.366 -17.405 -0.039 (0) - H[14C]O[18O]O- 4.302e-018 3.935e-018 -17.366 -17.405 -0.039 (0) - H[14C]O2[18O]- 4.302e-018 3.935e-018 -17.366 -17.405 -0.039 (0) - Ca[14C]O3 2.496e-018 2.500e-018 -17.603 -17.602 0.001 (0) - [14C]O[18O] 1.866e-018 1.869e-018 -17.729 -17.728 0.001 (0) - [14C]O3-2 1.280e-018 8.969e-019 -17.893 -18.047 -0.155 (0) - CaH[14C]O2[18O]+ 9.084e-020 8.333e-020 -19.042 -19.079 -0.037 (0) - CaH[14C][18O]O2+ 9.084e-020 8.333e-020 -19.042 -19.079 -0.037 (0) - CaH[14C]O[18O]O+ 9.084e-020 8.333e-020 -19.042 -19.079 -0.037 (0) - Ca[14C]O2[18O] 1.494e-020 1.496e-020 -19.826 -19.825 0.001 (0) - H[14C][18O]O[18O]- 8.583e-021 7.852e-021 -20.066 -20.105 -0.039 (0) - H[14C]O[18O]2- 8.583e-021 7.852e-021 -20.066 -20.105 -0.039 (0) - H[14C][18O]2O- 8.583e-021 7.852e-021 -20.066 -20.105 -0.039 (0) - [14C]O2[18O]-2 7.664e-021 5.369e-021 -20.116 -20.270 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 5.329e-017 - O[18O] 5.318e-017 5.327e-017 -16.274 -16.274 0.001 (0) - [18O]2 5.305e-020 5.314e-020 -19.275 -19.275 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.12 -124.98 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.24 -20.75 -1.50 [14C][18O]2 - [14C]H4(g) -132.51 -135.37 -2.86 [14C]H4 - [14C]O2(g) -13.88 -15.35 -1.47 [14C]O2 - [14C]O[18O](g) -16.26 -18.05 -1.79 [14C]O[18O] - [18O]2(g) -16.98 -19.27 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.41 -12.25 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.56 -6.85 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.34 -4.15 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.24 -9.55 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.16 -123.02 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.10 -39.25 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.98 -13.87 -2.89 O2 - O[18O](g) -13.68 -16.57 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 18. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 17. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 5.5000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.46e-006 5.46e-006 1.09e-002 - Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.73e-005 - Ca[13C]O[18O]2(s) 6.91e-011 6.91e-011 1.38e-007 - Ca[13C][18O]3(s) 4.73e-014 4.73e-014 9.45e-011 - Ca[14C]O3(s) 2.08e-016 2.08e-016 4.17e-013 - Ca[14C]O2[18O](s) 1.28e-018 1.28e-018 2.57e-015 - Ca[14C]O[18O]2(s) 2.63e-021 2.63e-021 5.27e-018 - Ca[14C][18O]3(s) 1.80e-024 1.80e-024 3.60e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9947 permil - R(13C) 1.10808e-002 -8.8939 permil - R(14C) 4.21011e-013 35.804 pmc - R(18O) H2O(l) 1.99518e-003 -4.9962 permil - R(18O) OH- 1.92122e-003 -41.883 permil - R(18O) H3O+ 2.04132e-003 18.012 permil - R(18O) O2(aq) 1.99518e-003 -4.9962 permil - R(13C) CO2(aq) 1.10015e-002 -15.987 permil - R(14C) CO2(aq) 4.15002e-013 35.293 pmc - R(18O) CO2(aq) 2.07915e-003 36.878 permil - R(18O) HCO3- 1.99518e-003 -4.9962 permil - R(13C) HCO3- 1.10972e-002 -7.4261 permil - R(14C) HCO3- 4.22255e-013 35.909 pmc - R(18O) CO3-2 1.99518e-003 -4.9962 permil - R(13C) CO3-2 1.10812e-002 -8.8505 permil - R(14C) CO3-2 4.21044e-013 35.806 pmc - R(18O) Calcite 2.05262e-003 23.65 permil - R(13C) Calcite 1.11192e-002 -5.4601 permil - R(14C) Calcite 4.23929e-013 36.052 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2661e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7324e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.471e-005 6.453e-005 - [14C] 2.459e-015 2.452e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.117 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.985e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.445 -123.445 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.051e-008 6.061e-008 -7.218 -7.217 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 8.738e-040 - H2 4.369e-040 4.376e-040 -39.360 -39.359 0.001 (0) -O(0) 4.346e-014 - O2 2.165e-014 2.168e-014 -13.665 -13.664 0.001 (0) - O[18O] 8.637e-017 8.652e-017 -16.064 -16.063 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.404 -125.403 0.001 (0) -[13C](4) 6.471e-005 - H[13C]O3- 5.220e-005 4.776e-005 -4.282 -4.321 -0.039 (0) - [13C]O2 1.096e-005 1.097e-005 -4.960 -4.960 0.001 (0) - CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) - H[13C][18O]O2- 1.041e-007 9.528e-008 -6.982 -7.021 -0.039 (0) - H[13C]O[18O]O- 1.041e-007 9.528e-008 -6.982 -7.021 -0.039 (0) - H[13C]O2[18O]- 1.041e-007 9.528e-008 -6.982 -7.021 -0.039 (0) - Ca[13C]O3 6.051e-008 6.061e-008 -7.218 -7.217 0.001 (0) - [13C]O[18O] 4.556e-008 4.563e-008 -7.341 -7.341 0.001 (0) - [13C]O3-2 3.104e-008 2.175e-008 -7.508 -7.663 -0.155 (0) - CaH[13C][18O]O2+ 2.199e-009 2.017e-009 -8.658 -8.695 -0.037 (0) - CaH[13C]O2[18O]+ 2.199e-009 2.017e-009 -8.658 -8.695 -0.037 (0) - CaH[13C]O[18O]O+ 2.199e-009 2.017e-009 -8.658 -8.695 -0.037 (0) - Ca[13C]O2[18O] 3.622e-010 3.628e-010 -9.441 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 (0) - H[13C]O[18O]2- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 (0) - [13C]O2[18O]-2 1.858e-010 1.302e-010 -9.731 -9.886 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.827 -135.827 0.001 (0) -[14C](4) 2.459e-015 - H[14C]O3- 1.986e-015 1.817e-015 -14.702 -14.741 -0.039 (0) - [14C]O2 4.133e-016 4.140e-016 -15.384 -15.383 0.001 (0) - CaH[14C]O3+ 4.194e-017 3.847e-017 -16.377 -16.415 -0.037 (0) - H[14C][18O]O2- 3.963e-018 3.625e-018 -17.402 -17.441 -0.039 (0) - H[14C]O[18O]O- 3.963e-018 3.625e-018 -17.402 -17.441 -0.039 (0) - H[14C]O2[18O]- 3.963e-018 3.625e-018 -17.402 -17.441 -0.039 (0) - Ca[14C]O3 2.299e-018 2.303e-018 -17.638 -17.638 0.001 (0) - [14C]O[18O] 1.719e-018 1.721e-018 -17.765 -17.764 0.001 (0) - [14C]O3-2 1.179e-018 8.263e-019 -17.928 -18.083 -0.155 (0) - CaH[14C]O2[18O]+ 8.368e-020 7.676e-020 -19.077 -19.115 -0.037 (0) - CaH[14C][18O]O2+ 8.368e-020 7.676e-020 -19.077 -19.115 -0.037 (0) - CaH[14C]O[18O]O+ 8.368e-020 7.676e-020 -19.077 -19.115 -0.037 (0) - Ca[14C]O2[18O] 1.376e-020 1.379e-020 -19.861 -19.861 0.001 (0) - H[14C]O[18O]2- 7.907e-021 7.233e-021 -20.102 -20.141 -0.039 (0) - H[14C][18O]2O- 7.907e-021 7.233e-021 -20.102 -20.141 -0.039 (0) - H[14C][18O]O[18O]- 7.907e-021 7.233e-021 -20.102 -20.141 -0.039 (0) - [14C]O2[18O]-2 7.060e-021 4.946e-021 -20.151 -20.306 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 8.655e-017 - O[18O] 8.637e-017 8.652e-017 -16.064 -16.063 0.001 (0) - [18O]2 8.616e-020 8.631e-020 -19.065 -19.064 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.54 -125.40 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.28 -20.78 -1.50 [14C][18O]2 - [14C]H4(g) -132.97 -135.83 -2.86 [14C]H4 - [14C]O2(g) -13.91 -15.38 -1.47 [14C]O2 - [14C]O[18O](g) -16.30 -18.08 -1.79 [14C]O[18O] - [18O]2(g) -16.77 -19.06 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.44 -12.29 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.59 -6.89 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.38 -4.19 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.28 -9.59 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.58 -123.44 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.21 -39.36 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.77 -13.66 -2.89 O2 - O[18O](g) -13.47 -16.36 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 19. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 18. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 6.0000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.47e-006 5.47e-006 1.09e-002 - Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.73e-005 - Ca[13C]O[18O]2(s) 6.91e-011 6.91e-011 1.38e-007 - Ca[13C][18O]3(s) 4.73e-014 4.73e-014 9.46e-011 - Ca[14C]O3(s) 1.92e-016 1.92e-016 3.84e-013 - Ca[14C]O2[18O](s) 1.18e-018 1.18e-018 2.36e-015 - Ca[14C]O[18O]2(s) 2.43e-021 2.43e-021 4.85e-018 - Ca[14C][18O]3(s) 1.66e-024 1.66e-024 3.32e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9946 permil - R(13C) 1.10874e-002 -8.3046 permil - R(14C) 3.87850e-013 32.984 pmc - R(18O) H2O(l) 1.99518e-003 -4.9961 permil - R(18O) OH- 1.92122e-003 -41.883 permil - R(18O) H3O+ 2.04132e-003 18.012 permil - R(18O) O2(aq) 1.99518e-003 -4.9961 permil - R(13C) CO2(aq) 1.10080e-002 -15.402 permil - R(14C) CO2(aq) 3.82314e-013 32.513 pmc - R(18O) CO2(aq) 2.07915e-003 36.878 permil - R(18O) HCO3- 1.99518e-003 -4.9961 permil - R(13C) HCO3- 1.11038e-002 -6.8359 permil - R(14C) HCO3- 3.88995e-013 33.081 pmc - R(18O) CO3-2 1.99518e-003 -4.9961 permil - R(13C) CO3-2 1.10878e-002 -8.2611 permil - R(14C) CO3-2 3.87880e-013 32.986 pmc - R(18O) Calcite 2.05262e-003 23.65 permil - R(13C) Calcite 1.11258e-002 -4.8688 permil - R(14C) Calcite 3.90538e-013 33.212 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2677e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5596e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.475e-005 6.456e-005 - [14C] 2.265e-015 2.259e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.123 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.983e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.499 -123.498 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.055e-008 6.065e-008 -7.218 -7.217 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 8.474e-040 - H2 4.237e-040 4.244e-040 -39.373 -39.372 0.001 (0) -O(0) 4.621e-014 - O2 2.301e-014 2.305e-014 -13.638 -13.637 0.001 (0) - O[18O] 9.183e-017 9.198e-017 -16.037 -16.036 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.457 -125.456 0.001 (0) -[13C](4) 6.475e-005 - H[13C]O3- 5.223e-005 4.778e-005 -4.282 -4.321 -0.039 (0) - [13C]O2 1.096e-005 1.098e-005 -4.960 -4.959 0.001 (0) - CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 (0) - H[13C]O[18O]O- 1.042e-007 9.534e-008 -6.982 -7.021 -0.039 (0) - H[13C]O2[18O]- 1.042e-007 9.534e-008 -6.982 -7.021 -0.039 (0) - H[13C][18O]O2- 1.042e-007 9.534e-008 -6.982 -7.021 -0.039 (0) - Ca[13C]O3 6.055e-008 6.065e-008 -7.218 -7.217 0.001 (0) - [13C]O[18O] 4.559e-008 4.566e-008 -7.341 -7.340 0.001 (0) - [13C]O3-2 3.106e-008 2.176e-008 -7.508 -7.662 -0.155 (0) - CaH[13C]O2[18O]+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 (0) - CaH[13C]O[18O]O+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 (0) - CaH[13C][18O]O2+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 (0) - Ca[13C]O2[18O] 3.624e-010 3.630e-010 -9.441 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 (0) - H[13C]O[18O]2- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 (0) - [13C]O2[18O]-2 1.859e-010 1.302e-010 -9.731 -9.885 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.916 -135.916 0.001 (0) -[14C](4) 2.265e-015 - H[14C]O3- 1.830e-015 1.674e-015 -14.738 -14.776 -0.039 (0) - [14C]O2 3.807e-016 3.814e-016 -15.419 -15.419 0.001 (0) - CaH[14C]O3+ 3.864e-017 3.544e-017 -16.413 -16.450 -0.037 (0) - H[14C][18O]O2- 3.651e-018 3.340e-018 -17.438 -17.476 -0.039 (0) - H[14C]O[18O]O- 3.651e-018 3.340e-018 -17.438 -17.476 -0.039 (0) - H[14C]O2[18O]- 3.651e-018 3.340e-018 -17.438 -17.476 -0.039 (0) - Ca[14C]O3 2.118e-018 2.122e-018 -17.674 -17.673 0.001 (0) - [14C]O[18O] 1.583e-018 1.586e-018 -17.800 -17.800 0.001 (0) - [14C]O3-2 1.087e-018 7.612e-019 -17.964 -18.118 -0.155 (0) - CaH[14C]O2[18O]+ 7.709e-020 7.072e-020 -19.113 -19.150 -0.037 (0) - CaH[14C][18O]O2+ 7.709e-020 7.072e-020 -19.113 -19.150 -0.037 (0) - CaH[14C]O[18O]O+ 7.709e-020 7.072e-020 -19.113 -19.150 -0.037 (0) - Ca[14C]O2[18O] 1.268e-020 1.270e-020 -19.897 -19.896 0.001 (0) - H[14C][18O]2O- 7.284e-021 6.664e-021 -20.138 -20.176 -0.039 (0) - H[14C][18O]O[18O]- 7.284e-021 6.664e-021 -20.138 -20.176 -0.039 (0) - H[14C]O[18O]2- 7.284e-021 6.664e-021 -20.138 -20.176 -0.039 (0) - [14C]O2[18O]-2 6.504e-021 4.556e-021 -20.187 -20.341 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 9.201e-017 - O[18O] 9.183e-017 9.198e-017 -16.037 -16.036 0.001 (0) - [18O]2 9.161e-020 9.176e-020 -19.038 -19.037 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.60 -125.46 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.32 -20.82 -1.50 [14C][18O]2 - [14C]H4(g) -133.06 -135.92 -2.86 [14C]H4 - [14C]O2(g) -13.95 -15.42 -1.47 [14C]O2 - [14C]O[18O](g) -16.33 -18.12 -1.79 [14C]O[18O] - [18O]2(g) -16.75 -19.04 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.48 -12.32 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.63 -6.92 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.42 -4.22 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.31 -9.62 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.64 -123.50 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.22 -39.37 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.74 -13.64 -2.89 O2 - O[18O](g) -13.44 -16.34 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 20. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 19. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 6.5000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.47e-006 5.47e-006 1.09e-002 - Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.74e-005 - Ca[13C]O[18O]2(s) 6.92e-011 6.92e-011 1.38e-007 - Ca[13C][18O]3(s) 4.73e-014 4.73e-014 9.46e-011 - Ca[14C]O3(s) 1.77e-016 1.77e-016 3.54e-013 - Ca[14C]O2[18O](s) 1.09e-018 1.09e-018 2.18e-015 - Ca[14C]O[18O]2(s) 2.23e-021 2.23e-021 4.47e-018 - Ca[14C][18O]3(s) 1.53e-024 1.53e-024 3.06e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9944 permil - R(13C) 1.10934e-002 -7.7616 permil - R(14C) 3.57300e-013 30.386 pmc - R(18O) H2O(l) 1.99518e-003 -4.9959 permil - R(18O) OH- 1.92122e-003 -41.883 permil - R(18O) H3O+ 2.04132e-003 18.012 permil - R(18O) O2(aq) 1.99518e-003 -4.9959 permil - R(13C) CO2(aq) 1.10140e-002 -14.863 permil - R(14C) CO2(aq) 3.52201e-013 29.952 pmc - R(18O) CO2(aq) 2.07915e-003 36.878 permil - R(18O) HCO3- 1.99518e-003 -4.9959 permil - R(13C) HCO3- 1.11099e-002 -6.292 permil - R(14C) HCO3- 3.58355e-013 30.475 pmc - R(18O) CO3-2 1.99518e-003 -4.9959 permil - R(13C) CO3-2 1.10939e-002 -7.7181 permil - R(14C) CO3-2 3.57328e-013 30.388 pmc - R(18O) Calcite 2.05262e-003 23.65 permil - R(13C) Calcite 1.11319e-002 -4.3238 permil - R(14C) Calcite 3.59776e-013 30.596 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2654e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.1102e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7163e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.479e-005 6.460e-005 - [14C] 2.087e-015 2.081e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.116 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.000e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.443 -123.442 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.104e-006 1.012e-006 -5.957 -5.995 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.058e-008 6.068e-008 -7.218 -7.217 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 8.749e-040 - H2 4.374e-040 4.382e-040 -39.359 -39.358 0.001 (0) -O(0) 4.335e-014 - O2 2.159e-014 2.163e-014 -13.666 -13.665 0.001 (0) - O[18O] 8.615e-017 8.629e-017 -16.065 -16.064 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.401 -125.401 0.001 (0) -[13C](4) 6.479e-005 - H[13C]O3- 5.226e-005 4.781e-005 -4.282 -4.320 -0.039 (0) - [13C]O2 1.097e-005 1.099e-005 -4.960 -4.959 0.001 (0) - CaH[13C]O3+ 1.104e-006 1.012e-006 -5.957 -5.995 -0.037 (0) - H[13C]O2[18O]- 1.043e-007 9.539e-008 -6.982 -7.021 -0.039 (0) - H[13C][18O]O2- 1.043e-007 9.539e-008 -6.982 -7.021 -0.039 (0) - H[13C]O[18O]O- 1.043e-007 9.539e-008 -6.982 -7.021 -0.039 (0) - Ca[13C]O3 6.058e-008 6.068e-008 -7.218 -7.217 0.001 (0) - [13C]O[18O] 4.561e-008 4.568e-008 -7.341 -7.340 0.001 (0) - [13C]O3-2 3.108e-008 2.177e-008 -7.508 -7.662 -0.155 (0) - CaH[13C]O[18O]O+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) - CaH[13C][18O]O2+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) - CaH[13C]O2[18O]+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) - Ca[13C]O2[18O] 3.626e-010 3.632e-010 -9.441 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) - H[13C]O[18O]2- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) - [13C]O2[18O]-2 1.860e-010 1.303e-010 -9.730 -9.885 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.896 -135.896 0.001 (0) -[14C](4) 2.087e-015 - H[14C]O3- 1.686e-015 1.542e-015 -14.773 -14.812 -0.039 (0) - [14C]O2 3.507e-016 3.513e-016 -15.455 -15.454 0.001 (0) - CaH[14C]O3+ 3.559e-017 3.265e-017 -16.449 -16.486 -0.037 (0) - H[14C][18O]O2- 3.363e-018 3.077e-018 -17.473 -17.512 -0.039 (0) - H[14C]O[18O]O- 3.363e-018 3.077e-018 -17.473 -17.512 -0.039 (0) - H[14C]O2[18O]- 3.363e-018 3.077e-018 -17.473 -17.512 -0.039 (0) - Ca[14C]O3 1.951e-018 1.955e-018 -17.710 -17.709 0.001 (0) - [14C]O[18O] 1.458e-018 1.461e-018 -17.836 -17.835 0.001 (0) - [14C]O3-2 1.001e-018 7.012e-019 -18.000 -18.154 -0.155 (0) - CaH[14C]O2[18O]+ 7.102e-020 6.515e-020 -19.149 -19.186 -0.037 (0) - CaH[14C][18O]O2+ 7.102e-020 6.515e-020 -19.149 -19.186 -0.037 (0) - CaH[14C]O[18O]O+ 7.102e-020 6.515e-020 -19.149 -19.186 -0.037 (0) - Ca[14C]O2[18O] 1.168e-020 1.170e-020 -19.933 -19.932 0.001 (0) - H[14C][18O]O[18O]- 6.710e-021 6.139e-021 -20.173 -20.212 -0.039 (0) - H[14C]O[18O]2- 6.710e-021 6.139e-021 -20.173 -20.212 -0.039 (0) - H[14C][18O]2O- 6.710e-021 6.139e-021 -20.173 -20.212 -0.039 (0) - [14C]O2[18O]-2 5.991e-021 4.197e-021 -20.222 -20.377 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 8.632e-017 - O[18O] 8.615e-017 8.629e-017 -16.065 -16.064 0.001 (0) - [18O]2 8.594e-020 8.608e-020 -19.066 -19.065 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.54 -125.40 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.35 -20.85 -1.50 [14C][18O]2 - [14C]H4(g) -133.04 -135.90 -2.86 [14C]H4 - [14C]O2(g) -13.99 -15.45 -1.47 [14C]O2 - [14C]O[18O](g) -16.37 -18.15 -1.79 [14C]O[18O] - [18O]2(g) -16.77 -19.07 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.51 -12.36 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.66 -6.96 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.45 -4.26 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.35 -9.66 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.58 -123.44 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.21 -39.36 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.77 -13.67 -2.89 O2 - O[18O](g) -13.47 -16.37 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 21. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 20. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 7.0000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.47e-006 5.47e-006 1.09e-002 - Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.74e-005 - Ca[13C]O[18O]2(s) 6.92e-011 6.92e-011 1.38e-007 - Ca[13C][18O]3(s) 4.73e-014 4.73e-014 9.47e-011 - Ca[14C]O3(s) 1.63e-016 1.63e-016 3.26e-013 - Ca[14C]O2[18O](s) 1.00e-018 1.00e-018 2.01e-015 - Ca[14C]O[18O]2(s) 2.06e-021 2.06e-021 4.12e-018 - Ca[14C][18O]3(s) 1.41e-024 1.41e-024 2.82e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9943 permil - R(13C) 1.10990e-002 -7.2611 permil - R(14C) 3.29157e-013 27.992 pmc - R(18O) H2O(l) 1.99518e-003 -4.9958 permil - R(18O) OH- 1.92122e-003 -41.883 permil - R(18O) H3O+ 2.04132e-003 18.012 permil - R(18O) O2(aq) 1.99518e-003 -4.9958 permil - R(13C) CO2(aq) 1.10196e-002 -14.366 permil - R(14C) CO2(aq) 3.24459e-013 27.593 pmc - R(18O) CO2(aq) 2.07915e-003 36.878 permil - R(18O) HCO3- 1.99518e-003 -4.9958 permil - R(13C) HCO3- 1.11155e-002 -5.7908 permil - R(14C) HCO3- 3.30129e-013 28.075 pmc - R(18O) CO3-2 1.99518e-003 -4.9958 permil - R(13C) CO3-2 1.10995e-002 -7.2176 permil - R(14C) CO3-2 3.29182e-013 27.994 pmc - R(18O) Calcite 2.05262e-003 23.65 permil - R(13C) Calcite 1.11375e-002 -3.8217 permil - R(14C) Calcite 3.31438e-013 28.186 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2371e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 8.8818e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.771e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.482e-005 6.463e-005 - [14C] 1.922e-015 1.917e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.093 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.996e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.258 -123.258 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.061e-008 6.071e-008 -7.217 -7.217 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 9.732e-040 - H2 4.866e-040 4.874e-040 -39.313 -39.312 0.001 (0) -O(0) 3.504e-014 - O2 1.745e-014 1.748e-014 -13.758 -13.758 0.001 (0) - O[18O] 6.963e-017 6.974e-017 -16.157 -16.157 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.216 -125.215 0.001 (0) -[13C](4) 6.482e-005 - H[13C]O3- 5.228e-005 4.783e-005 -4.282 -4.320 -0.039 (0) - [13C]O2 1.097e-005 1.099e-005 -4.960 -4.959 0.001 (0) - CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 (0) - H[13C][18O]O2- 1.043e-007 9.544e-008 -6.982 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.043e-007 9.544e-008 -6.982 -7.020 -0.039 (0) - H[13C]O2[18O]- 1.043e-007 9.544e-008 -6.982 -7.020 -0.039 (0) - Ca[13C]O3 6.061e-008 6.071e-008 -7.217 -7.217 0.001 (0) - [13C]O[18O] 4.563e-008 4.571e-008 -7.341 -7.340 0.001 (0) - [13C]O3-2 3.109e-008 2.178e-008 -7.507 -7.662 -0.155 (0) - CaH[13C][18O]O2+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) - CaH[13C]O[18O]O+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.628e-010 3.634e-010 -9.440 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) - H[13C][18O]2O- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.861e-010 1.304e-010 -9.730 -9.885 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.747 -135.746 0.001 (0) -[14C](4) 1.922e-015 - H[14C]O3- 1.553e-015 1.421e-015 -14.809 -14.848 -0.039 (0) - [14C]O2 3.231e-016 3.236e-016 -15.491 -15.490 0.001 (0) - CaH[14C]O3+ 3.279e-017 3.008e-017 -16.484 -16.522 -0.037 (0) - H[14C][18O]O2- 3.098e-018 2.834e-018 -17.509 -17.548 -0.039 (0) - H[14C]O[18O]O- 3.098e-018 2.834e-018 -17.509 -17.548 -0.039 (0) - H[14C]O2[18O]- 3.098e-018 2.834e-018 -17.509 -17.548 -0.039 (0) - Ca[14C]O3 1.798e-018 1.801e-018 -17.745 -17.745 0.001 (0) - [14C]O[18O] 1.344e-018 1.346e-018 -17.872 -17.871 0.001 (0) - [14C]O3-2 9.221e-019 6.460e-019 -18.035 -18.190 -0.155 (0) - CaH[14C]O2[18O]+ 6.542e-020 6.002e-020 -19.184 -19.222 -0.037 (0) - CaH[14C][18O]O2+ 6.542e-020 6.002e-020 -19.184 -19.222 -0.037 (0) - CaH[14C]O[18O]O+ 6.542e-020 6.002e-020 -19.184 -19.222 -0.037 (0) - Ca[14C]O2[18O] 1.076e-020 1.078e-020 -19.968 -19.967 0.001 (0) - H[14C]O[18O]2- 6.181e-021 5.655e-021 -20.209 -20.248 -0.039 (0) - H[14C][18O]2O- 6.181e-021 5.655e-021 -20.209 -20.248 -0.039 (0) - H[14C][18O]O[18O]- 6.181e-021 5.655e-021 -20.209 -20.248 -0.039 (0) - [14C]O2[18O]-2 5.520e-021 3.867e-021 -20.258 -20.413 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 6.976e-017 - O[18O] 6.963e-017 6.974e-017 -16.157 -16.157 0.001 (0) - [18O]2 6.946e-020 6.957e-020 -19.158 -19.158 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.36 -125.22 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.39 -20.89 -1.50 [14C][18O]2 - [14C]H4(g) -132.89 -135.75 -2.86 [14C]H4 - [14C]O2(g) -14.02 -15.49 -1.47 [14C]O2 - [14C]O[18O](g) -16.40 -18.19 -1.79 [14C]O[18O] - [18O]2(g) -16.87 -19.16 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.55 -12.40 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.70 -7.00 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.49 -4.30 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.39 -9.70 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.40 -123.26 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.16 -39.31 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.87 -13.76 -2.89 O2 - O[18O](g) -13.57 -16.46 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 22. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 21. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 7.5000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.48e-006 5.48e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.74e-005 - Ca[13C]O[18O]2(s) 6.92e-011 6.92e-011 1.38e-007 - Ca[13C][18O]3(s) 4.74e-014 4.74e-014 9.47e-011 - Ca[14C]O3(s) 1.50e-016 1.50e-016 3.00e-013 - Ca[14C]O2[18O](s) 9.24e-019 9.24e-019 1.85e-015 - Ca[14C]O[18O]2(s) 1.90e-021 1.90e-021 3.79e-018 - Ca[14C][18O]3(s) 1.30e-024 1.30e-024 2.60e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9941 permil - R(13C) 1.11042e-002 -6.8 permil - R(14C) 3.03230e-013 25.787 pmc - R(18O) H2O(l) 1.99518e-003 -4.9957 permil - R(18O) OH- 1.92122e-003 -41.883 permil - R(18O) H3O+ 2.04132e-003 18.012 permil - R(18O) O2(aq) 1.99518e-003 -4.9957 permil - R(13C) CO2(aq) 1.10247e-002 -13.908 permil - R(14C) CO2(aq) 2.98902e-013 25.419 pmc - R(18O) CO2(aq) 2.07915e-003 36.878 permil - R(18O) HCO3- 1.99518e-003 -4.9957 permil - R(13C) HCO3- 1.11206e-002 -5.329 permil - R(14C) HCO3- 3.04125e-013 25.863 pmc - R(18O) CO3-2 1.99518e-003 -4.9957 permil - R(13C) CO3-2 1.11047e-002 -6.7565 permil - R(14C) CO3-2 3.03253e-013 25.789 pmc - R(18O) Calcite 2.05262e-003 23.651 permil - R(13C) Calcite 1.11426e-002 -3.3589 permil - R(14C) Calcite 3.05331e-013 25.966 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2577e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 4.4409e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6789e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.485e-005 6.466e-005 - [14C] 1.771e-015 1.766e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.135 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.982e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.591 -123.590 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.105e-006 1.013e-006 -5.957 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.064e-008 6.074e-008 -7.217 -7.217 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 8.036e-040 - H2 4.018e-040 4.025e-040 -39.396 -39.395 0.001 (0) -O(0) 5.138e-014 - O2 2.559e-014 2.563e-014 -13.592 -13.591 0.001 (0) - O[18O] 1.021e-016 1.023e-016 -15.991 -15.990 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.548 -125.548 0.001 (0) -[13C](4) 6.485e-005 - H[13C]O3- 5.231e-005 4.786e-005 -4.281 -4.320 -0.039 (0) - [13C]O2 1.098e-005 1.100e-005 -4.959 -4.959 0.001 (0) - CaH[13C]O3+ 1.105e-006 1.013e-006 -5.957 -5.994 -0.037 (0) - H[13C]O[18O]O- 1.044e-007 9.548e-008 -6.981 -7.020 -0.039 (0) - H[13C]O2[18O]- 1.044e-007 9.548e-008 -6.981 -7.020 -0.039 (0) - H[13C][18O]O2- 1.044e-007 9.548e-008 -6.981 -7.020 -0.039 (0) - Ca[13C]O3 6.064e-008 6.074e-008 -7.217 -7.217 0.001 (0) - [13C]O[18O] 4.565e-008 4.573e-008 -7.341 -7.340 0.001 (0) - [13C]O3-2 3.111e-008 2.179e-008 -7.507 -7.662 -0.155 (0) - CaH[13C]O2[18O]+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) - CaH[13C]O[18O]O+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.630e-010 3.636e-010 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.082e-010 1.905e-010 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.082e-010 1.905e-010 -9.681 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.082e-010 1.905e-010 -9.681 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.862e-010 1.304e-010 -9.730 -9.885 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.115 -136.115 0.001 (0) -[14C](4) 1.771e-015 - H[14C]O3- 1.431e-015 1.309e-015 -14.845 -14.883 -0.039 (0) - [14C]O2 2.977e-016 2.981e-016 -15.526 -15.526 0.001 (0) - CaH[14C]O3+ 3.021e-017 2.771e-017 -16.520 -16.557 -0.037 (0) - H[14C][18O]O2- 2.854e-018 2.611e-018 -17.545 -17.583 -0.039 (0) - H[14C]O[18O]O- 2.854e-018 2.611e-018 -17.545 -17.583 -0.039 (0) - H[14C]O2[18O]- 2.854e-018 2.611e-018 -17.545 -17.583 -0.039 (0) - Ca[14C]O3 1.656e-018 1.659e-018 -17.781 -17.780 0.001 (0) - [14C]O[18O] 1.238e-018 1.240e-018 -17.907 -17.907 0.001 (0) - [14C]O3-2 8.495e-019 5.951e-019 -18.071 -18.225 -0.155 (0) - CaH[14C]O2[18O]+ 6.027e-020 5.529e-020 -19.220 -19.257 -0.037 (0) - CaH[14C][18O]O2+ 6.027e-020 5.529e-020 -19.220 -19.257 -0.037 (0) - CaH[14C]O[18O]O+ 6.027e-020 5.529e-020 -19.220 -19.257 -0.037 (0) - Ca[14C]O2[18O] 9.912e-021 9.928e-021 -20.004 -20.003 0.001 (0) - H[14C][18O]2O- 5.695e-021 5.210e-021 -20.245 -20.283 -0.039 (0) - H[14C][18O]O[18O]- 5.695e-021 5.210e-021 -20.245 -20.283 -0.039 (0) - H[14C]O[18O]2- 5.695e-021 5.210e-021 -20.245 -20.283 -0.039 (0) - [14C]O2[18O]-2 5.085e-021 3.562e-021 -20.294 -20.448 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.023e-016 - O[18O] 1.021e-016 1.023e-016 -15.991 -15.990 0.001 (0) - [18O]2 1.019e-019 1.020e-019 -18.992 -18.991 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.69 -125.55 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.42 -20.93 -1.50 [14C][18O]2 - [14C]H4(g) -133.25 -136.11 -2.86 [14C]H4 - [14C]O2(g) -14.06 -15.53 -1.47 [14C]O2 - [14C]O[18O](g) -16.44 -18.23 -1.79 [14C]O[18O] - [18O]2(g) -16.70 -18.99 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.59 -12.43 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.73 -7.03 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.52 -4.33 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.42 -9.73 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.73 -123.59 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.25 -39.40 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.70 -13.59 -2.89 O2 - O[18O](g) -13.40 -16.29 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 23. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 22. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 8.0000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.48e-006 5.48e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.75e-005 - Ca[13C]O[18O]2(s) 6.92e-011 6.92e-011 1.38e-007 - Ca[13C][18O]3(s) 4.74e-014 4.74e-014 9.48e-011 - Ca[14C]O3(s) 1.38e-016 1.38e-016 2.76e-013 - Ca[14C]O2[18O](s) 8.51e-019 8.51e-019 1.70e-015 - Ca[14C]O[18O]2(s) 1.75e-021 1.75e-021 3.49e-018 - Ca[14C][18O]3(s) 1.20e-024 1.19e-024 2.39e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.994 permil - R(13C) 1.11089e-002 -6.3751 permil - R(14C) 2.79345e-013 23.756 pmc - R(18O) H2O(l) 1.99518e-003 -4.9955 permil - R(18O) OH- 1.92122e-003 -41.883 permil - R(18O) H3O+ 2.04132e-003 18.012 permil - R(18O) O2(aq) 1.99518e-003 -4.9955 permil - R(13C) CO2(aq) 1.10294e-002 -13.486 permil - R(14C) CO2(aq) 2.75358e-013 23.417 pmc - R(18O) CO2(aq) 2.07915e-003 36.878 permil - R(18O) HCO3- 1.99518e-003 -4.9955 permil - R(13C) HCO3- 1.11254e-002 -4.9035 permil - R(14C) HCO3- 2.80170e-013 23.826 pmc - R(18O) CO3-2 1.99518e-003 -4.9955 permil - R(13C) CO3-2 1.11094e-002 -6.3315 permil - R(14C) CO3-2 2.79366e-013 23.758 pmc - R(18O) Calcite 2.05262e-003 23.651 permil - R(13C) Calcite 1.11474e-002 -2.9325 permil - R(14C) Calcite 2.81281e-013 23.921 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2736e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.625e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.488e-005 6.469e-005 - [14C] 1.631e-015 1.627e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.173 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.983e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.897 -123.896 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.067e-008 6.077e-008 -7.217 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.739e-040 - H2 3.369e-040 3.375e-040 -39.472 -39.472 0.001 (0) -O(0) 7.308e-014 - O2 3.639e-014 3.645e-014 -13.439 -13.438 0.001 (0) - O[18O] 1.452e-016 1.455e-016 -15.838 -15.837 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.854 -125.854 0.001 (0) -[13C](4) 6.488e-005 - H[13C]O3- 5.233e-005 4.788e-005 -4.281 -4.320 -0.039 (0) - [13C]O2 1.098e-005 1.100e-005 -4.959 -4.959 0.001 (0) - CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.044e-007 9.552e-008 -6.981 -7.020 -0.039 (0) - H[13C][18O]O2- 1.044e-007 9.552e-008 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.044e-007 9.552e-008 -6.981 -7.020 -0.039 (0) - Ca[13C]O3 6.067e-008 6.077e-008 -7.217 -7.216 0.001 (0) - [13C]O[18O] 4.567e-008 4.575e-008 -7.340 -7.340 0.001 (0) - [13C]O3-2 3.112e-008 2.180e-008 -7.507 -7.662 -0.155 (0) - CaH[13C]O[18O]O+ 2.205e-009 2.022e-009 -8.657 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.205e-009 2.022e-009 -8.657 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.205e-009 2.022e-009 -8.657 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.631e-010 3.637e-010 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.863e-010 1.305e-010 -9.730 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.457 -136.456 0.001 (0) -[14C](4) 1.631e-015 - H[14C]O3- 1.318e-015 1.206e-015 -14.880 -14.919 -0.039 (0) - [14C]O2 2.742e-016 2.747e-016 -15.562 -15.561 0.001 (0) - CaH[14C]O3+ 2.783e-017 2.553e-017 -16.556 -16.593 -0.037 (0) - H[14C][18O]O2- 2.629e-018 2.405e-018 -17.580 -17.619 -0.039 (0) - H[14C]O[18O]O- 2.629e-018 2.405e-018 -17.580 -17.619 -0.039 (0) - H[14C]O2[18O]- 2.629e-018 2.405e-018 -17.580 -17.619 -0.039 (0) - Ca[14C]O3 1.526e-018 1.528e-018 -17.817 -17.816 0.001 (0) - [14C]O[18O] 1.140e-018 1.142e-018 -17.943 -17.942 0.001 (0) - [14C]O3-2 7.826e-019 5.482e-019 -18.106 -18.261 -0.155 (0) - CaH[14C]O2[18O]+ 5.552e-020 5.093e-020 -19.256 -19.293 -0.037 (0) - CaH[14C][18O]O2+ 5.552e-020 5.093e-020 -19.256 -19.293 -0.037 (0) - CaH[14C]O[18O]O+ 5.552e-020 5.093e-020 -19.256 -19.293 -0.037 (0) - Ca[14C]O2[18O] 9.131e-021 9.146e-021 -20.039 -20.039 0.001 (0) - H[14C][18O]O[18O]- 5.246e-021 4.799e-021 -20.280 -20.319 -0.039 (0) - H[14C]O[18O]2- 5.246e-021 4.799e-021 -20.280 -20.319 -0.039 (0) - H[14C][18O]2O- 5.246e-021 4.799e-021 -20.280 -20.319 -0.039 (0) - [14C]O2[18O]-2 4.684e-021 3.282e-021 -20.329 -20.484 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.455e-016 - O[18O] 1.452e-016 1.455e-016 -15.838 -15.837 0.001 (0) - [18O]2 1.449e-019 1.451e-019 -18.839 -18.838 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.99 -125.85 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.46 -20.96 -1.50 [14C][18O]2 - [14C]H4(g) -133.60 -136.46 -2.86 [14C]H4 - [14C]O2(g) -14.09 -15.56 -1.47 [14C]O2 - [14C]O[18O](g) -16.47 -18.26 -1.79 [14C]O[18O] - [18O]2(g) -16.55 -18.84 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.62 -12.47 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.77 -7.07 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.56 -4.37 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.46 -9.77 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.04 -123.90 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.32 -39.47 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.55 -13.44 -2.89 O2 - O[18O](g) -13.25 -16.14 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 24. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 23. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 8.5000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.48e-006 5.48e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.75e-005 - Ca[13C]O[18O]2(s) 6.93e-011 6.93e-011 1.39e-007 - Ca[13C][18O]3(s) 4.74e-014 4.74e-014 9.48e-011 - Ca[14C]O3(s) 1.27e-016 1.27e-016 2.55e-013 - Ca[14C]O2[18O](s) 7.84e-019 7.84e-019 1.57e-015 - Ca[14C]O[18O]2(s) 1.61e-021 1.61e-021 3.22e-018 - Ca[14C][18O]3(s) 1.10e-024 1.10e-024 2.20e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9939 permil - R(13C) 1.11133e-002 -5.9835 permil - R(14C) 2.57341e-013 21.885 pmc - R(18O) H2O(l) 1.99518e-003 -4.9954 permil - R(18O) OH- 1.92122e-003 -41.883 permil - R(18O) H3O+ 2.04132e-003 18.012 permil - R(18O) O2(aq) 1.99518e-003 -4.9954 permil - R(13C) CO2(aq) 1.10338e-002 -13.097 permil - R(14C) CO2(aq) 2.53668e-013 21.573 pmc - R(18O) CO2(aq) 2.07915e-003 36.878 permil - R(18O) HCO3- 1.99518e-003 -4.9954 permil - R(13C) HCO3- 1.11298e-002 -4.5113 permil - R(14C) HCO3- 2.58101e-013 21.949 pmc - R(18O) CO3-2 1.99518e-003 -4.9954 permil - R(13C) CO3-2 1.11138e-002 -5.9399 permil - R(14C) CO3-2 2.57361e-013 21.887 pmc - R(18O) Calcite 2.05262e-003 23.651 permil - R(13C) Calcite 1.11518e-002 -2.5396 permil - R(14C) Calcite 2.59125e-013 22.037 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2543e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6815e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.490e-005 6.471e-005 - [14C] 1.503e-015 1.499e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.161 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.001e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.797 -123.796 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.105e-006 1.014e-006 -5.956 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.069e-008 6.079e-008 -7.217 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.137e-040 - H2 3.568e-040 3.574e-040 -39.448 -39.447 0.001 (0) -O(0) 6.515e-014 - O2 3.245e-014 3.250e-014 -13.489 -13.488 0.001 (0) - O[18O] 1.295e-016 1.297e-016 -15.888 -15.887 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.754 -125.754 0.001 (0) -[13C](4) 6.490e-005 - H[13C]O3- 5.235e-005 4.789e-005 -4.281 -4.320 -0.039 (0) - [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.105e-006 1.014e-006 -5.956 -5.994 -0.037 (0) - H[13C][18O]O2- 1.044e-007 9.556e-008 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.044e-007 9.556e-008 -6.981 -7.020 -0.039 (0) - H[13C]O2[18O]- 1.044e-007 9.556e-008 -6.981 -7.020 -0.039 (0) - Ca[13C]O3 6.069e-008 6.079e-008 -7.217 -7.216 0.001 (0) - [13C]O[18O] 4.569e-008 4.577e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.113e-008 2.181e-008 -7.507 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.206e-009 2.023e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.206e-009 2.023e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O[18O]O+ 2.206e-009 2.023e-009 -8.656 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.633e-010 3.639e-010 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.863e-010 1.305e-010 -9.730 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.393 -136.392 0.001 (0) -[14C](4) 1.503e-015 - H[14C]O3- 1.214e-015 1.111e-015 -14.916 -14.954 -0.039 (0) - [14C]O2 2.526e-016 2.530e-016 -15.598 -15.597 0.001 (0) - CaH[14C]O3+ 2.564e-017 2.352e-017 -16.591 -16.629 -0.037 (0) - H[14C][18O]O2- 2.422e-018 2.216e-018 -17.616 -17.654 -0.039 (0) - H[14C]O[18O]O- 2.422e-018 2.216e-018 -17.616 -17.654 -0.039 (0) - H[14C]O2[18O]- 2.422e-018 2.216e-018 -17.616 -17.654 -0.039 (0) - Ca[14C]O3 1.405e-018 1.408e-018 -17.852 -17.851 0.001 (0) - [14C]O[18O] 1.050e-018 1.052e-018 -17.979 -17.978 0.001 (0) - [14C]O3-2 7.209e-019 5.051e-019 -18.142 -18.297 -0.155 (0) - CaH[14C]O2[18O]+ 5.115e-020 4.692e-020 -19.291 -19.329 -0.037 (0) - CaH[14C][18O]O2+ 5.115e-020 4.692e-020 -19.291 -19.329 -0.037 (0) - CaH[14C]O[18O]O+ 5.115e-020 4.692e-020 -19.291 -19.329 -0.037 (0) - Ca[14C]O2[18O] 8.412e-021 8.426e-021 -20.075 -20.074 0.001 (0) - H[14C]O[18O]2- 4.833e-021 4.421e-021 -20.316 -20.354 -0.039 (0) - H[14C][18O]2O- 4.833e-021 4.421e-021 -20.316 -20.354 -0.039 (0) - H[14C][18O]O[18O]- 4.833e-021 4.421e-021 -20.316 -20.354 -0.039 (0) - [14C]O2[18O]-2 4.315e-021 3.023e-021 -20.365 -20.520 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.297e-016 - O[18O] 1.295e-016 1.297e-016 -15.888 -15.887 0.001 (0) - [18O]2 1.292e-019 1.294e-019 -18.889 -18.888 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.89 -125.75 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.49 -21.00 -1.50 [14C][18O]2 - [14C]H4(g) -133.53 -136.39 -2.86 [14C]H4 - [14C]O2(g) -14.13 -15.60 -1.47 [14C]O2 - [14C]O[18O](g) -16.51 -18.30 -1.79 [14C]O[18O] - [18O]2(g) -16.60 -18.89 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.66 -12.50 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.80 -7.10 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.59 -4.40 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.49 -9.80 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.94 -123.80 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.30 -39.45 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.60 -13.49 -2.89 O2 - O[18O](g) -13.30 -16.19 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 25. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 24. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 9.0000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.48e-006 5.48e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.75e-005 - Ca[13C]O[18O]2(s) 6.93e-011 6.93e-011 1.39e-007 - Ca[13C][18O]3(s) 4.74e-014 4.74e-014 9.48e-011 - Ca[14C]O3(s) 1.17e-016 1.17e-016 2.35e-013 - Ca[14C]O2[18O](s) 7.22e-019 7.22e-019 1.44e-015 - Ca[14C]O[18O]2(s) 1.48e-021 1.48e-021 2.97e-018 - Ca[14C][18O]3(s) 1.01e-024 1.01e-024 2.03e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9937 permil - R(13C) 1.11173e-002 -5.6227 permil - R(14C) 2.37071e-013 20.161 pmc - R(18O) H2O(l) 1.99518e-003 -4.9952 permil - R(18O) OH- 1.92122e-003 -41.882 permil - R(18O) H3O+ 2.04132e-003 18.013 permil - R(18O) O2(aq) 1.99518e-003 -4.9952 permil - R(13C) CO2(aq) 1.10378e-002 -12.739 permil - R(14C) CO2(aq) 2.33687e-013 19.873 pmc - R(18O) CO2(aq) 2.07915e-003 36.879 permil - R(18O) HCO3- 1.99518e-003 -4.9952 permil - R(13C) HCO3- 1.11338e-002 -4.15 permil - R(14C) HCO3- 2.37771e-013 20.221 pmc - R(18O) CO3-2 1.99518e-003 -4.9952 permil - R(13C) CO3-2 1.11178e-002 -5.5791 permil - R(14C) CO3-2 2.37089e-013 20.163 pmc - R(18O) Calcite 2.05262e-003 23.651 permil - R(13C) Calcite 1.11559e-002 -2.1775 permil - R(14C) Calcite 2.38714e-013 20.301 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2973e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.9984e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8339e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.493e-005 6.474e-005 - [14C] 1.385e-015 1.380e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.153 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.004e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.739 -123.739 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.071e-008 6.081e-008 -7.217 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.377e-040 - H2 3.689e-040 3.695e-040 -39.433 -39.432 0.001 (0) -O(0) 6.097e-014 - O2 3.036e-014 3.041e-014 -13.518 -13.517 0.001 (0) - O[18O] 1.212e-016 1.214e-016 -15.917 -15.916 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.697 -125.696 0.001 (0) -[13C](4) 6.493e-005 - H[13C]O3- 5.237e-005 4.791e-005 -4.281 -4.320 -0.039 (0) - [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 (0) - H[13C]O[18O]O- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 (0) - H[13C]O2[18O]- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 (0) - H[13C][18O]O2- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 (0) - Ca[13C]O3 6.071e-008 6.081e-008 -7.217 -7.216 0.001 (0) - [13C]O[18O] 4.571e-008 4.578e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.114e-008 2.182e-008 -7.507 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O[18O]O+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.634e-010 3.640e-010 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.864e-010 1.306e-010 -9.730 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.371 -136.370 0.001 (0) -[14C](4) 1.385e-015 - H[14C]O3- 1.118e-015 1.023e-015 -14.951 -14.990 -0.039 (0) - [14C]O2 2.327e-016 2.331e-016 -15.633 -15.632 0.001 (0) - CaH[14C]O3+ 2.362e-017 2.166e-017 -16.627 -16.664 -0.037 (0) - H[14C][18O]O2- 2.231e-018 2.041e-018 -17.651 -17.690 -0.039 (0) - H[14C]O[18O]O- 2.231e-018 2.041e-018 -17.651 -17.690 -0.039 (0) - H[14C]O2[18O]- 2.231e-018 2.041e-018 -17.651 -17.690 -0.039 (0) - Ca[14C]O3 1.295e-018 1.297e-018 -17.888 -17.887 0.001 (0) - [14C]O[18O] 9.677e-019 9.693e-019 -18.014 -18.014 0.001 (0) - [14C]O3-2 6.641e-019 4.653e-019 -18.178 -18.332 -0.155 (0) - CaH[14C]O2[18O]+ 4.712e-020 4.322e-020 -19.327 -19.364 -0.037 (0) - CaH[14C][18O]O2+ 4.712e-020 4.322e-020 -19.327 -19.364 -0.037 (0) - CaH[14C]O[18O]O+ 4.712e-020 4.322e-020 -19.327 -19.364 -0.037 (0) - Ca[14C]O2[18O] 7.749e-021 7.762e-021 -20.111 -20.110 0.001 (0) - H[14C][18O]2O- 4.452e-021 4.073e-021 -20.351 -20.390 -0.039 (0) - H[14C][18O]O[18O]- 4.452e-021 4.073e-021 -20.351 -20.390 -0.039 (0) - H[14C]O[18O]2- 4.452e-021 4.073e-021 -20.351 -20.390 -0.039 (0) - [14C]O2[18O]-2 3.975e-021 2.785e-021 -20.401 -20.555 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.214e-016 - O[18O] 1.212e-016 1.214e-016 -15.917 -15.916 0.001 (0) - [18O]2 1.209e-019 1.211e-019 -18.918 -18.917 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.84 -125.70 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.53 -21.03 -1.50 [14C][18O]2 - [14C]H4(g) -133.51 -136.37 -2.86 [14C]H4 - [14C]O2(g) -14.16 -15.63 -1.47 [14C]O2 - [14C]O[18O](g) -16.55 -18.33 -1.79 [14C]O[18O] - [18O]2(g) -16.63 -18.92 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.69 -12.54 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.84 -7.14 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.63 -4.44 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.53 -9.84 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.88 -123.74 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.28 -39.43 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.62 -13.52 -2.89 O2 - O[18O](g) -13.32 -16.22 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 26. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 25. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 9.5000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.48e-006 5.48e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.75e-005 - Ca[13C]O[18O]2(s) 6.93e-011 6.93e-011 1.39e-007 - Ca[13C][18O]3(s) 4.74e-014 4.74e-014 9.49e-011 - Ca[14C]O3(s) 1.08e-016 1.08e-016 2.16e-013 - Ca[14C]O2[18O](s) 6.66e-019 6.66e-019 1.33e-015 - Ca[14C]O[18O]2(s) 1.37e-021 1.37e-021 2.73e-018 - Ca[14C][18O]3(s) 9.35e-025 9.34e-025 1.87e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9936 permil - R(13C) 1.11211e-002 -5.2902 permil - R(14C) 2.18397e-013 18.573 pmc - R(18O) H2O(l) 1.99518e-003 -4.9951 permil - R(18O) OH- 1.92122e-003 -41.882 permil - R(18O) H3O+ 2.04132e-003 18.013 permil - R(18O) O2(aq) 1.99518e-003 -4.9951 permil - R(13C) CO2(aq) 1.10415e-002 -12.409 permil - R(14C) CO2(aq) 2.15280e-013 18.308 pmc - R(18O) CO2(aq) 2.07915e-003 36.879 permil - R(18O) HCO3- 1.99518e-003 -4.9951 permil - R(13C) HCO3- 1.11375e-002 -3.817 permil - R(14C) HCO3- 2.19042e-013 18.628 pmc - R(18O) CO3-2 1.99518e-003 -4.9951 permil - R(13C) CO3-2 1.11215e-002 -5.2466 permil - R(14C) CO3-2 2.18414e-013 18.574 pmc - R(18O) Calcite 2.05263e-003 23.651 permil - R(13C) Calcite 1.11596e-002 -1.8439 permil - R(14C) Calcite 2.19911e-013 18.702 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2389e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.4401e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.642e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.495e-005 6.476e-005 - [14C] 1.275e-015 1.272e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.184 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.010e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.987 -123.986 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.073e-008 6.083e-008 -7.217 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.399e-040 - H2 3.199e-040 3.205e-040 -39.495 -39.494 0.001 (0) -O(0) 8.104e-014 - O2 4.036e-014 4.043e-014 -13.394 -13.393 0.001 (0) - O[18O] 1.611e-016 1.613e-016 -15.793 -15.792 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.944 -125.943 0.001 (0) -[13C](4) 6.495e-005 - H[13C]O3- 5.239e-005 4.793e-005 -4.281 -4.319 -0.039 (0) - [13C]O2 1.100e-005 1.101e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 (0) - H[13C][18O]O2- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 (0) - Ca[13C]O3 6.073e-008 6.083e-008 -7.217 -7.216 0.001 (0) - [13C]O[18O] 4.572e-008 4.580e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.115e-008 2.183e-008 -7.506 -7.661 -0.155 (0) - CaH[13C]O[18O]O+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.635e-010 3.641e-010 -9.439 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.865e-010 1.306e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.654 -136.653 0.001 (0) -[14C](4) 1.275e-015 - H[14C]O3- 1.030e-015 9.426e-016 -14.987 -15.026 -0.039 (0) - [14C]O2 2.144e-016 2.147e-016 -15.669 -15.668 0.001 (0) - CaH[14C]O3+ 2.176e-017 1.996e-017 -16.662 -16.700 -0.037 (0) - H[14C][18O]O2- 2.056e-018 1.881e-018 -17.687 -17.726 -0.039 (0) - H[14C]O[18O]O- 2.056e-018 1.881e-018 -17.687 -17.726 -0.039 (0) - H[14C]O2[18O]- 2.056e-018 1.881e-018 -17.687 -17.726 -0.039 (0) - Ca[14C]O3 1.193e-018 1.195e-018 -17.923 -17.923 0.001 (0) - [14C]O[18O] 8.915e-019 8.929e-019 -18.050 -18.049 0.001 (0) - [14C]O3-2 6.118e-019 4.286e-019 -18.213 -18.368 -0.155 (0) - CaH[14C]O2[18O]+ 4.341e-020 3.982e-020 -19.362 -19.400 -0.037 (0) - CaH[14C][18O]O2+ 4.341e-020 3.982e-020 -19.362 -19.400 -0.037 (0) - CaH[14C]O[18O]O+ 4.341e-020 3.982e-020 -19.362 -19.400 -0.037 (0) - Ca[14C]O2[18O] 7.139e-021 7.151e-021 -20.146 -20.146 0.001 (0) - H[14C][18O]O[18O]- 4.101e-021 3.752e-021 -20.387 -20.426 -0.039 (0) - H[14C]O[18O]2- 4.101e-021 3.752e-021 -20.387 -20.426 -0.039 (0) - H[14C][18O]2O- 4.101e-021 3.752e-021 -20.387 -20.426 -0.039 (0) - [14C]O2[18O]-2 3.662e-021 2.566e-021 -20.436 -20.591 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.614e-016 - O[18O] 1.611e-016 1.613e-016 -15.793 -15.792 0.001 (0) - [18O]2 1.607e-019 1.609e-019 -18.794 -18.793 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.08 -125.94 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.56 -21.07 -1.50 [14C][18O]2 - [14C]H4(g) -133.79 -136.65 -2.86 [14C]H4 - [14C]O2(g) -14.20 -15.67 -1.47 [14C]O2 - [14C]O[18O](g) -16.58 -18.37 -1.79 [14C]O[18O] - [18O]2(g) -16.50 -18.79 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.73 -12.57 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.88 -7.17 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.67 -4.47 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.56 -9.87 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.13 -123.99 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.34 -39.49 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.50 -13.39 -2.89 O2 - O[18O](g) -13.20 -16.09 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 27. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 26. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.0000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.76e-005 - Ca[13C]O[18O]2(s) 6.93e-011 6.93e-011 1.39e-007 - Ca[13C][18O]3(s) 4.74e-014 4.74e-014 9.49e-011 - Ca[14C]O3(s) 9.96e-017 9.96e-017 1.99e-013 - Ca[14C]O2[18O](s) 6.13e-019 6.13e-019 1.23e-015 - Ca[14C]O[18O]2(s) 1.26e-021 1.26e-021 2.52e-018 - Ca[14C][18O]3(s) 8.61e-025 8.60e-025 1.72e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9934 permil - R(13C) 1.11245e-002 -4.9838 permil - R(14C) 2.01194e-013 17.11 pmc - R(18O) H2O(l) 1.99518e-003 -4.995 permil - R(18O) OH- 1.92122e-003 -41.882 permil - R(18O) H3O+ 2.04132e-003 18.013 permil - R(18O) O2(aq) 1.99518e-003 -4.995 permil - R(13C) CO2(aq) 1.10449e-002 -12.105 permil - R(14C) CO2(aq) 1.98323e-013 16.866 pmc - R(18O) CO2(aq) 2.07915e-003 36.879 permil - R(18O) HCO3- 1.99518e-003 -4.995 permil - R(13C) HCO3- 1.11410e-002 -3.5101 permil - R(14C) HCO3- 2.01788e-013 17.161 pmc - R(18O) CO3-2 1.99518e-003 -4.995 permil - R(13C) CO3-2 1.11250e-002 -4.9402 permil - R(14C) CO3-2 2.01210e-013 17.111 pmc - R(18O) Calcite 2.05263e-003 23.651 permil - R(13C) Calcite 1.11630e-002 -1.5364 permil - R(14C) Calcite 2.02589e-013 17.229 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2761e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.647e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.497e-005 6.478e-005 - [14C] 1.175e-015 1.172e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.199 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.023e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.106 -124.106 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.972e-040 - H2 2.986e-040 2.991e-040 -39.525 -39.524 0.001 (0) -O(0) 9.303e-014 - O2 4.633e-014 4.641e-014 -13.334 -13.333 0.001 (0) - O[18O] 1.849e-016 1.852e-016 -15.733 -15.732 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.063 -126.063 0.001 (0) -[13C](4) 6.497e-005 - H[13C]O3- 5.240e-005 4.794e-005 -4.281 -4.319 -0.039 (0) - [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) - H[13C][18O]O2- 1.046e-007 9.565e-008 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-007 9.565e-008 -6.981 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.046e-007 9.565e-008 -6.981 -7.019 -0.039 (0) - Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 (0) - [13C]O[18O] 4.574e-008 4.581e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.116e-008 2.183e-008 -7.506 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O[18O]O+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.636e-010 3.642e-010 -9.439 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.809 -136.808 0.001 (0) -[14C](4) 1.175e-015 - H[14C]O3- 9.491e-016 8.683e-016 -15.023 -15.061 -0.039 (0) - [14C]O2 1.975e-016 1.978e-016 -15.704 -15.704 0.001 (0) - CaH[14C]O3+ 2.004e-017 1.839e-017 -16.698 -16.736 -0.037 (0) - H[14C][18O]O2- 1.894e-018 1.732e-018 -17.723 -17.761 -0.039 (0) - H[14C]O[18O]O- 1.894e-018 1.732e-018 -17.723 -17.761 -0.039 (0) - H[14C]O2[18O]- 1.894e-018 1.732e-018 -17.723 -17.761 -0.039 (0) - Ca[14C]O3 1.099e-018 1.101e-018 -17.959 -17.958 0.001 (0) - [14C]O[18O] 8.212e-019 8.226e-019 -18.086 -18.085 0.001 (0) - [14C]O3-2 5.636e-019 3.949e-019 -18.249 -18.404 -0.155 (0) - CaH[14C]O2[18O]+ 3.999e-020 3.668e-020 -19.398 -19.436 -0.037 (0) - CaH[14C][18O]O2+ 3.999e-020 3.668e-020 -19.398 -19.436 -0.037 (0) - CaH[14C]O[18O]O+ 3.999e-020 3.668e-020 -19.398 -19.436 -0.037 (0) - Ca[14C]O2[18O] 6.577e-021 6.587e-021 -20.182 -20.181 0.001 (0) - H[14C]O[18O]2- 3.778e-021 3.457e-021 -20.423 -20.461 -0.039 (0) - H[14C][18O]2O- 3.778e-021 3.457e-021 -20.423 -20.461 -0.039 (0) - H[14C][18O]O[18O]- 3.778e-021 3.457e-021 -20.423 -20.461 -0.039 (0) - [14C]O2[18O]-2 3.374e-021 2.363e-021 -20.472 -20.626 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.852e-016 - O[18O] 1.849e-016 1.852e-016 -15.733 -15.732 0.001 (0) - [18O]2 1.844e-019 1.847e-019 -18.734 -18.733 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.20 -126.06 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.60 -21.10 -1.50 [14C][18O]2 - [14C]H4(g) -133.95 -136.81 -2.86 [14C]H4 - [14C]O2(g) -14.24 -15.70 -1.47 [14C]O2 - [14C]O[18O](g) -16.62 -18.40 -1.79 [14C]O[18O] - [18O]2(g) -16.44 -18.73 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.76 -12.61 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.91 -7.21 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.70 -4.51 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.60 -9.91 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.25 -124.11 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.37 -39.52 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.44 -13.33 -2.89 O2 - O[18O](g) -13.14 -16.03 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 28. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 27. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.0500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.76e-005 - Ca[13C]O[18O]2(s) 6.94e-011 6.94e-011 1.39e-007 - Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.49e-011 - Ca[14C]O3(s) 9.17e-017 9.17e-017 1.83e-013 - Ca[14C]O2[18O](s) 5.65e-019 5.65e-019 1.13e-015 - Ca[14C]O[18O]2(s) 1.16e-021 1.16e-021 2.32e-018 - Ca[14C][18O]3(s) 7.93e-025 7.92e-025 1.59e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9933 permil - R(13C) 1.11276e-002 -4.7014 permil - R(14C) 1.85346e-013 15.762 pmc - R(18O) H2O(l) 1.99518e-003 -4.9948 permil - R(18O) OH- 1.92122e-003 -41.882 permil - R(18O) H3O+ 2.04132e-003 18.013 permil - R(18O) O2(aq) 1.99518e-003 -4.9948 permil - R(13C) CO2(aq) 1.10480e-002 -11.824 permil - R(14C) CO2(aq) 1.82701e-013 15.537 pmc - R(18O) CO2(aq) 2.07915e-003 36.879 permil - R(18O) HCO3- 1.99518e-003 -4.9948 permil - R(13C) HCO3- 1.11441e-002 -3.2274 permil - R(14C) HCO3- 1.85894e-013 15.809 pmc - R(18O) CO3-2 1.99518e-003 -4.9948 permil - R(13C) CO3-2 1.11281e-002 -4.6578 permil - R(14C) CO3-2 1.85360e-013 15.763 pmc - R(18O) Calcite 2.05263e-003 23.651 permil - R(13C) Calcite 1.11662e-002 -1.2531 permil - R(14C) Calcite 1.86631e-013 15.871 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2453e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 2.2204e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.714e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.499e-005 6.480e-005 - [14C] 1.082e-015 1.079e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.204 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.027e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.145 -124.144 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.842e-040 - H2 2.921e-040 2.926e-040 -39.534 -39.534 0.001 (0) -O(0) 9.724e-014 - O2 4.843e-014 4.850e-014 -13.315 -13.314 0.001 (0) - O[18O] 1.932e-016 1.936e-016 -15.714 -15.713 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.102 -126.101 0.001 (0) -[13C](4) 6.499e-005 - H[13C]O3- 5.242e-005 4.796e-005 -4.281 -4.319 -0.039 (0) - [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 (0) - H[13C][18O]O2- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 (0) - Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 (0) - [13C]O[18O] 4.575e-008 4.582e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.117e-008 2.184e-008 -7.506 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.637e-010 3.643e-010 -9.439 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.883 -136.882 0.001 (0) -[14C](4) 1.082e-015 - H[14C]O3- 8.744e-016 7.999e-016 -15.058 -15.097 -0.039 (0) - [14C]O2 1.819e-016 1.822e-016 -15.740 -15.739 0.001 (0) - CaH[14C]O3+ 1.846e-017 1.694e-017 -16.734 -16.771 -0.037 (0) - H[14C][18O]O2- 1.745e-018 1.596e-018 -17.758 -17.797 -0.039 (0) - H[14C]O[18O]O- 1.745e-018 1.596e-018 -17.758 -17.797 -0.039 (0) - H[14C]O2[18O]- 1.745e-018 1.596e-018 -17.758 -17.797 -0.039 (0) - Ca[14C]O3 1.012e-018 1.014e-018 -17.995 -17.994 0.001 (0) - [14C]O[18O] 7.565e-019 7.578e-019 -18.121 -18.120 0.001 (0) - [14C]O3-2 5.192e-019 3.638e-019 -18.285 -18.439 -0.155 (0) - CaH[14C]O2[18O]+ 3.684e-020 3.379e-020 -19.434 -19.471 -0.037 (0) - CaH[14C][18O]O2+ 3.684e-020 3.379e-020 -19.434 -19.471 -0.037 (0) - CaH[14C]O[18O]O+ 3.684e-020 3.379e-020 -19.434 -19.471 -0.037 (0) - Ca[14C]O2[18O] 6.059e-021 6.068e-021 -20.218 -20.217 0.001 (0) - H[14C][18O]2O- 3.481e-021 3.184e-021 -20.458 -20.497 -0.039 (0) - H[14C][18O]O[18O]- 3.481e-021 3.184e-021 -20.458 -20.497 -0.039 (0) - H[14C]O[18O]2- 3.481e-021 3.184e-021 -20.458 -20.497 -0.039 (0) - [14C]O2[18O]-2 3.108e-021 2.177e-021 -20.508 -20.662 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.936e-016 - O[18O] 1.932e-016 1.936e-016 -15.714 -15.713 0.001 (0) - [18O]2 1.928e-019 1.931e-019 -18.715 -18.714 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.24 -126.10 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.64 -21.14 -1.50 [14C][18O]2 - [14C]H4(g) -134.02 -136.88 -2.86 [14C]H4 - [14C]O2(g) -14.27 -15.74 -1.47 [14C]O2 - [14C]O[18O](g) -16.65 -18.44 -1.79 [14C]O[18O] - [18O]2(g) -16.42 -18.71 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.80 -12.64 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.95 -7.24 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.74 -4.54 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.63 -9.94 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.28 -124.14 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.38 -39.53 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.42 -13.31 -2.89 O2 - O[18O](g) -13.12 -16.01 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 29. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 28. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.1000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.76e-005 - Ca[13C]O[18O]2(s) 6.94e-011 6.94e-011 1.39e-007 - Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.49e-011 - Ca[14C]O3(s) 8.45e-017 8.45e-017 1.69e-013 - Ca[14C]O2[18O](s) 5.20e-019 5.20e-019 1.04e-015 - Ca[14C]O[18O]2(s) 1.07e-021 1.07e-021 2.14e-018 - Ca[14C][18O]3(s) 7.31e-025 7.30e-025 1.46e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9932 permil - R(13C) 1.11305e-002 -4.4413 permil - R(14C) 1.70747e-013 14.521 pmc - R(18O) H2O(l) 1.99518e-003 -4.9947 permil - R(18O) OH- 1.92122e-003 -41.882 permil - R(18O) H3O+ 2.04132e-003 18.013 permil - R(18O) O2(aq) 1.99518e-003 -4.9947 permil - R(13C) CO2(aq) 1.10509e-002 -11.566 permil - R(14C) CO2(aq) 1.68310e-013 14.313 pmc - R(18O) CO2(aq) 2.07915e-003 36.879 permil - R(18O) HCO3- 1.99518e-003 -4.9947 permil - R(13C) HCO3- 1.11470e-002 -2.9668 permil - R(14C) HCO3- 1.71251e-013 14.564 pmc - R(18O) CO3-2 1.99518e-003 -4.9947 permil - R(13C) CO3-2 1.11310e-002 -4.3976 permil - R(14C) CO3-2 1.70760e-013 14.522 pmc - R(18O) Calcite 2.05263e-003 23.652 permil - R(13C) Calcite 1.11691e-002 -0.99203 permil - R(14C) Calcite 1.71930e-013 14.621 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2452e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5965e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.500e-005 6.481e-005 - [14C] 9.972e-016 9.942e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.211 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.027e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.203 -124.202 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.649e-040 - H2 2.825e-040 2.829e-040 -39.549 -39.548 0.001 (0) -O(0) 1.040e-013 - O2 5.178e-014 5.186e-014 -13.286 -13.285 0.001 (0) - O[18O] 2.066e-016 2.070e-016 -15.685 -15.684 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.160 -126.159 0.001 (0) -[13C](4) 6.500e-005 - H[13C]O3- 5.243e-005 4.797e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.100e-005 1.102e-005 -4.958 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 (0) - [13C]O[18O] 4.576e-008 4.584e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.118e-008 2.184e-008 -7.506 -7.661 -0.155 (0) - CaH[13C]O[18O]O+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.977 -136.976 0.001 (0) -[14C](4) 9.972e-016 - H[14C]O3- 8.055e-016 7.369e-016 -15.094 -15.133 -0.039 (0) - [14C]O2 1.676e-016 1.679e-016 -15.776 -15.775 0.001 (0) - CaH[14C]O3+ 1.701e-017 1.560e-017 -16.769 -16.807 -0.037 (0) - H[14C][18O]O2- 1.607e-018 1.470e-018 -17.794 -17.833 -0.039 (0) - H[14C]O[18O]O- 1.607e-018 1.470e-018 -17.794 -17.833 -0.039 (0) - H[14C]O2[18O]- 1.607e-018 1.470e-018 -17.794 -17.833 -0.039 (0) - Ca[14C]O3 9.325e-019 9.340e-019 -18.030 -18.030 0.001 (0) - [14C]O[18O] 6.970e-019 6.981e-019 -18.157 -18.156 0.001 (0) - [14C]O3-2 4.783e-019 3.351e-019 -18.320 -18.475 -0.155 (0) - CaH[14C]O2[18O]+ 3.394e-020 3.113e-020 -19.469 -19.507 -0.037 (0) - CaH[14C][18O]O2+ 3.394e-020 3.113e-020 -19.469 -19.507 -0.037 (0) - CaH[14C]O[18O]O+ 3.394e-020 3.113e-020 -19.469 -19.507 -0.037 (0) - Ca[14C]O2[18O] 5.581e-021 5.590e-021 -20.253 -20.253 0.001 (0) - H[14C][18O]O[18O]- 3.206e-021 2.934e-021 -20.494 -20.533 -0.039 (0) - H[14C]O[18O]2- 3.206e-021 2.934e-021 -20.494 -20.533 -0.039 (0) - H[14C][18O]2O- 3.206e-021 2.934e-021 -20.494 -20.533 -0.039 (0) - [14C]O2[18O]-2 2.863e-021 2.006e-021 -20.543 -20.698 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.070e-016 - O[18O] 2.066e-016 2.070e-016 -15.685 -15.684 0.001 (0) - [18O]2 2.061e-019 2.065e-019 -18.686 -18.685 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.30 -126.16 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.67 -21.18 -1.50 [14C][18O]2 - [14C]H4(g) -134.12 -136.98 -2.86 [14C]H4 - [14C]O2(g) -14.31 -15.77 -1.47 [14C]O2 - [14C]O[18O](g) -16.69 -18.48 -1.79 [14C]O[18O] - [18O]2(g) -16.39 -18.69 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.84 -12.68 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.98 -7.28 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.77 -4.58 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.67 -9.98 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.34 -124.20 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.40 -39.55 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.39 -13.29 -2.89 O2 - O[18O](g) -13.09 -15.99 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 30. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 29. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.1500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.76e-005 - Ca[13C]O[18O]2(s) 6.94e-011 6.94e-011 1.39e-007 - Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.50e-011 - Ca[14C]O3(s) 7.78e-017 7.78e-017 1.56e-013 - Ca[14C]O2[18O](s) 4.79e-019 4.79e-019 9.59e-016 - Ca[14C]O[18O]2(s) 9.84e-022 9.84e-022 1.97e-018 - Ca[14C][18O]3(s) 6.73e-025 6.72e-025 1.35e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.993 permil - R(13C) 1.11332e-002 -4.2015 permil - R(14C) 1.57297e-013 13.377 pmc - R(18O) H2O(l) 1.99518e-003 -4.9945 permil - R(18O) OH- 1.92122e-003 -41.882 permil - R(18O) H3O+ 2.04132e-003 18.013 permil - R(18O) O2(aq) 1.99518e-003 -4.9945 permil - R(13C) CO2(aq) 1.10536e-002 -11.328 permil - R(14C) CO2(aq) 1.55052e-013 13.186 pmc - R(18O) CO2(aq) 2.07915e-003 36.879 permil - R(18O) HCO3- 1.99518e-003 -4.9945 permil - R(13C) HCO3- 1.11497e-002 -2.7267 permil - R(14C) HCO3- 1.57761e-013 13.416 pmc - R(18O) CO3-2 1.99518e-003 -4.9945 permil - R(13C) CO3-2 1.11337e-002 -4.1579 permil - R(14C) CO3-2 1.57309e-013 13.378 pmc - R(18O) Calcite 2.05263e-003 23.652 permil - R(13C) Calcite 1.11718e-002 -0.75146 permil - R(14C) Calcite 1.58387e-013 13.47 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2784e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7863e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.502e-005 6.483e-005 - [14C] 9.186e-016 9.159e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.207 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.040e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.169 -124.168 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.761e-040 - H2 2.880e-040 2.885e-040 -39.541 -39.540 0.001 (0) -O(0) 9.999e-014 - O2 4.979e-014 4.988e-014 -13.303 -13.302 0.001 (0) - O[18O] 1.987e-016 1.990e-016 -15.702 -15.701 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.126 -126.125 0.001 (0) -[13C](4) 6.502e-005 - H[13C]O3- 5.244e-005 4.798e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C][18O]O2- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.577e-008 4.585e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.119e-008 2.185e-008 -7.506 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.979 -136.978 0.001 (0) -[14C](4) 9.186e-016 - H[14C]O3- 7.420e-016 6.789e-016 -15.130 -15.168 -0.039 (0) - [14C]O2 1.544e-016 1.547e-016 -15.811 -15.811 0.001 (0) - CaH[14C]O3+ 1.567e-017 1.437e-017 -16.805 -16.842 -0.037 (0) - H[14C][18O]O2- 1.481e-018 1.354e-018 -17.830 -17.868 -0.039 (0) - H[14C]O[18O]O- 1.481e-018 1.354e-018 -17.830 -17.868 -0.039 (0) - H[14C]O2[18O]- 1.481e-018 1.354e-018 -17.830 -17.868 -0.039 (0) - Ca[14C]O3 8.590e-019 8.604e-019 -18.066 -18.065 0.001 (0) - [14C]O[18O] 6.421e-019 6.431e-019 -18.192 -18.192 0.001 (0) - [14C]O3-2 4.407e-019 3.087e-019 -18.356 -18.510 -0.155 (0) - CaH[14C]O2[18O]+ 3.126e-020 2.868e-020 -19.505 -19.542 -0.037 (0) - CaH[14C][18O]O2+ 3.126e-020 2.868e-020 -19.505 -19.542 -0.037 (0) - CaH[14C]O[18O]O+ 3.126e-020 2.868e-020 -19.505 -19.542 -0.037 (0) - Ca[14C]O2[18O] 5.142e-021 5.150e-021 -20.289 -20.288 0.001 (0) - H[14C]O[18O]2- 2.954e-021 2.702e-021 -20.530 -20.568 -0.039 (0) - H[14C][18O]2O- 2.954e-021 2.702e-021 -20.530 -20.568 -0.039 (0) - H[14C][18O]O[18O]- 2.954e-021 2.702e-021 -20.530 -20.568 -0.039 (0) - [14C]O2[18O]-2 2.638e-021 1.848e-021 -20.579 -20.733 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.991e-016 - O[18O] 1.987e-016 1.990e-016 -15.702 -15.701 0.001 (0) - [18O]2 1.982e-019 1.985e-019 -18.703 -18.702 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.26 -126.12 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.71 -21.21 -1.50 [14C][18O]2 - [14C]H4(g) -134.12 -136.98 -2.86 [14C]H4 - [14C]O2(g) -14.34 -15.81 -1.47 [14C]O2 - [14C]O[18O](g) -16.72 -18.51 -1.79 [14C]O[18O] - [18O]2(g) -16.41 -18.70 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.87 -12.72 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.02 -7.32 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.81 -4.62 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.71 -10.02 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.31 -124.17 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.39 -39.54 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.41 -13.30 -2.89 O2 - O[18O](g) -13.11 -16.00 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 31. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 30. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.2000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.76e-005 - Ca[13C]O[18O]2(s) 6.94e-011 6.94e-011 1.39e-007 - Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.50e-011 - Ca[14C]O3(s) 7.17e-017 7.17e-017 1.43e-013 - Ca[14C]O2[18O](s) 4.42e-019 4.42e-019 8.83e-016 - Ca[14C]O[18O]2(s) 9.06e-022 9.06e-022 1.81e-018 - Ca[14C][18O]3(s) 6.20e-025 6.19e-025 1.24e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9929 permil - R(13C) 1.11357e-002 -3.9806 permil - R(14C) 1.44907e-013 12.323 pmc - R(18O) H2O(l) 1.99519e-003 -4.9944 permil - R(18O) OH- 1.92122e-003 -41.882 permil - R(18O) H3O+ 2.04132e-003 18.013 permil - R(18O) O2(aq) 1.99519e-003 -4.9944 permil - R(13C) CO2(aq) 1.10560e-002 -11.109 permil - R(14C) CO2(aq) 1.42838e-013 12.147 pmc - R(18O) CO2(aq) 2.07915e-003 36.879 permil - R(18O) HCO3- 1.99519e-003 -4.9944 permil - R(13C) HCO3- 1.11522e-002 -2.5055 permil - R(14C) HCO3- 1.45335e-013 12.36 pmc - R(18O) CO3-2 1.99519e-003 -4.9944 permil - R(13C) CO3-2 1.11362e-002 -3.937 permil - R(14C) CO3-2 1.44918e-013 12.324 pmc - R(18O) Calcite 2.05263e-003 23.652 permil - R(13C) Calcite 1.11743e-002 -0.52978 permil - R(14C) Calcite 1.45911e-013 12.409 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2761e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5696e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.503e-005 6.484e-005 - [14C] 8.462e-016 8.438e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.218 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.041e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.254 -124.253 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.487e-040 - H2 2.743e-040 2.748e-040 -39.562 -39.561 0.001 (0) -O(0) 1.102e-013 - O2 5.489e-014 5.498e-014 -13.261 -13.260 0.001 (0) - O[18O] 2.190e-016 2.194e-016 -15.659 -15.659 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.210 -126.209 0.001 (0) -[13C](4) 6.503e-005 - H[13C]O3- 5.245e-005 4.799e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.578e-008 4.586e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.119e-008 2.185e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.099 -137.098 0.001 (0) -[14C](4) 8.462e-016 - H[14C]O3- 6.836e-016 6.254e-016 -15.165 -15.204 -0.039 (0) - [14C]O2 1.422e-016 1.425e-016 -15.847 -15.846 0.001 (0) - CaH[14C]O3+ 1.444e-017 1.324e-017 -16.841 -16.878 -0.037 (0) - H[14C][18O]O2- 1.364e-018 1.248e-018 -17.865 -17.904 -0.039 (0) - H[14C]O[18O]O- 1.364e-018 1.248e-018 -17.865 -17.904 -0.039 (0) - H[14C]O2[18O]- 1.364e-018 1.248e-018 -17.865 -17.904 -0.039 (0) - Ca[14C]O3 7.913e-019 7.926e-019 -18.102 -18.101 0.001 (0) - [14C]O[18O] 5.915e-019 5.925e-019 -18.228 -18.227 0.001 (0) - [14C]O3-2 4.059e-019 2.844e-019 -18.392 -18.546 -0.155 (0) - CaH[14C]O2[18O]+ 2.880e-020 2.642e-020 -19.541 -19.578 -0.037 (0) - CaH[14C][18O]O2+ 2.880e-020 2.642e-020 -19.541 -19.578 -0.037 (0) - CaH[14C]O[18O]O+ 2.880e-020 2.642e-020 -19.541 -19.578 -0.037 (0) - Ca[14C]O2[18O] 4.737e-021 4.744e-021 -20.325 -20.324 0.001 (0) - H[14C][18O]2O- 2.721e-021 2.490e-021 -20.565 -20.604 -0.039 (0) - H[14C][18O]O[18O]- 2.721e-021 2.490e-021 -20.565 -20.604 -0.039 (0) - H[14C]O[18O]2- 2.721e-021 2.490e-021 -20.565 -20.604 -0.039 (0) - [14C]O2[18O]-2 2.430e-021 1.702e-021 -20.614 -20.769 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.195e-016 - O[18O] 2.190e-016 2.194e-016 -15.659 -15.659 0.001 (0) - [18O]2 2.185e-019 2.189e-019 -18.661 -18.660 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.35 -126.21 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.74 -21.25 -1.50 [14C][18O]2 - [14C]H4(g) -134.24 -137.10 -2.86 [14C]H4 - [14C]O2(g) -14.38 -15.85 -1.47 [14C]O2 - [14C]O[18O](g) -16.76 -18.55 -1.79 [14C]O[18O] - [18O]2(g) -16.37 -18.66 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.91 -12.75 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.05 -7.35 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.84 -4.65 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.74 -10.05 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.39 -124.25 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.41 -39.56 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.37 -13.26 -2.89 O2 - O[18O](g) -13.07 -15.96 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 32. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 31. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.2500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.76e-005 - Ca[13C]O[18O]2(s) 6.94e-011 6.94e-011 1.39e-007 - Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.50e-011 - Ca[14C]O3(s) 6.61e-017 6.61e-017 1.32e-013 - Ca[14C]O2[18O](s) 4.07e-019 4.07e-019 8.14e-016 - Ca[14C]O[18O]2(s) 8.35e-022 8.35e-022 1.67e-018 - Ca[14C][18O]3(s) 5.71e-025 5.70e-025 1.14e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9927 permil - R(13C) 1.11380e-002 -3.777 permil - R(14C) 1.33492e-013 11.352 pmc - R(18O) H2O(l) 1.99519e-003 -4.9943 permil - R(18O) OH- 1.92122e-003 -41.881 permil - R(18O) H3O+ 2.04132e-003 18.014 permil - R(18O) O2(aq) 1.99519e-003 -4.9943 permil - R(13C) CO2(aq) 1.10583e-002 -10.907 permil - R(14C) CO2(aq) 1.31587e-013 11.19 pmc - R(18O) CO2(aq) 2.07915e-003 36.88 permil - R(18O) HCO3- 1.99519e-003 -4.9943 permil - R(13C) HCO3- 1.11545e-002 -2.3016 permil - R(14C) HCO3- 1.33887e-013 11.386 pmc - R(18O) CO3-2 1.99519e-003 -4.9943 permil - R(13C) CO3-2 1.11385e-002 -3.7334 permil - R(14C) CO3-2 1.33503e-013 11.353 pmc - R(18O) Calcite 2.05263e-003 23.652 permil - R(13C) Calcite 1.11766e-002 -0.3255 permil - R(14C) Calcite 1.34417e-013 11.431 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2401e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.7724e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.4952e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.505e-005 6.486e-005 - [14C] 7.796e-016 7.773e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.208 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.047e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 33 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.173 -124.172 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.748e-040 - H2 2.874e-040 2.879e-040 -39.542 -39.541 0.001 (0) -O(0) 1.004e-013 - O2 5.002e-014 5.010e-014 -13.301 -13.300 0.001 (0) - O[18O] 1.996e-016 1.999e-016 -15.700 -15.699 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.129 -126.129 0.001 (0) -[13C](4) 6.505e-005 - H[13C]O3- 5.247e-005 4.800e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.579e-008 4.587e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.120e-008 2.186e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.054 -137.053 0.001 (0) -[14C](4) 7.796e-016 - H[14C]O3- 6.297e-016 5.761e-016 -15.201 -15.239 -0.039 (0) - [14C]O2 1.310e-016 1.313e-016 -15.883 -15.882 0.001 (0) - CaH[14C]O3+ 1.330e-017 1.220e-017 -16.876 -16.914 -0.037 (0) - H[14C][18O]O2- 1.256e-018 1.149e-018 -17.901 -17.939 -0.039 (0) - H[14C]O[18O]O- 1.256e-018 1.149e-018 -17.901 -17.939 -0.039 (0) - H[14C]O2[18O]- 1.256e-018 1.149e-018 -17.901 -17.939 -0.039 (0) - Ca[14C]O3 7.290e-019 7.302e-019 -18.137 -18.137 0.001 (0) - [14C]O[18O] 5.449e-019 5.458e-019 -18.264 -18.263 0.001 (0) - [14C]O3-2 3.740e-019 2.620e-019 -18.427 -18.582 -0.155 (0) - CaH[14C]O2[18O]+ 2.653e-020 2.434e-020 -19.576 -19.614 -0.037 (0) - CaH[14C][18O]O2+ 2.653e-020 2.434e-020 -19.576 -19.614 -0.037 (0) - CaH[14C]O[18O]O+ 2.653e-020 2.434e-020 -19.576 -19.614 -0.037 (0) - Ca[14C]O2[18O] 4.364e-021 4.371e-021 -20.360 -20.359 0.001 (0) - H[14C][18O]O[18O]- 2.507e-021 2.293e-021 -20.601 -20.640 -0.039 (0) - H[14C]O[18O]2- 2.507e-021 2.293e-021 -20.601 -20.640 -0.039 (0) - H[14C][18O]2O- 2.507e-021 2.293e-021 -20.601 -20.640 -0.039 (0) - [14C]O2[18O]-2 2.238e-021 1.568e-021 -20.650 -20.805 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.000e-016 - O[18O] 1.996e-016 1.999e-016 -15.700 -15.699 0.001 (0) - [18O]2 1.991e-019 1.994e-019 -18.701 -18.700 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.27 -126.13 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.78 -21.28 -1.50 [14C][18O]2 - [14C]H4(g) -134.19 -137.05 -2.86 [14C]H4 - [14C]O2(g) -14.41 -15.88 -1.47 [14C]O2 - [14C]O[18O](g) -16.79 -18.58 -1.79 [14C]O[18O] - [18O]2(g) -16.41 -18.70 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.94 -12.79 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.09 -7.39 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.88 -4.69 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.78 -10.09 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.31 -124.17 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.39 -39.54 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.41 -13.30 -2.89 O2 - O[18O](g) -13.11 -16.00 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 33. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 32. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.3000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.94e-011 6.94e-011 1.39e-007 - Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.50e-011 - Ca[14C]O3(s) 6.09e-017 6.09e-017 1.22e-013 - Ca[14C]O2[18O](s) 3.75e-019 3.75e-019 7.49e-016 - Ca[14C]O[18O]2(s) 7.69e-022 7.69e-022 1.54e-018 - Ca[14C][18O]3(s) 5.26e-025 5.25e-025 1.05e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9926 permil - R(13C) 1.11401e-002 -3.5895 permil - R(14C) 1.22977e-013 10.458 pmc - R(18O) H2O(l) 1.99519e-003 -4.9941 permil - R(18O) OH- 1.92122e-003 -41.881 permil - R(18O) H3O+ 2.04132e-003 18.014 permil - R(18O) O2(aq) 1.99519e-003 -4.9941 permil - R(13C) CO2(aq) 1.10603e-002 -10.72 permil - R(14C) CO2(aq) 1.21222e-013 10.309 pmc - R(18O) CO2(aq) 2.07915e-003 36.88 permil - R(18O) HCO3- 1.99519e-003 -4.9941 permil - R(13C) HCO3- 1.11566e-002 -2.1137 permil - R(14C) HCO3- 1.23340e-013 10.489 pmc - R(18O) CO3-2 1.99519e-003 -4.9941 permil - R(13C) CO3-2 1.11406e-002 -3.5458 permil - R(14C) CO3-2 1.22986e-013 10.459 pmc - R(18O) Calcite 2.05263e-003 23.652 permil - R(13C) Calcite 1.11787e-002 -0.13726 permil - R(14C) Calcite 1.23829e-013 10.531 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2378e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6852e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.506e-005 6.487e-005 - [14C] 7.182e-016 7.161e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.208 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.051e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.176 -124.175 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.740e-040 - H2 2.870e-040 2.874e-040 -39.542 -39.541 0.001 (0) -O(0) 1.007e-013 - O2 5.017e-014 5.025e-014 -13.300 -13.299 0.001 (0) - O[18O] 2.002e-016 2.005e-016 -15.699 -15.698 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.132 -126.131 0.001 (0) -[13C](4) 6.506e-005 - H[13C]O3- 5.248e-005 4.801e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.580e-008 4.587e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.121e-008 2.186e-008 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.092 -137.091 0.001 (0) -[14C](4) 7.182e-016 - H[14C]O3- 5.801e-016 5.307e-016 -15.236 -15.275 -0.039 (0) - [14C]O2 1.207e-016 1.209e-016 -15.918 -15.918 0.001 (0) - CaH[14C]O3+ 1.225e-017 1.124e-017 -16.912 -16.949 -0.037 (0) - H[14C][18O]O2- 1.157e-018 1.059e-018 -17.936 -17.975 -0.039 (0) - H[14C]O[18O]O- 1.157e-018 1.059e-018 -17.936 -17.975 -0.039 (0) - H[14C]O2[18O]- 1.157e-018 1.059e-018 -17.936 -17.975 -0.039 (0) - Ca[14C]O3 6.716e-019 6.727e-019 -18.173 -18.172 0.001 (0) - [14C]O[18O] 5.020e-019 5.028e-019 -18.299 -18.299 0.001 (0) - [14C]O3-2 3.445e-019 2.413e-019 -18.463 -18.617 -0.155 (0) - CaH[14C]O2[18O]+ 2.444e-020 2.242e-020 -19.612 -19.649 -0.037 (0) - CaH[14C][18O]O2+ 2.444e-020 2.242e-020 -19.612 -19.649 -0.037 (0) - CaH[14C]O[18O]O+ 2.444e-020 2.242e-020 -19.612 -19.649 -0.037 (0) - Ca[14C]O2[18O] 4.020e-021 4.026e-021 -20.396 -20.395 0.001 (0) - H[14C]O[18O]2- 2.309e-021 2.113e-021 -20.637 -20.675 -0.039 (0) - H[14C][18O]2O- 2.309e-021 2.113e-021 -20.637 -20.675 -0.039 (0) - H[14C][18O]O[18O]- 2.309e-021 2.113e-021 -20.637 -20.675 -0.039 (0) - [14C]O2[18O]-2 2.062e-021 1.445e-021 -20.686 -20.840 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.006e-016 - O[18O] 2.002e-016 2.005e-016 -15.699 -15.698 0.001 (0) - [18O]2 1.997e-019 2.000e-019 -18.700 -18.699 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.27 -126.13 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.81 -21.32 -1.50 [14C][18O]2 - [14C]H4(g) -134.23 -137.09 -2.86 [14C]H4 - [14C]O2(g) -14.45 -15.92 -1.47 [14C]O2 - [14C]O[18O](g) -16.83 -18.62 -1.79 [14C]O[18O] - [18O]2(g) -16.41 -18.70 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.98 -12.82 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.13 -7.42 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.91 -4.72 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.81 -10.12 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.31 -124.17 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.39 -39.54 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.41 -13.30 -2.89 O2 - O[18O](g) -13.11 -16.00 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 34. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 33. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.3500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.50e-011 - Ca[14C]O3(s) 5.61e-017 5.61e-017 1.12e-013 - Ca[14C]O2[18O](s) 3.45e-019 3.45e-019 6.90e-016 - Ca[14C]O[18O]2(s) 7.09e-022 7.09e-022 1.42e-018 - Ca[14C][18O]3(s) 4.85e-025 4.84e-025 9.70e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9925 permil - R(13C) 1.11420e-002 -3.4166 permil - R(14C) 1.13290e-013 9.6344 pmc - R(18O) H2O(l) 1.99519e-003 -4.994 permil - R(18O) OH- 1.92122e-003 -41.881 permil - R(18O) H3O+ 2.04132e-003 18.014 permil - R(18O) O2(aq) 1.99519e-003 -4.994 permil - R(13C) CO2(aq) 1.10623e-002 -10.549 permil - R(14C) CO2(aq) 1.11673e-013 9.4969 pmc - R(18O) CO2(aq) 2.07915e-003 36.88 permil - R(18O) HCO3- 1.99519e-003 -4.994 permil - R(13C) HCO3- 1.11585e-002 -1.9406 permil - R(14C) HCO3- 1.13625e-013 9.6629 pmc - R(18O) CO3-2 1.99519e-003 -4.994 permil - R(13C) CO3-2 1.11425e-002 -3.3729 permil - R(14C) CO3-2 1.13299e-013 9.6352 pmc - R(18O) Calcite 2.05263e-003 23.652 permil - R(13C) Calcite 1.11806e-002 0.036198 permil - R(14C) Calcite 1.14075e-013 9.7012 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2343e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.67e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.507e-005 6.488e-005 - [14C] 6.616e-016 6.597e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.180 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.057e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.950 -123.949 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.537e-040 - H2 3.268e-040 3.274e-040 -39.486 -39.485 0.001 (0) -O(0) 7.765e-014 - O2 3.867e-014 3.874e-014 -13.413 -13.412 0.001 (0) - O[18O] 1.543e-016 1.546e-016 -15.812 -15.811 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.906 -125.905 0.001 (0) -[13C](4) 6.507e-005 - H[13C]O3- 5.248e-005 4.802e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.581e-008 4.588e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.121e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.902 -136.901 0.001 (0) -[14C](4) 6.616e-016 - H[14C]O3- 5.344e-016 4.889e-016 -15.272 -15.311 -0.039 (0) - [14C]O2 1.112e-016 1.114e-016 -15.954 -15.953 0.001 (0) - CaH[14C]O3+ 1.129e-017 1.035e-017 -16.947 -16.985 -0.037 (0) - H[14C][18O]O2- 1.066e-018 9.755e-019 -17.972 -18.011 -0.039 (0) - H[14C]O[18O]O- 1.066e-018 9.755e-019 -17.972 -18.011 -0.039 (0) - H[14C]O2[18O]- 1.066e-018 9.755e-019 -17.972 -18.011 -0.039 (0) - Ca[14C]O3 6.187e-019 6.197e-019 -18.209 -18.208 0.001 (0) - [14C]O[18O] 4.624e-019 4.632e-019 -18.335 -18.334 0.001 (0) - [14C]O3-2 3.174e-019 2.223e-019 -18.498 -18.653 -0.155 (0) - CaH[14C]O2[18O]+ 2.252e-020 2.066e-020 -19.647 -19.685 -0.037 (0) - CaH[14C][18O]O2+ 2.252e-020 2.066e-020 -19.647 -19.685 -0.037 (0) - CaH[14C]O[18O]O+ 2.252e-020 2.066e-020 -19.647 -19.685 -0.037 (0) - Ca[14C]O2[18O] 3.703e-021 3.709e-021 -20.431 -20.431 0.001 (0) - H[14C][18O]2O- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 (0) - H[14C][18O]O[18O]- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 (0) - H[14C]O[18O]2- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 (0) - [14C]O2[18O]-2 1.900e-021 1.331e-021 -20.721 -20.876 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.546e-016 - O[18O] 1.543e-016 1.546e-016 -15.812 -15.811 0.001 (0) - [18O]2 1.539e-019 1.542e-019 -18.813 -18.812 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.04 -125.90 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.85 -21.35 -1.50 [14C][18O]2 - [14C]H4(g) -134.04 -136.90 -2.86 [14C]H4 - [14C]O2(g) -14.48 -15.95 -1.47 [14C]O2 - [14C]O[18O](g) -16.87 -18.65 -1.79 [14C]O[18O] - [18O]2(g) -16.52 -18.81 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.01 -12.86 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.16 -7.46 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.95 -4.76 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.09 -123.95 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.33 -39.48 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.52 -13.41 -2.89 O2 - O[18O](g) -13.22 -16.11 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 35. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 34. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.4000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.51e-011 - Ca[14C]O3(s) 5.16e-017 5.16e-017 1.03e-013 - Ca[14C]O2[18O](s) 3.18e-019 3.18e-019 6.36e-016 - Ca[14C]O[18O]2(s) 6.53e-022 6.53e-022 1.31e-018 - Ca[14C][18O]3(s) 4.47e-025 4.46e-025 8.93e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9923 permil - R(13C) 1.11438e-002 -3.2573 permil - R(14C) 1.04366e-013 8.8755 pmc - R(18O) H2O(l) 1.99519e-003 -4.9939 permil - R(18O) OH- 1.92122e-003 -41.881 permil - R(18O) H3O+ 2.04132e-003 18.014 permil - R(18O) O2(aq) 1.99519e-003 -4.9939 permil - R(13C) CO2(aq) 1.10640e-002 -10.391 permil - R(14C) CO2(aq) 1.02877e-013 8.7488 pmc - R(18O) CO2(aq) 2.07915e-003 36.88 permil - R(18O) HCO3- 1.99519e-003 -4.9939 permil - R(13C) HCO3- 1.11603e-002 -1.7811 permil - R(14C) HCO3- 1.04674e-013 8.9017 pmc - R(18O) CO3-2 1.99519e-003 -4.9939 permil - R(13C) CO3-2 1.11443e-002 -3.2136 permil - R(14C) CO3-2 1.04374e-013 8.8762 pmc - R(18O) Calcite 2.05263e-003 23.652 permil - R(13C) Calcite 1.11824e-002 0.19604 permil - R(14C) Calcite 1.05089e-013 8.937 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2616e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6133e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.508e-005 6.489e-005 - [14C] 6.095e-016 6.077e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.183 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.077e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.976 -123.975 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.439e-040 - H2 3.220e-040 3.225e-040 -39.492 -39.491 0.001 (0) -O(0) 8.003e-014 - O2 3.986e-014 3.992e-014 -13.399 -13.399 0.001 (0) - O[18O] 1.590e-016 1.593e-016 -15.798 -15.798 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.932 -125.931 0.001 (0) -[13C](4) 6.508e-005 - H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.581e-008 4.589e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.963 -136.963 0.001 (0) -[14C](4) 6.095e-016 - H[14C]O3- 4.923e-016 4.504e-016 -15.308 -15.346 -0.039 (0) - [14C]O2 1.024e-016 1.026e-016 -15.990 -15.989 0.001 (0) - CaH[14C]O3+ 1.040e-017 9.537e-018 -16.983 -17.021 -0.037 (0) - H[14C][18O]O2- 9.823e-019 8.987e-019 -18.008 -18.046 -0.039 (0) - H[14C]O[18O]O- 9.823e-019 8.987e-019 -18.008 -18.046 -0.039 (0) - H[14C]O2[18O]- 9.823e-019 8.987e-019 -18.008 -18.046 -0.039 (0) - Ca[14C]O3 5.699e-019 5.709e-019 -18.244 -18.243 0.001 (0) - [14C]O[18O] 4.260e-019 4.267e-019 -18.371 -18.370 0.001 (0) - [14C]O3-2 2.924e-019 2.048e-019 -18.534 -18.689 -0.155 (0) - CaH[14C]O2[18O]+ 2.074e-020 1.903e-020 -19.683 -19.721 -0.037 (0) - CaH[14C][18O]O2+ 2.074e-020 1.903e-020 -19.683 -19.721 -0.037 (0) - CaH[14C]O[18O]O+ 2.074e-020 1.903e-020 -19.683 -19.721 -0.037 (0) - Ca[14C]O2[18O] 3.411e-021 3.417e-021 -20.467 -20.466 0.001 (0) - H[14C][18O]O[18O]- 1.960e-021 1.793e-021 -20.708 -20.746 -0.039 (0) - H[14C]O[18O]2- 1.960e-021 1.793e-021 -20.708 -20.746 -0.039 (0) - H[14C][18O]2O- 1.960e-021 1.793e-021 -20.708 -20.746 -0.039 (0) - [14C]O2[18O]-2 1.750e-021 1.226e-021 -20.757 -20.912 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.594e-016 - O[18O] 1.590e-016 1.593e-016 -15.798 -15.798 0.001 (0) - [18O]2 1.587e-019 1.589e-019 -18.800 -18.799 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.07 -125.93 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.89 -21.39 -1.50 [14C][18O]2 - [14C]H4(g) -134.10 -136.96 -2.86 [14C]H4 - [14C]O2(g) -14.52 -15.99 -1.47 [14C]O2 - [14C]O[18O](g) -16.90 -18.69 -1.79 [14C]O[18O] - [18O]2(g) -16.51 -18.80 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.05 -12.89 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.20 -7.49 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.99 -4.79 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.88 -10.19 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.12 -123.98 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.34 -39.49 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.51 -13.40 -2.89 O2 - O[18O](g) -13.21 -16.10 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 36. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 35. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.4500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.51e-011 - Ca[14C]O3(s) 4.76e-017 4.76e-017 9.52e-014 - Ca[14C]O2[18O](s) 2.93e-019 2.93e-019 5.86e-016 - Ca[14C]O[18O]2(s) 6.01e-022 6.01e-022 1.20e-018 - Ca[14C][18O]3(s) 4.11e-025 4.10e-025 8.23e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9922 permil - R(13C) 1.11454e-002 -3.1105 permil - R(14C) 9.61451e-014 8.1764 pmc - R(18O) H2O(l) 1.99519e-003 -4.9937 permil - R(18O) OH- 1.92122e-003 -41.881 permil - R(18O) H3O+ 2.04132e-003 18.014 permil - R(18O) O2(aq) 1.99519e-003 -4.9937 permil - R(13C) CO2(aq) 1.10657e-002 -10.245 permil - R(14C) CO2(aq) 9.47729e-014 8.0597 pmc - R(18O) CO2(aq) 2.07915e-003 36.88 permil - R(18O) HCO3- 1.99519e-003 -4.9937 permil - R(13C) HCO3- 1.11619e-002 -1.6341 permil - R(14C) HCO3- 9.64291e-014 8.2005 pmc - R(18O) CO3-2 1.99519e-003 -4.9937 permil - R(13C) CO3-2 1.11459e-002 -3.0668 permil - R(14C) CO3-2 9.61525e-014 8.177 pmc - R(18O) Calcite 2.05263e-003 23.653 permil - R(13C) Calcite 1.11840e-002 0.34333 permil - R(14C) Calcite 9.68115e-014 8.2331 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2564e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6827e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.509e-005 6.490e-005 - [14C] 5.615e-016 5.598e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.194 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.088e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.067 -124.066 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.110e-040 - H2 3.055e-040 3.060e-040 -39.515 -39.514 0.001 (0) -O(0) 8.888e-014 - O2 4.426e-014 4.433e-014 -13.354 -13.353 0.001 (0) - O[18O] 1.766e-016 1.769e-016 -15.753 -15.752 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.023 -126.022 0.001 (0) -[13C](4) 6.509e-005 - H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.090 -137.089 0.001 (0) -[14C](4) 5.615e-016 - H[14C]O3- 4.536e-016 4.149e-016 -15.343 -15.382 -0.039 (0) - [14C]O2 9.438e-017 9.453e-017 -16.025 -16.024 0.001 (0) - CaH[14C]O3+ 9.578e-018 8.786e-018 -17.019 -17.056 -0.037 (0) - H[14C][18O]O2- 9.049e-019 8.279e-019 -18.043 -18.082 -0.039 (0) - H[14C]O[18O]O- 9.049e-019 8.279e-019 -18.043 -18.082 -0.039 (0) - H[14C]O2[18O]- 9.049e-019 8.279e-019 -18.043 -18.082 -0.039 (0) - Ca[14C]O3 5.250e-019 5.259e-019 -18.280 -18.279 0.001 (0) - [14C]O[18O] 3.924e-019 3.931e-019 -18.406 -18.406 0.001 (0) - [14C]O3-2 2.693e-019 1.887e-019 -18.570 -18.724 -0.155 (0) - CaH[14C]O2[18O]+ 1.911e-020 1.753e-020 -19.719 -19.756 -0.037 (0) - CaH[14C][18O]O2+ 1.911e-020 1.753e-020 -19.719 -19.756 -0.037 (0) - CaH[14C]O[18O]O+ 1.911e-020 1.753e-020 -19.719 -19.756 -0.037 (0) - Ca[14C]O2[18O] 3.143e-021 3.148e-021 -20.503 -20.502 0.001 (0) - H[14C]O[18O]2- 1.805e-021 1.652e-021 -20.743 -20.782 -0.039 (0) - H[14C][18O]2O- 1.805e-021 1.652e-021 -20.743 -20.782 -0.039 (0) - H[14C][18O]O[18O]- 1.805e-021 1.652e-021 -20.743 -20.782 -0.039 (0) - [14C]O2[18O]-2 1.612e-021 1.129e-021 -20.793 -20.947 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.770e-016 - O[18O] 1.766e-016 1.769e-016 -15.753 -15.752 0.001 (0) - [18O]2 1.762e-019 1.765e-019 -18.754 -18.753 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.16 -126.02 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.92 -21.42 -1.50 [14C][18O]2 - [14C]H4(g) -134.23 -137.09 -2.86 [14C]H4 - [14C]O2(g) -14.56 -16.02 -1.47 [14C]O2 - [14C]O[18O](g) -16.94 -18.72 -1.79 [14C]O[18O] - [18O]2(g) -16.46 -18.75 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.08 -12.93 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.23 -7.53 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.02 -4.83 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.92 -10.23 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.21 -124.07 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.36 -39.51 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.46 -13.35 -2.89 O2 - O[18O](g) -13.16 -16.05 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 37. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 36. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.5000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.51e-011 - Ca[14C]O3(s) 4.38e-017 4.38e-017 8.77e-014 - Ca[14C]O2[18O](s) 2.70e-019 2.70e-019 5.40e-016 - Ca[14C]O[18O]2(s) 5.54e-022 5.54e-022 1.11e-018 - Ca[14C][18O]3(s) 3.79e-025 3.78e-025 7.58e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9921 permil - R(13C) 1.11469e-002 -2.9753 permil - R(14C) 8.85717e-014 7.5323 pmc - R(18O) H2O(l) 1.99519e-003 -4.9936 permil - R(18O) OH- 1.92122e-003 -41.881 permil - R(18O) H3O+ 2.04132e-003 18.014 permil - R(18O) O2(aq) 1.99519e-003 -4.9936 permil - R(13C) CO2(aq) 1.10672e-002 -10.111 permil - R(14C) CO2(aq) 8.73076e-014 7.4248 pmc - R(18O) CO2(aq) 2.07915e-003 36.88 permil - R(18O) HCO3- 1.99519e-003 -4.9936 permil - R(13C) HCO3- 1.11634e-002 -1.4986 permil - R(14C) HCO3- 8.88333e-014 7.5546 pmc - R(18O) CO3-2 1.99519e-003 -4.9936 permil - R(13C) CO3-2 1.11474e-002 -2.9316 permil - R(14C) CO3-2 8.85785e-014 7.5329 pmc - R(18O) Calcite 2.05263e-003 23.653 permil - R(13C) Calcite 1.11856e-002 0.47905 permil - R(14C) Calcite 8.91855e-014 7.5845 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2534e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6528e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.510e-005 6.491e-005 - [14C] 5.172e-016 5.157e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.183 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.090e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 38 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.975 -123.974 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.441e-040 - H2 3.221e-040 3.226e-040 -39.492 -39.491 0.001 (0) -O(0) 7.998e-014 - O2 3.983e-014 3.989e-014 -13.400 -13.399 0.001 (0) - O[18O] 1.589e-016 1.592e-016 -15.799 -15.798 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.931 -125.930 0.001 (0) -[13C](4) 6.510e-005 - H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.034 -137.033 0.001 (0) -[14C](4) 5.172e-016 - H[14C]O3- 4.178e-016 3.823e-016 -15.379 -15.418 -0.039 (0) - [14C]O2 8.694e-017 8.708e-017 -16.061 -16.060 0.001 (0) - CaH[14C]O3+ 8.823e-018 8.094e-018 -17.054 -17.092 -0.037 (0) - H[14C][18O]O2- 8.336e-019 7.627e-019 -18.079 -18.118 -0.039 (0) - H[14C]O[18O]O- 8.336e-019 7.627e-019 -18.079 -18.118 -0.039 (0) - H[14C]O2[18O]- 8.336e-019 7.627e-019 -18.079 -18.118 -0.039 (0) - Ca[14C]O3 4.837e-019 4.845e-019 -18.315 -18.315 0.001 (0) - [14C]O[18O] 3.615e-019 3.621e-019 -18.442 -18.441 0.001 (0) - [14C]O3-2 2.481e-019 1.738e-019 -18.605 -18.760 -0.155 (0) - CaH[14C]O2[18O]+ 1.760e-020 1.615e-020 -19.754 -19.792 -0.037 (0) - CaH[14C][18O]O2+ 1.760e-020 1.615e-020 -19.754 -19.792 -0.037 (0) - CaH[14C]O[18O]O+ 1.760e-020 1.615e-020 -19.754 -19.792 -0.037 (0) - Ca[14C]O2[18O] 2.895e-021 2.900e-021 -20.538 -20.538 0.001 (0) - H[14C][18O]2O- 1.663e-021 1.522e-021 -20.779 -20.818 -0.039 (0) - H[14C][18O]O[18O]- 1.663e-021 1.522e-021 -20.779 -20.818 -0.039 (0) - H[14C]O[18O]2- 1.663e-021 1.522e-021 -20.779 -20.818 -0.039 (0) - [14C]O2[18O]-2 1.485e-021 1.040e-021 -20.828 -20.983 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.592e-016 - O[18O] 1.589e-016 1.592e-016 -15.799 -15.798 0.001 (0) - [18O]2 1.585e-019 1.588e-019 -18.800 -18.799 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.07 -125.93 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -134.17 -137.03 -2.86 [14C]H4 - [14C]O2(g) -14.59 -16.06 -1.47 [14C]O2 - [14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O] - [18O]2(g) -16.51 -18.80 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.12 -12.97 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.27 -7.57 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.06 -4.87 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.96 -10.27 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.11 -123.97 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.34 -39.49 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.51 -13.40 -2.89 O2 - O[18O](g) -13.21 -16.10 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 38. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 37. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.5500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.51e-011 - Ca[14C]O3(s) 4.04e-017 4.04e-017 8.08e-014 - Ca[14C]O2[18O](s) 2.49e-019 2.49e-019 4.97e-016 - Ca[14C]O[18O]2(s) 5.10e-022 5.10e-022 1.02e-018 - Ca[14C][18O]3(s) 3.49e-025 3.48e-025 6.98e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9919 permil - R(13C) 1.11483e-002 -2.8506 permil - R(14C) 8.15948e-014 6.939 pmc - R(18O) H2O(l) 1.99519e-003 -4.9934 permil - R(18O) OH- 1.92122e-003 -41.881 permil - R(18O) H3O+ 2.04132e-003 18.014 permil - R(18O) O2(aq) 1.99519e-003 -4.9934 permil - R(13C) CO2(aq) 1.10685e-002 -9.9868 permil - R(14C) CO2(aq) 8.04302e-014 6.84 pmc - R(18O) CO2(aq) 2.07915e-003 36.88 permil - R(18O) HCO3- 1.99519e-003 -4.9934 permil - R(13C) HCO3- 1.11648e-002 -1.3738 permil - R(14C) HCO3- 8.18358e-014 6.9595 pmc - R(18O) CO3-2 1.99519e-003 -4.9934 permil - R(13C) CO3-2 1.11488e-002 -2.8069 permil - R(14C) CO3-2 8.16011e-014 6.9395 pmc - R(18O) Calcite 2.05263e-003 23.653 permil - R(13C) Calcite 1.11870e-002 0.60412 permil - R(14C) Calcite 8.21603e-014 6.9871 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2505e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8996e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.510e-005 6.491e-005 - [14C] 4.765e-016 4.751e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.193 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.094e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 44 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.053 -124.052 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.160e-040 - H2 3.080e-040 3.085e-040 -39.511 -39.511 0.001 (0) -O(0) 8.746e-014 - O2 4.356e-014 4.363e-014 -13.361 -13.360 0.001 (0) - O[18O] 1.738e-016 1.741e-016 -15.760 -15.759 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.009 -126.008 0.001 (0) -[13C](4) 6.510e-005 - H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.147 -137.147 0.001 (0) -[14C](4) 4.765e-016 - H[14C]O3- 3.849e-016 3.521e-016 -15.415 -15.453 -0.039 (0) - [14C]O2 8.009e-017 8.022e-017 -16.096 -16.096 0.001 (0) - CaH[14C]O3+ 8.128e-018 7.456e-018 -17.090 -17.127 -0.037 (0) - H[14C][18O]O2- 7.680e-019 7.026e-019 -18.115 -18.153 -0.039 (0) - H[14C]O[18O]O- 7.680e-019 7.026e-019 -18.115 -18.153 -0.039 (0) - H[14C]O2[18O]- 7.680e-019 7.026e-019 -18.115 -18.153 -0.039 (0) - Ca[14C]O3 4.456e-019 4.463e-019 -18.351 -18.350 0.001 (0) - [14C]O[18O] 3.330e-019 3.336e-019 -18.477 -18.477 0.001 (0) - [14C]O3-2 2.286e-019 1.601e-019 -18.641 -18.796 -0.155 (0) - CaH[14C]O2[18O]+ 1.622e-020 1.488e-020 -19.790 -19.827 -0.037 (0) - CaH[14C][18O]O2+ 1.622e-020 1.488e-020 -19.790 -19.827 -0.037 (0) - CaH[14C]O[18O]O+ 1.622e-020 1.488e-020 -19.790 -19.827 -0.037 (0) - Ca[14C]O2[18O] 2.667e-021 2.671e-021 -20.574 -20.573 0.001 (0) - H[14C][18O]O[18O]- 1.532e-021 1.402e-021 -20.815 -20.853 -0.039 (0) - H[14C]O[18O]2- 1.532e-021 1.402e-021 -20.815 -20.853 -0.039 (0) - H[14C][18O]2O- 1.532e-021 1.402e-021 -20.815 -20.853 -0.039 (0) - [14C]O2[18O]-2 1.368e-021 9.585e-022 -20.864 -21.018 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.742e-016 - O[18O] 1.738e-016 1.741e-016 -15.760 -15.759 0.001 (0) - [18O]2 1.734e-019 1.737e-019 -18.761 -18.760 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.15 -126.01 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.99 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -134.29 -137.15 -2.86 [14C]H4 - [14C]O2(g) -14.63 -16.10 -1.47 [14C]O2 - [14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O] - [18O]2(g) -16.47 -18.76 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.16 -13.00 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.30 -7.60 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.09 -4.90 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.99 -10.30 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.19 -124.05 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.36 -39.51 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.47 -13.36 -2.89 O2 - O[18O](g) -13.17 -16.06 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 39. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 38. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.6000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.72e-017 3.72e-017 7.44e-014 - Ca[14C]O2[18O](s) 2.29e-019 2.29e-019 4.58e-016 - Ca[14C]O[18O]2(s) 4.70e-022 4.70e-022 9.40e-019 - Ca[14C][18O]3(s) 3.22e-025 3.21e-025 6.43e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9918 permil - R(13C) 1.11496e-002 -2.7358 permil - R(14C) 7.51675e-014 6.3924 pmc - R(18O) H2O(l) 1.99519e-003 -4.9933 permil - R(18O) OH- 1.92122e-003 -41.881 permil - R(18O) H3O+ 2.04132e-003 18.015 permil - R(18O) O2(aq) 1.99519e-003 -4.9933 permil - R(13C) CO2(aq) 1.10698e-002 -9.8728 permil - R(14C) CO2(aq) 7.40947e-014 6.3012 pmc - R(18O) CO2(aq) 2.07915e-003 36.881 permil - R(18O) HCO3- 1.99519e-003 -4.9933 permil - R(13C) HCO3- 1.11661e-002 -1.2588 permil - R(14C) HCO3- 7.53895e-014 6.4113 pmc - R(18O) CO3-2 1.99519e-003 -4.9933 permil - R(13C) CO3-2 1.11501e-002 -2.6921 permil - R(14C) CO3-2 7.51733e-014 6.3929 pmc - R(18O) Calcite 2.05263e-003 23.653 permil - R(13C) Calcite 1.11882e-002 0.71937 permil - R(14C) Calcite 7.56884e-014 6.4367 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2802e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7474e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.511e-005 6.492e-005 - [14C] 4.390e-016 4.377e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.232 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.096e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.366 -124.365 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.089e-008 6.099e-008 -7.215 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.145e-040 - H2 2.572e-040 2.577e-040 -39.590 -39.589 0.001 (0) -O(0) 1.254e-013 - O2 6.243e-014 6.253e-014 -13.205 -13.204 0.001 (0) - O[18O] 2.491e-016 2.495e-016 -15.604 -15.603 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.321 -126.321 0.001 (0) -[13C](4) 6.511e-005 - H[13C]O3- 5.252e-005 4.805e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.089e-008 6.099e-008 -7.215 -7.215 0.001 (0) - [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.496 -137.495 0.001 (0) -[14C](4) 4.390e-016 - H[14C]O3- 3.546e-016 3.244e-016 -15.450 -15.489 -0.039 (0) - [14C]O2 7.378e-017 7.390e-017 -16.132 -16.131 0.001 (0) - CaH[14C]O3+ 7.488e-018 6.869e-018 -17.126 -17.163 -0.037 (0) - H[14C][18O]O2- 7.075e-019 6.473e-019 -18.150 -18.189 -0.039 (0) - H[14C]O[18O]O- 7.075e-019 6.473e-019 -18.150 -18.189 -0.039 (0) - H[14C]O2[18O]- 7.075e-019 6.473e-019 -18.150 -18.189 -0.039 (0) - Ca[14C]O3 4.105e-019 4.112e-019 -18.387 -18.386 0.001 (0) - [14C]O[18O] 3.068e-019 3.073e-019 -18.513 -18.512 0.001 (0) - [14C]O3-2 2.106e-019 1.475e-019 -18.677 -18.831 -0.155 (0) - CaH[14C]O2[18O]+ 1.494e-020 1.370e-020 -19.826 -19.863 -0.037 (0) - CaH[14C][18O]O2+ 1.494e-020 1.370e-020 -19.826 -19.863 -0.037 (0) - CaH[14C]O[18O]O+ 1.494e-020 1.370e-020 -19.826 -19.863 -0.037 (0) - Ca[14C]O2[18O] 2.457e-021 2.461e-021 -20.610 -20.609 0.001 (0) - H[14C]O[18O]2- 1.412e-021 1.291e-021 -20.850 -20.889 -0.039 (0) - H[14C][18O]2O- 1.412e-021 1.291e-021 -20.850 -20.889 -0.039 (0) - H[14C][18O]O[18O]- 1.412e-021 1.291e-021 -20.850 -20.889 -0.039 (0) - [14C]O2[18O]-2 1.260e-021 8.830e-022 -20.899 -21.054 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.496e-016 - O[18O] 2.491e-016 2.495e-016 -15.604 -15.603 0.001 (0) - [18O]2 2.485e-019 2.489e-019 -18.605 -18.604 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.46 -126.32 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.03 -21.53 -1.50 [14C][18O]2 - [14C]H4(g) -134.64 -137.50 -2.86 [14C]H4 - [14C]O2(g) -14.66 -16.13 -1.47 [14C]O2 - [14C]O[18O](g) -17.04 -18.83 -1.79 [14C]O[18O] - [18O]2(g) -16.31 -18.60 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.19 -13.04 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.34 -7.64 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.13 -4.94 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.03 -10.34 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.50 -124.36 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.44 -39.59 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.31 -13.20 -2.89 O2 - O[18O](g) -13.01 -15.90 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 40. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 39. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.6500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.43e-017 3.43e-017 6.85e-014 - Ca[14C]O2[18O](s) 2.11e-019 2.11e-019 4.22e-016 - Ca[14C]O[18O]2(s) 4.33e-022 4.33e-022 8.66e-019 - Ca[14C][18O]3(s) 2.96e-025 2.95e-025 5.93e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9916 permil - R(13C) 1.11508e-002 -2.6299 permil - R(14C) 6.92465e-014 5.8889 pmc - R(18O) H2O(l) 1.99519e-003 -4.9932 permil - R(18O) OH- 1.92122e-003 -41.88 permil - R(18O) H3O+ 2.04132e-003 18.015 permil - R(18O) O2(aq) 1.99519e-003 -4.9932 permil - R(13C) CO2(aq) 1.10710e-002 -9.7677 permil - R(14C) CO2(aq) 6.82581e-014 5.8048 pmc - R(18O) CO2(aq) 2.07915e-003 36.881 permil - R(18O) HCO3- 1.99519e-003 -4.9932 permil - R(13C) HCO3- 1.11673e-002 -1.1528 permil - R(14C) HCO3- 6.94510e-014 5.9063 pmc - R(18O) CO3-2 1.99519e-003 -4.9932 permil - R(13C) CO3-2 1.11513e-002 -2.5862 permil - R(14C) CO3-2 6.92518e-014 5.8893 pmc - R(18O) Calcite 2.05263e-003 23.653 permil - R(13C) Calcite 1.11894e-002 0.82557 permil - R(14C) Calcite 6.97264e-014 5.9297 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2773e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6598e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.512e-005 6.493e-005 - [14C] 4.044e-016 4.032e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.249 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.093e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 33 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.502 -124.501 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.089e-008 6.099e-008 -7.215 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.756e-040 - H2 2.378e-040 2.382e-040 -39.624 -39.623 0.001 (0) -O(0) 1.467e-013 - O2 7.306e-014 7.318e-014 -13.136 -13.136 0.001 (0) - O[18O] 2.916e-016 2.920e-016 -15.535 -15.535 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.458 -126.457 0.001 (0) -[13C](4) 6.512e-005 - H[13C]O3- 5.253e-005 4.805e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.048e-007 9.588e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.588e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.588e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.089e-008 6.099e-008 -7.215 -7.215 0.001 (0) - [13C]O[18O] 4.584e-008 4.592e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.124e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.645e-010 3.651e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.870e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.668 -137.667 0.001 (0) -[14C](4) 4.044e-016 - H[14C]O3- 3.267e-016 2.989e-016 -15.486 -15.525 -0.039 (0) - [14C]O2 6.797e-017 6.808e-017 -16.168 -16.167 0.001 (0) - CaH[14C]O3+ 6.898e-018 6.328e-018 -17.161 -17.199 -0.037 (0) - H[14C][18O]O2- 6.518e-019 5.963e-019 -18.186 -18.225 -0.039 (0) - H[14C]O[18O]O- 6.518e-019 5.963e-019 -18.186 -18.225 -0.039 (0) - H[14C]O2[18O]- 6.518e-019 5.963e-019 -18.186 -18.225 -0.039 (0) - Ca[14C]O3 3.782e-019 3.788e-019 -18.422 -18.422 0.001 (0) - [14C]O[18O] 2.826e-019 2.831e-019 -18.549 -18.548 0.001 (0) - [14C]O3-2 1.940e-019 1.359e-019 -18.712 -18.867 -0.155 (0) - CaH[14C]O2[18O]+ 1.376e-020 1.263e-020 -19.861 -19.899 -0.037 (0) - CaH[14C][18O]O2+ 1.376e-020 1.263e-020 -19.861 -19.899 -0.037 (0) - CaH[14C]O[18O]O+ 1.376e-020 1.263e-020 -19.861 -19.899 -0.037 (0) - Ca[14C]O2[18O] 2.263e-021 2.267e-021 -20.645 -20.645 0.001 (0) - H[14C][18O]2O- 1.300e-021 1.190e-021 -20.886 -20.925 -0.039 (0) - H[14C][18O]O[18O]- 1.300e-021 1.190e-021 -20.886 -20.925 -0.039 (0) - H[14C]O[18O]2- 1.300e-021 1.190e-021 -20.886 -20.925 -0.039 (0) - [14C]O2[18O]-2 1.161e-021 8.134e-022 -20.935 -21.090 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.921e-016 - O[18O] 2.916e-016 2.920e-016 -15.535 -15.535 0.001 (0) - [18O]2 2.908e-019 2.913e-019 -18.536 -18.536 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.60 -126.46 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.06 -21.57 -1.50 [14C][18O]2 - [14C]H4(g) -134.81 -137.67 -2.86 [14C]H4 - [14C]O2(g) -14.70 -16.17 -1.47 [14C]O2 - [14C]O[18O](g) -17.08 -18.87 -1.79 [14C]O[18O] - [18O]2(g) -16.25 -18.54 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.23 -13.07 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.37 -7.67 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.16 -4.97 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.06 -10.37 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.64 -124.50 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.47 -39.62 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.24 -13.14 -2.89 O2 - O[18O](g) -12.94 -15.84 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 41. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 40. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.7000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.16e-017 3.16e-017 6.31e-014 - Ca[14C]O2[18O](s) 1.94e-019 1.94e-019 3.89e-016 - Ca[14C]O[18O]2(s) 3.99e-022 3.99e-022 7.98e-019 - Ca[14C][18O]3(s) 2.73e-025 2.72e-025 5.46e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9915 permil - R(13C) 1.11519e-002 -2.5324 permil - R(14C) 6.37918e-014 5.425 pmc - R(18O) H2O(l) 1.99519e-003 -4.993 permil - R(18O) OH- 1.92122e-003 -41.88 permil - R(18O) H3O+ 2.04132e-003 18.015 permil - R(18O) O2(aq) 1.99519e-003 -4.993 permil - R(13C) CO2(aq) 1.10721e-002 -9.6709 permil - R(14C) CO2(aq) 6.28814e-014 5.3476 pmc - R(18O) CO2(aq) 2.07915e-003 36.881 permil - R(18O) HCO3- 1.99519e-003 -4.993 permil - R(13C) HCO3- 1.11684e-002 -1.0551 permil - R(14C) HCO3- 6.39802e-014 5.441 pmc - R(18O) CO3-2 1.99519e-003 -4.993 permil - R(13C) CO3-2 1.11524e-002 -2.4887 permil - R(14C) CO3-2 6.37967e-014 5.4254 pmc - R(18O) Calcite 2.05263e-003 23.653 permil - R(13C) Calcite 1.11905e-002 0.92343 permil - R(14C) Calcite 6.42339e-014 5.4626 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2441e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6843e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.513e-005 6.494e-005 - [14C] 3.725e-016 3.714e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.237 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.103e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.406 -124.406 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.090e-008 6.100e-008 -7.215 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.026e-040 - H2 2.513e-040 2.517e-040 -39.600 -39.599 0.001 (0) -O(0) 1.314e-013 - O2 6.543e-014 6.554e-014 -13.184 -13.184 0.001 (0) - O[18O] 2.611e-016 2.615e-016 -15.583 -15.583 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.362 -126.361 0.001 (0) -[13C](4) 6.513e-005 - H[13C]O3- 5.253e-005 4.806e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.048e-007 9.589e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.589e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.589e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.090e-008 6.100e-008 -7.215 -7.215 0.001 (0) - [13C]O[18O] 4.585e-008 4.592e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.124e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.645e-010 3.651e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.870e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.608 -137.607 0.001 (0) -[14C](4) 3.725e-016 - H[14C]O3- 3.009e-016 2.753e-016 -15.522 -15.560 -0.039 (0) - [14C]O2 6.262e-017 6.272e-017 -16.203 -16.203 0.001 (0) - CaH[14C]O3+ 6.355e-018 5.829e-018 -17.197 -17.234 -0.037 (0) - H[14C][18O]O2- 6.004e-019 5.493e-019 -18.222 -18.260 -0.039 (0) - H[14C]O[18O]O- 6.004e-019 5.493e-019 -18.222 -18.260 -0.039 (0) - H[14C]O2[18O]- 6.004e-019 5.493e-019 -18.222 -18.260 -0.039 (0) - Ca[14C]O3 3.484e-019 3.489e-019 -18.458 -18.457 0.001 (0) - [14C]O[18O] 2.604e-019 2.608e-019 -18.584 -18.584 0.001 (0) - [14C]O3-2 1.787e-019 1.252e-019 -18.748 -18.902 -0.155 (0) - CaH[14C]O2[18O]+ 1.268e-020 1.163e-020 -19.897 -19.934 -0.037 (0) - CaH[14C][18O]O2+ 1.268e-020 1.163e-020 -19.897 -19.934 -0.037 (0) - CaH[14C]O[18O]O+ 1.268e-020 1.163e-020 -19.897 -19.934 -0.037 (0) - Ca[14C]O2[18O] 2.085e-021 2.089e-021 -20.681 -20.680 0.001 (0) - H[14C][18O]O[18O]- 1.198e-021 1.096e-021 -20.922 -20.960 -0.039 (0) - H[14C]O[18O]2- 1.198e-021 1.096e-021 -20.922 -20.960 -0.039 (0) - H[14C][18O]2O- 1.198e-021 1.096e-021 -20.922 -20.960 -0.039 (0) - [14C]O2[18O]-2 1.070e-021 7.493e-022 -20.971 -21.125 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.616e-016 - O[18O] 2.611e-016 2.615e-016 -15.583 -15.583 0.001 (0) - [18O]2 2.605e-019 2.609e-019 -18.584 -18.584 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.50 -126.36 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.10 -21.60 -1.50 [14C][18O]2 - [14C]H4(g) -134.75 -137.61 -2.86 [14C]H4 - [14C]O2(g) -14.73 -16.20 -1.47 [14C]O2 - [14C]O[18O](g) -17.12 -18.90 -1.79 [14C]O[18O] - [18O]2(g) -16.29 -18.58 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.26 -13.11 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.41 -7.71 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.20 -5.01 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.10 -10.41 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.55 -124.41 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.45 -39.60 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.29 -13.18 -2.89 O2 - O[18O](g) -12.99 -15.88 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 42. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 41. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.7500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.51e-011 - Ca[14C]O3(s) 2.91e-017 2.91e-017 5.82e-014 - Ca[14C]O2[18O](s) 1.79e-019 1.79e-019 3.58e-016 - Ca[14C]O[18O]2(s) 3.68e-022 3.68e-022 7.35e-019 - Ca[14C][18O]3(s) 2.51e-025 2.50e-025 5.03e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9914 permil - R(13C) 1.11529e-002 -2.4426 permil - R(14C) 5.87669e-014 4.9977 pmc - R(18O) H2O(l) 1.99519e-003 -4.9929 permil - R(18O) OH- 1.92122e-003 -41.88 permil - R(18O) H3O+ 2.04132e-003 18.015 permil - R(18O) O2(aq) 1.99519e-003 -4.9929 permil - R(13C) CO2(aq) 1.10731e-002 -9.5817 permil - R(14C) CO2(aq) 5.79281e-014 4.9263 pmc - R(18O) CO2(aq) 2.07915e-003 36.881 permil - R(18O) HCO3- 1.99519e-003 -4.9929 permil - R(13C) HCO3- 1.11694e-002 -0.96514 permil - R(14C) HCO3- 5.89404e-014 5.0124 pmc - R(18O) CO3-2 1.99519e-003 -4.9929 permil - R(13C) CO3-2 1.11534e-002 -2.3988 permil - R(14C) CO3-2 5.87714e-014 4.998 pmc - R(18O) Calcite 2.05263e-003 23.653 permil - R(13C) Calcite 1.11915e-002 1.0136 permil - R(14C) Calcite 5.91741e-014 5.0323 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2764e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.3283e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7104e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.513e-005 6.494e-005 - [14C] 3.432e-016 3.422e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.223 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.092e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 32 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.296 -124.296 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.090e-008 6.100e-008 -7.215 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.354e-040 - H2 2.677e-040 2.681e-040 -39.572 -39.572 0.001 (0) -O(0) 1.158e-013 - O2 5.766e-014 5.775e-014 -13.239 -13.238 0.001 (0) - O[18O] 2.301e-016 2.304e-016 -15.638 -15.637 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.252 -126.251 0.001 (0) -[13C](4) 6.513e-005 - H[13C]O3- 5.253e-005 4.806e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.048e-007 9.589e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.589e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.589e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.090e-008 6.100e-008 -7.215 -7.215 0.001 (0) - [13C]O[18O] 4.585e-008 4.593e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.124e-008 2.189e-008 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.645e-010 3.651e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.870e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.534 -137.533 0.001 (0) -[14C](4) 3.432e-016 - H[14C]O3- 2.772e-016 2.536e-016 -15.557 -15.596 -0.039 (0) - [14C]O2 5.768e-017 5.778e-017 -16.239 -16.238 0.001 (0) - CaH[14C]O3+ 5.854e-018 5.370e-018 -17.233 -17.270 -0.037 (0) - H[14C][18O]O2- 5.531e-019 5.060e-019 -18.257 -18.296 -0.039 (0) - H[14C]O[18O]O- 5.531e-019 5.060e-019 -18.257 -18.296 -0.039 (0) - H[14C]O2[18O]- 5.531e-019 5.060e-019 -18.257 -18.296 -0.039 (0) - Ca[14C]O3 3.209e-019 3.215e-019 -18.494 -18.493 0.001 (0) - [14C]O[18O] 2.399e-019 2.403e-019 -18.620 -18.619 0.001 (0) - [14C]O3-2 1.646e-019 1.153e-019 -18.783 -18.938 -0.155 (0) - CaH[14C]O2[18O]+ 1.168e-020 1.071e-020 -19.933 -19.970 -0.037 (0) - CaH[14C][18O]O2+ 1.168e-020 1.071e-020 -19.933 -19.970 -0.037 (0) - CaH[14C]O[18O]O+ 1.168e-020 1.071e-020 -19.933 -19.970 -0.037 (0) - Ca[14C]O2[18O] 1.921e-021 1.924e-021 -20.716 -20.716 0.001 (0) - H[14C]O[18O]2- 1.104e-021 1.010e-021 -20.957 -20.996 -0.039 (0) - H[14C][18O]2O- 1.104e-021 1.010e-021 -20.957 -20.996 -0.039 (0) - H[14C][18O]O[18O]- 1.104e-021 1.010e-021 -20.957 -20.996 -0.039 (0) - [14C]O2[18O]-2 9.854e-022 6.903e-022 -21.006 -21.161 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.305e-016 - O[18O] 2.301e-016 2.304e-016 -15.638 -15.637 0.001 (0) - [18O]2 2.295e-019 2.299e-019 -18.639 -18.638 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.39 -126.25 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.13 -21.64 -1.50 [14C][18O]2 - [14C]H4(g) -134.67 -137.53 -2.86 [14C]H4 - [14C]O2(g) -14.77 -16.24 -1.47 [14C]O2 - [14C]O[18O](g) -17.15 -18.94 -1.79 [14C]O[18O] - [18O]2(g) -16.35 -18.64 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.30 -13.14 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.45 -7.74 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.24 -5.04 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.13 -10.44 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.44 -124.30 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.42 -39.57 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.35 -13.24 -2.89 O2 - O[18O](g) -13.05 -15.94 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 43. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 42. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.8000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.51e-011 - Ca[14C]O3(s) 2.68e-017 2.68e-017 5.36e-014 - Ca[14C]O2[18O](s) 1.65e-019 1.65e-019 3.30e-016 - Ca[14C]O[18O]2(s) 3.39e-022 3.39e-022 6.77e-019 - Ca[14C][18O]3(s) 2.32e-025 2.31e-025 4.63e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9912 permil - R(13C) 1.11538e-002 -2.3598 permil - R(14C) 5.41377e-014 4.604 pmc - R(18O) H2O(l) 1.99519e-003 -4.9927 permil - R(18O) OH- 1.92122e-003 -41.88 permil - R(18O) H3O+ 2.04132e-003 18.015 permil - R(18O) O2(aq) 1.99519e-003 -4.9927 permil - R(13C) CO2(aq) 1.10740e-002 -9.4994 permil - R(14C) CO2(aq) 5.33650e-014 4.5383 pmc - R(18O) CO2(aq) 2.07915e-003 36.881 permil - R(18O) HCO3- 1.99519e-003 -4.9927 permil - R(13C) HCO3- 1.11703e-002 -0.88221 permil - R(14C) HCO3- 5.42976e-014 4.6176 pmc - R(18O) CO3-2 1.99519e-003 -4.9927 permil - R(13C) CO3-2 1.11543e-002 -2.316 permil - R(14C) CO3-2 5.41419e-014 4.6043 pmc - R(18O) Calcite 2.05263e-003 23.654 permil - R(13C) Calcite 1.11925e-002 1.0967 permil - R(14C) Calcite 5.45129e-014 4.6359 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.245e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6691e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.514e-005 6.495e-005 - [14C] 3.162e-016 3.152e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.216 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.092e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.240 -124.240 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.091e-008 6.101e-008 -7.215 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.529e-040 - H2 2.765e-040 2.769e-040 -39.558 -39.558 0.001 (0) -O(0) 1.085e-013 - O2 5.405e-014 5.414e-014 -13.267 -13.266 0.001 (0) - O[18O] 2.157e-016 2.160e-016 -15.666 -15.665 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.196 -126.195 0.001 (0) -[13C](4) 6.514e-005 - H[13C]O3- 5.254e-005 4.807e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.105e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.048e-007 9.590e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.590e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.590e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.091e-008 6.101e-008 -7.215 -7.215 0.001 (0) - [13C]O[18O] 4.586e-008 4.593e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.124e-008 2.189e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.646e-010 3.652e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.870e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.513 -137.512 0.001 (0) -[14C](4) 3.162e-016 - H[14C]O3- 2.554e-016 2.336e-016 -15.593 -15.631 -0.039 (0) - [14C]O2 5.314e-017 5.323e-017 -16.275 -16.274 0.001 (0) - CaH[14C]O3+ 5.393e-018 4.947e-018 -17.268 -17.306 -0.037 (0) - H[14C][18O]O2- 5.095e-019 4.662e-019 -18.293 -18.331 -0.039 (0) - H[14C]O[18O]O- 5.095e-019 4.662e-019 -18.293 -18.331 -0.039 (0) - H[14C]O2[18O]- 5.095e-019 4.662e-019 -18.293 -18.331 -0.039 (0) - Ca[14C]O3 2.956e-019 2.961e-019 -18.529 -18.529 0.001 (0) - [14C]O[18O] 2.210e-019 2.213e-019 -18.656 -18.655 0.001 (0) - [14C]O3-2 1.517e-019 1.062e-019 -18.819 -18.974 -0.155 (0) - CaH[14C]O2[18O]+ 1.076e-020 9.870e-021 -19.968 -20.006 -0.037 (0) - CaH[14C][18O]O2+ 1.076e-020 9.870e-021 -19.968 -20.006 -0.037 (0) - CaH[14C]O[18O]O+ 1.076e-020 9.870e-021 -19.968 -20.006 -0.037 (0) - Ca[14C]O2[18O] 1.770e-021 1.773e-021 -20.752 -20.751 0.001 (0) - H[14C][18O]2O- 1.017e-021 9.301e-022 -20.993 -21.031 -0.039 (0) - H[14C][18O]O[18O]- 1.017e-021 9.301e-022 -20.993 -21.031 -0.039 (0) - H[14C]O[18O]2- 1.017e-021 9.301e-022 -20.993 -21.031 -0.039 (0) - [14C]O2[18O]-2 9.078e-022 6.359e-022 -21.042 -21.197 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.161e-016 - O[18O] 2.157e-016 2.160e-016 -15.666 -15.665 0.001 (0) - [18O]2 2.152e-019 2.155e-019 -18.667 -18.667 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.34 -126.20 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.17 -21.67 -1.50 [14C][18O]2 - [14C]H4(g) -134.65 -137.51 -2.86 [14C]H4 - [14C]O2(g) -14.81 -16.27 -1.47 [14C]O2 - [14C]O[18O](g) -17.19 -18.97 -1.79 [14C]O[18O] - [18O]2(g) -16.38 -18.67 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.33 -13.18 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.48 -7.78 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.27 -5.08 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.17 -10.48 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.38 -124.24 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.41 -39.56 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.37 -13.27 -2.89 O2 - O[18O](g) -13.07 -15.97 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 44. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 43. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.8500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.51e-011 - Ca[14C]O3(s) 2.47e-017 2.47e-017 4.94e-014 - Ca[14C]O2[18O](s) 1.52e-019 1.52e-019 3.04e-016 - Ca[14C]O[18O]2(s) 3.12e-022 3.12e-022 6.24e-019 - Ca[14C][18O]3(s) 2.13e-025 2.12e-025 4.27e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9911 permil - R(13C) 1.11547e-002 -2.2834 permil - R(14C) 4.98732e-014 4.2413 pmc - R(18O) H2O(l) 1.99519e-003 -4.9926 permil - R(18O) OH- 1.92122e-003 -41.88 permil - R(18O) H3O+ 2.04132e-003 18.015 permil - R(18O) O2(aq) 1.99519e-003 -4.9926 permil - R(13C) CO2(aq) 1.10748e-002 -9.4237 permil - R(14C) CO2(aq) 4.91614e-014 4.1808 pmc - R(18O) CO2(aq) 2.07915e-003 36.881 permil - R(18O) HCO3- 1.99519e-003 -4.9926 permil - R(13C) HCO3- 1.11712e-002 -0.80578 permil - R(14C) HCO3- 5.00205e-014 4.2539 pmc - R(18O) CO3-2 1.99519e-003 -4.9926 permil - R(13C) CO3-2 1.11552e-002 -2.2397 permil - R(14C) CO3-2 4.98770e-014 4.2416 pmc - R(18O) Calcite 2.05263e-003 23.654 permil - R(13C) Calcite 1.11933e-002 1.1733 permil - R(14C) Calcite 5.02188e-014 4.2707 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2821e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 2.2204e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7663e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.514e-005 6.495e-005 - [14C] 2.913e-016 2.904e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.190 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.107e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.034 -124.033 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.091e-008 6.101e-008 -7.215 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.228e-040 - H2 3.114e-040 3.119e-040 -39.507 -39.506 0.001 (0) -O(0) 8.554e-014 - O2 4.260e-014 4.267e-014 -13.371 -13.370 0.001 (0) - O[18O] 1.700e-016 1.703e-016 -15.770 -15.769 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.989 -125.989 0.001 (0) -[13C](4) 6.514e-005 - H[13C]O3- 5.254e-005 4.807e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.048e-007 9.591e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.591e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.591e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.091e-008 6.101e-008 -7.215 -7.215 0.001 (0) - [13C]O[18O] 4.586e-008 4.593e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.125e-008 2.189e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.646e-010 3.652e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-010 1.914e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.870e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.342 -137.341 0.001 (0) -[14C](4) 2.913e-016 - H[14C]O3- 2.353e-016 2.152e-016 -15.628 -15.667 -0.039 (0) - [14C]O2 4.895e-017 4.904e-017 -16.310 -16.309 0.001 (0) - CaH[14C]O3+ 4.968e-018 4.557e-018 -17.304 -17.341 -0.037 (0) - H[14C][18O]O2- 4.694e-019 4.294e-019 -18.328 -18.367 -0.039 (0) - H[14C]O[18O]O- 4.694e-019 4.294e-019 -18.328 -18.367 -0.039 (0) - H[14C]O2[18O]- 4.694e-019 4.294e-019 -18.328 -18.367 -0.039 (0) - Ca[14C]O3 2.724e-019 2.728e-019 -18.565 -18.564 0.001 (0) - [14C]O[18O] 2.036e-019 2.039e-019 -18.691 -18.691 0.001 (0) - [14C]O3-2 1.397e-019 9.788e-020 -18.855 -19.009 -0.155 (0) - CaH[14C]O2[18O]+ 9.912e-021 9.093e-021 -20.004 -20.041 -0.037 (0) - CaH[14C][18O]O2+ 9.912e-021 9.093e-021 -20.004 -20.041 -0.037 (0) - CaH[14C]O[18O]O+ 9.912e-021 9.093e-021 -20.004 -20.041 -0.037 (0) - Ca[14C]O2[18O] 1.630e-021 1.633e-021 -20.788 -20.787 0.001 (0) - H[14C][18O]O[18O]- 9.366e-022 8.568e-022 -21.028 -21.067 -0.039 (0) - H[14C]O[18O]2- 9.366e-022 8.568e-022 -21.028 -21.067 -0.039 (0) - H[14C][18O]2O- 9.366e-022 8.568e-022 -21.028 -21.067 -0.039 (0) - [14C]O2[18O]-2 8.363e-022 5.858e-022 -21.078 -21.232 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.703e-016 - O[18O] 1.700e-016 1.703e-016 -15.770 -15.769 0.001 (0) - [18O]2 1.696e-019 1.699e-019 -18.771 -18.770 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.13 -125.99 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.21 -21.71 -1.50 [14C][18O]2 - [14C]H4(g) -134.48 -137.34 -2.86 [14C]H4 - [14C]O2(g) -14.84 -16.31 -1.47 [14C]O2 - [14C]O[18O](g) -17.22 -19.01 -1.79 [14C]O[18O] - [18O]2(g) -16.48 -18.77 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.37 -13.22 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.52 -7.82 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.31 -5.11 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.20 -10.52 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.17 -124.03 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.36 -39.51 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.48 -13.37 -2.89 O2 - O[18O](g) -13.18 -16.07 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 45. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 44. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.9000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 2.27e-017 2.27e-017 4.55e-014 - Ca[14C]O2[18O](s) 1.40e-019 1.40e-019 2.80e-016 - Ca[14C]O[18O]2(s) 2.87e-022 2.87e-022 5.75e-019 - Ca[14C][18O]3(s) 1.97e-025 1.96e-025 3.93e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9909 permil - R(13C) 1.11555e-002 -2.2131 permil - R(14C) 4.59446e-014 3.9072 pmc - R(18O) H2O(l) 1.99519e-003 -4.9925 permil - R(18O) OH- 1.92122e-003 -41.88 permil - R(18O) H3O+ 2.04132e-003 18.015 permil - R(18O) O2(aq) 1.99519e-003 -4.9925 permil - R(13C) CO2(aq) 1.10756e-002 -9.3539 permil - R(14C) CO2(aq) 4.52889e-014 3.8515 pmc - R(18O) CO2(aq) 2.07915e-003 36.881 permil - R(18O) HCO3- 1.99519e-003 -4.9925 permil - R(13C) HCO3- 1.11720e-002 -0.73536 permil - R(14C) HCO3- 4.60803e-014 3.9188 pmc - R(18O) CO3-2 1.99519e-003 -4.9925 permil - R(13C) CO3-2 1.11559e-002 -2.1694 permil - R(14C) CO3-2 4.59481e-014 3.9075 pmc - R(18O) Calcite 2.05263e-003 23.654 permil - R(13C) Calcite 1.11941e-002 1.2438 permil - R(14C) Calcite 4.62630e-014 3.9343 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2858e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.1102e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5585e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.515e-005 6.496e-005 - [14C] 2.683e-016 2.675e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.195 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.109e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 55 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.070 -124.070 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.098e-040 - H2 3.049e-040 3.054e-040 -39.516 -39.515 0.001 (0) -O(0) 8.924e-014 - O2 4.444e-014 4.452e-014 -13.352 -13.351 0.001 (0) - O[18O] 1.774e-016 1.776e-016 -15.751 -15.750 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.026 -126.025 0.001 (0) -[13C](4) 6.515e-005 - H[13C]O3- 5.255e-005 4.807e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.048e-007 9.592e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.592e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.592e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.215 0.001 (0) - [13C]O[18O] 4.586e-008 4.594e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.125e-008 2.189e-008 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.646e-010 3.652e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.870e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.414 -137.414 0.001 (0) -[14C](4) 2.683e-016 - H[14C]O3- 2.167e-016 1.983e-016 -15.664 -15.703 -0.039 (0) - [14C]O2 4.510e-017 4.517e-017 -16.346 -16.345 0.001 (0) - CaH[14C]O3+ 4.577e-018 4.198e-018 -17.339 -17.377 -0.037 (0) - H[14C][18O]O2- 4.324e-019 3.956e-019 -18.364 -18.403 -0.039 (0) - H[14C]O[18O]O- 4.324e-019 3.956e-019 -18.364 -18.403 -0.039 (0) - H[14C]O2[18O]- 4.324e-019 3.956e-019 -18.364 -18.403 -0.039 (0) - Ca[14C]O3 2.509e-019 2.513e-019 -18.600 -18.600 0.001 (0) - [14C]O[18O] 1.875e-019 1.878e-019 -18.727 -18.726 0.001 (0) - [14C]O3-2 1.287e-019 9.017e-020 -18.890 -19.045 -0.155 (0) - CaH[14C]O2[18O]+ 9.132e-021 8.377e-021 -20.039 -20.077 -0.037 (0) - CaH[14C][18O]O2+ 9.132e-021 8.377e-021 -20.039 -20.077 -0.037 (0) - CaH[14C]O[18O]O+ 9.132e-021 8.377e-021 -20.039 -20.077 -0.037 (0) - Ca[14C]O2[18O] 1.502e-021 1.504e-021 -20.823 -20.823 0.001 (0) - H[14C]O[18O]2- 8.628e-022 7.893e-022 -21.064 -21.103 -0.039 (0) - H[14C][18O]2O- 8.628e-022 7.893e-022 -21.064 -21.103 -0.039 (0) - H[14C][18O]O[18O]- 8.628e-022 7.893e-022 -21.064 -21.103 -0.039 (0) - [14C]O2[18O]-2 7.704e-022 5.397e-022 -21.113 -21.268 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.777e-016 - O[18O] 1.774e-016 1.776e-016 -15.751 -15.750 0.001 (0) - [18O]2 1.769e-019 1.772e-019 -18.752 -18.751 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.17 -126.03 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.24 -21.75 -1.50 [14C][18O]2 - [14C]H4(g) -134.55 -137.41 -2.86 [14C]H4 - [14C]O2(g) -14.88 -16.35 -1.47 [14C]O2 - [14C]O[18O](g) -17.26 -19.05 -1.79 [14C]O[18O] - [18O]2(g) -16.46 -18.75 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.41 -13.25 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.55 -7.85 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.34 -5.15 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.24 -10.55 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.21 -124.07 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.37 -39.52 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.46 -13.35 -2.89 O2 - O[18O](g) -13.16 -16.05 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 46. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 45. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.9500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 2.09e-017 2.09e-017 4.19e-014 - Ca[14C]O2[18O](s) 1.29e-019 1.29e-019 2.58e-016 - Ca[14C]O[18O]2(s) 2.65e-022 2.65e-022 5.29e-019 - Ca[14C][18O]3(s) 1.81e-025 1.80e-025 3.62e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9908 permil - R(13C) 1.11562e-002 -2.1483 permil - R(14C) 4.23255e-014 3.5994 pmc - R(18O) H2O(l) 1.99519e-003 -4.9923 permil - R(18O) OH- 1.92122e-003 -41.88 permil - R(18O) H3O+ 2.04132e-003 18.016 permil - R(18O) O2(aq) 1.99519e-003 -4.9923 permil - R(13C) CO2(aq) 1.10763e-002 -9.2895 permil - R(14C) CO2(aq) 4.17214e-014 3.5481 pmc - R(18O) CO2(aq) 2.07916e-003 36.882 permil - R(18O) HCO3- 1.99519e-003 -4.9923 permil - R(13C) HCO3- 1.11727e-002 -0.67047 permil - R(14C) HCO3- 4.24505e-014 3.6101 pmc - R(18O) CO3-2 1.99519e-003 -4.9923 permil - R(13C) CO3-2 1.11567e-002 -2.1046 permil - R(14C) CO3-2 4.23287e-014 3.5997 pmc - R(18O) Calcite 2.05263e-003 23.654 permil - R(13C) Calcite 1.11948e-002 1.3089 permil - R(14C) Calcite 4.26188e-014 3.6244 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2577e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7297e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.515e-005 6.496e-005 - [14C] 2.472e-016 2.465e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.175 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.091e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.912 -123.912 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.678e-040 - H2 3.339e-040 3.345e-040 -39.476 -39.476 0.001 (0) -O(0) 7.441e-014 - O2 3.706e-014 3.712e-014 -13.431 -13.430 0.001 (0) - O[18O] 1.479e-016 1.481e-016 -15.830 -15.829 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.868 -125.867 0.001 (0) -[13C](4) 6.515e-005 - H[13C]O3- 5.255e-005 4.808e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.048e-007 9.592e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.592e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.592e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.215 0.001 (0) - [13C]O[18O] 4.587e-008 4.594e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.125e-008 2.189e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.646e-010 3.652e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.292 -137.291 0.001 (0) -[14C](4) 2.472e-016 - H[14C]O3- 1.997e-016 1.827e-016 -15.700 -15.738 -0.039 (0) - [14C]O2 4.155e-017 4.161e-017 -16.381 -16.381 0.001 (0) - CaH[14C]O3+ 4.216e-018 3.868e-018 -17.375 -17.413 -0.037 (0) - H[14C][18O]O2- 3.984e-019 3.645e-019 -18.400 -18.438 -0.039 (0) - H[14C]O[18O]O- 3.984e-019 3.645e-019 -18.400 -18.438 -0.039 (0) - H[14C]O2[18O]- 3.984e-019 3.645e-019 -18.400 -18.438 -0.039 (0) - Ca[14C]O3 2.311e-019 2.315e-019 -18.636 -18.635 0.001 (0) - [14C]O[18O] 1.728e-019 1.730e-019 -18.763 -18.762 0.001 (0) - [14C]O3-2 1.186e-019 8.306e-020 -18.926 -19.081 -0.155 (0) - CaH[14C]O2[18O]+ 8.412e-021 7.717e-021 -20.075 -20.113 -0.037 (0) - CaH[14C][18O]O2+ 8.412e-021 7.717e-021 -20.075 -20.113 -0.037 (0) - CaH[14C]O[18O]O+ 8.412e-021 7.717e-021 -20.075 -20.113 -0.037 (0) - Ca[14C]O2[18O] 1.383e-021 1.386e-021 -20.859 -20.858 0.001 (0) - H[14C][18O]2O- 7.948e-022 7.272e-022 -21.100 -21.138 -0.039 (0) - H[14C][18O]O[18O]- 7.948e-022 7.272e-022 -21.100 -21.138 -0.039 (0) - H[14C]O[18O]2- 7.948e-022 7.272e-022 -21.100 -21.138 -0.039 (0) - [14C]O2[18O]-2 7.097e-022 4.972e-022 -21.149 -21.303 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.482e-016 - O[18O] 1.479e-016 1.481e-016 -15.830 -15.829 0.001 (0) - [18O]2 1.475e-019 1.478e-019 -18.831 -18.830 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.01 -125.87 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.28 -21.78 -1.50 [14C][18O]2 - [14C]H4(g) -134.43 -137.29 -2.86 [14C]H4 - [14C]O2(g) -14.91 -16.38 -1.47 [14C]O2 - [14C]O[18O](g) -17.29 -19.08 -1.79 [14C]O[18O] - [18O]2(g) -16.54 -18.83 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.44 -13.29 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.59 -7.89 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.38 -5.19 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.28 -10.59 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.05 -123.91 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.33 -39.48 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.54 -13.43 -2.89 O2 - O[18O](g) -13.24 -16.13 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 47. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 46. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.0000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.93e-017 1.93e-017 3.86e-014 - Ca[14C]O2[18O](s) 1.19e-019 1.19e-019 2.38e-016 - Ca[14C]O[18O]2(s) 2.44e-022 2.44e-022 4.88e-019 - Ca[14C][18O]3(s) 1.67e-025 1.66e-025 3.34e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9907 permil - R(13C) 1.11568e-002 -2.0886 permil - R(14C) 3.89914e-014 3.3159 pmc - R(18O) H2O(l) 1.99519e-003 -4.9922 permil - R(18O) OH- 1.92122e-003 -41.879 permil - R(18O) H3O+ 2.04133e-003 18.016 permil - R(18O) O2(aq) 1.99519e-003 -4.9922 permil - R(13C) CO2(aq) 1.10770e-002 -9.2303 permil - R(14C) CO2(aq) 3.84349e-014 3.2686 pmc - R(18O) CO2(aq) 2.07916e-003 36.882 permil - R(18O) HCO3- 1.99519e-003 -4.9922 permil - R(13C) HCO3- 1.11734e-002 -0.61068 permil - R(14C) HCO3- 3.91066e-014 3.3257 pmc - R(18O) CO3-2 1.99519e-003 -4.9922 permil - R(13C) CO3-2 1.11573e-002 -2.0449 permil - R(14C) CO3-2 3.89944e-014 3.3162 pmc - R(18O) Calcite 2.05263e-003 23.654 permil - R(13C) Calcite 1.11955e-002 1.3688 permil - R(14C) Calcite 3.92617e-014 3.3389 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2666e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7081e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.515e-005 6.496e-005 - [14C] 2.277e-016 2.270e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.159 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.105e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.785 -123.784 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.187e-040 - H2 3.594e-040 3.599e-040 -39.444 -39.444 0.001 (0) -O(0) 6.424e-014 - O2 3.199e-014 3.204e-014 -13.495 -13.494 0.001 (0) - O[18O] 1.277e-016 1.279e-016 -15.894 -15.893 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.740 -125.740 0.001 (0) -[13C](4) 6.515e-005 - H[13C]O3- 5.255e-005 4.808e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.593e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.593e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.593e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.587e-008 4.594e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.125e-008 2.189e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.647e-010 3.653e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.200 -137.199 0.001 (0) -[14C](4) 2.277e-016 - H[14C]O3- 1.839e-016 1.683e-016 -15.735 -15.774 -0.039 (0) - [14C]O2 3.827e-017 3.834e-017 -16.417 -16.416 0.001 (0) - CaH[14C]O3+ 3.884e-018 3.563e-018 -17.411 -17.448 -0.037 (0) - H[14C][18O]O2- 3.670e-019 3.357e-019 -18.435 -18.474 -0.039 (0) - H[14C]O[18O]O- 3.670e-019 3.357e-019 -18.435 -18.474 -0.039 (0) - H[14C]O2[18O]- 3.670e-019 3.357e-019 -18.435 -18.474 -0.039 (0) - Ca[14C]O3 2.129e-019 2.133e-019 -18.672 -18.671 0.001 (0) - [14C]O[18O] 1.592e-019 1.594e-019 -18.798 -18.797 0.001 (0) - [14C]O3-2 1.092e-019 7.652e-020 -18.962 -19.116 -0.155 (0) - CaH[14C]O2[18O]+ 7.750e-021 7.109e-021 -20.111 -20.148 -0.037 (0) - CaH[14C][18O]O2+ 7.750e-021 7.109e-021 -20.111 -20.148 -0.037 (0) - CaH[14C]O[18O]O+ 7.750e-021 7.109e-021 -20.111 -20.148 -0.037 (0) - Ca[14C]O2[18O] 1.275e-021 1.277e-021 -20.895 -20.894 0.001 (0) - H[14C][18O]O[18O]- 7.322e-022 6.699e-022 -21.135 -21.174 -0.039 (0) - H[14C]O[18O]2- 7.322e-022 6.699e-022 -21.135 -21.174 -0.039 (0) - H[14C][18O]2O- 7.322e-022 6.699e-022 -21.135 -21.174 -0.039 (0) - [14C]O2[18O]-2 6.538e-022 4.580e-022 -21.185 -21.339 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.279e-016 - O[18O] 1.277e-016 1.279e-016 -15.894 -15.893 0.001 (0) - [18O]2 1.274e-019 1.276e-019 -18.895 -18.894 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.88 -125.74 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.31 -21.82 -1.50 [14C][18O]2 - [14C]H4(g) -134.34 -137.20 -2.86 [14C]H4 - [14C]O2(g) -14.95 -16.42 -1.47 [14C]O2 - [14C]O[18O](g) -17.33 -19.12 -1.79 [14C]O[18O] - [18O]2(g) -16.60 -18.89 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.48 -13.32 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.62 -7.92 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.41 -5.22 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.31 -10.62 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.92 -123.78 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.29 -39.44 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.60 -13.49 -2.89 O2 - O[18O](g) -13.30 -16.19 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 48. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 47. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.0500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.78e-017 1.78e-017 3.55e-014 - Ca[14C]O2[18O](s) 1.09e-019 1.09e-019 2.19e-016 - Ca[14C]O[18O]2(s) 2.25e-022 2.25e-022 4.49e-019 - Ca[14C][18O]3(s) 1.54e-025 1.53e-025 3.07e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9905 permil - R(13C) 1.11575e-002 -2.0336 permil - R(14C) 3.59200e-014 3.0547 pmc - R(18O) H2O(l) 1.99519e-003 -4.9921 permil - R(18O) OH- 1.92122e-003 -41.879 permil - R(18O) H3O+ 2.04133e-003 18.016 permil - R(18O) O2(aq) 1.99519e-003 -4.9921 permil - R(13C) CO2(aq) 1.10776e-002 -9.1756 permil - R(14C) CO2(aq) 3.54073e-014 3.0111 pmc - R(18O) CO2(aq) 2.07916e-003 36.882 permil - R(18O) HCO3- 1.99519e-003 -4.9921 permil - R(13C) HCO3- 1.11740e-002 -0.55558 permil - R(14C) HCO3- 3.60261e-014 3.0637 pmc - R(18O) CO3-2 1.99519e-003 -4.9921 permil - R(13C) CO3-2 1.11580e-002 -1.9899 permil - R(14C) CO3-2 3.59228e-014 3.0549 pmc - R(18O) Calcite 2.05263e-003 23.654 permil - R(13C) Calcite 1.11961e-002 1.424 permil - R(14C) Calcite 3.61689e-014 3.0759 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2448e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6244e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.516e-005 6.497e-005 - [14C] 2.098e-016 2.092e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.158 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.099e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.777 -123.776 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.219e-040 - H2 3.610e-040 3.615e-040 -39.443 -39.442 0.001 (0) -O(0) 6.367e-014 - O2 3.171e-014 3.176e-014 -13.499 -13.498 0.001 (0) - O[18O] 1.265e-016 1.267e-016 -15.898 -15.897 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.733 -125.732 0.001 (0) -[13C](4) 6.516e-005 - H[13C]O3- 5.256e-005 4.808e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.593e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.593e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.593e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.587e-008 4.595e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.647e-010 3.653e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.228 -137.227 0.001 (0) -[14C](4) 2.098e-016 - H[14C]O3- 1.694e-016 1.550e-016 -15.771 -15.810 -0.039 (0) - [14C]O2 3.526e-017 3.532e-017 -16.453 -16.452 0.001 (0) - CaH[14C]O3+ 3.578e-018 3.282e-018 -17.446 -17.484 -0.037 (0) - H[14C][18O]O2- 3.381e-019 3.093e-019 -18.471 -18.510 -0.039 (0) - H[14C]O[18O]O- 3.381e-019 3.093e-019 -18.471 -18.510 -0.039 (0) - H[14C]O2[18O]- 3.381e-019 3.093e-019 -18.471 -18.510 -0.039 (0) - Ca[14C]O3 1.962e-019 1.965e-019 -18.707 -18.707 0.001 (0) - [14C]O[18O] 1.466e-019 1.469e-019 -18.834 -18.833 0.001 (0) - [14C]O3-2 1.006e-019 7.049e-020 -18.997 -19.152 -0.155 (0) - CaH[14C]O2[18O]+ 7.139e-021 6.549e-021 -20.146 -20.184 -0.037 (0) - CaH[14C][18O]O2+ 7.139e-021 6.549e-021 -20.146 -20.184 -0.037 (0) - CaH[14C]O[18O]O+ 7.139e-021 6.549e-021 -20.146 -20.184 -0.037 (0) - Ca[14C]O2[18O] 1.174e-021 1.176e-021 -20.930 -20.930 0.001 (0) - H[14C]O[18O]2- 6.745e-022 6.171e-022 -21.171 -21.210 -0.039 (0) - H[14C][18O]2O- 6.745e-022 6.171e-022 -21.171 -21.210 -0.039 (0) - H[14C][18O]O[18O]- 6.745e-022 6.171e-022 -21.171 -21.210 -0.039 (0) - [14C]O2[18O]-2 6.023e-022 4.219e-022 -21.220 -21.375 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.268e-016 - O[18O] 1.265e-016 1.267e-016 -15.898 -15.897 0.001 (0) - [18O]2 1.262e-019 1.264e-019 -18.899 -18.898 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.87 -125.73 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.35 -21.85 -1.50 [14C][18O]2 - [14C]H4(g) -134.37 -137.23 -2.86 [14C]H4 - [14C]O2(g) -14.98 -16.45 -1.47 [14C]O2 - [14C]O[18O](g) -17.36 -19.15 -1.79 [14C]O[18O] - [18O]2(g) -16.61 -18.90 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.51 -13.36 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.66 -7.96 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.45 -5.26 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.35 -10.66 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.92 -123.78 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.29 -39.44 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.61 -13.50 -2.89 O2 - O[18O](g) -13.31 -16.20 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 49. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 48. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.1000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.64e-017 1.64e-017 3.27e-014 - Ca[14C]O2[18O](s) 1.01e-019 1.01e-019 2.02e-016 - Ca[14C]O[18O]2(s) 2.07e-022 2.07e-022 4.14e-019 - Ca[14C][18O]3(s) 1.42e-025 1.41e-025 2.83e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9904 permil - R(13C) 1.11580e-002 -1.9829 permil - R(14C) 3.30905e-014 2.8141 pmc - R(18O) H2O(l) 1.99519e-003 -4.9919 permil - R(18O) OH- 1.92122e-003 -41.879 permil - R(18O) H3O+ 2.04133e-003 18.016 permil - R(18O) O2(aq) 1.99519e-003 -4.9919 permil - R(13C) CO2(aq) 1.10782e-002 -9.1253 permil - R(14C) CO2(aq) 3.26182e-014 2.7739 pmc - R(18O) CO2(aq) 2.07916e-003 36.882 permil - R(18O) HCO3- 1.99519e-003 -4.9919 permil - R(13C) HCO3- 1.11746e-002 -0.5048 permil - R(14C) HCO3- 3.31883e-014 2.8224 pmc - R(18O) CO3-2 1.99519e-003 -4.9919 permil - R(13C) CO3-2 1.11585e-002 -1.9392 permil - R(14C) CO3-2 3.30931e-014 2.8143 pmc - R(18O) Calcite 2.05263e-003 23.654 permil - R(13C) Calcite 1.11967e-002 1.4749 permil - R(14C) Calcite 3.33199e-014 2.8336 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2861e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5647e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.516e-005 6.497e-005 - [14C] 1.932e-016 1.927e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.123 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.095e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 60 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.493 -123.492 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 8.504e-040 - H2 4.252e-040 4.259e-040 -39.371 -39.371 0.001 (0) -O(0) 4.588e-014 - O2 2.285e-014 2.289e-014 -13.641 -13.640 0.001 (0) - O[18O] 9.118e-017 9.133e-017 -16.040 -16.039 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.448 -125.447 0.001 (0) -[13C](4) 6.516e-005 - H[13C]O3- 5.256e-005 4.808e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.587e-008 4.595e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.647e-010 3.653e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.979 -136.978 0.001 (0) -[14C](4) 1.932e-016 - H[14C]O3- 1.561e-016 1.428e-016 -15.807 -15.845 -0.039 (0) - [14C]O2 3.248e-017 3.253e-017 -16.488 -16.488 0.001 (0) - CaH[14C]O3+ 3.296e-018 3.024e-018 -17.482 -17.519 -0.037 (0) - H[14C][18O]O2- 3.114e-019 2.849e-019 -18.507 -18.545 -0.039 (0) - H[14C]O[18O]O- 3.114e-019 2.849e-019 -18.507 -18.545 -0.039 (0) - H[14C]O2[18O]- 3.114e-019 2.849e-019 -18.507 -18.545 -0.039 (0) - Ca[14C]O3 1.807e-019 1.810e-019 -18.743 -18.742 0.001 (0) - [14C]O[18O] 1.351e-019 1.353e-019 -18.869 -18.869 0.001 (0) - [14C]O3-2 9.270e-020 6.494e-020 -19.033 -19.187 -0.155 (0) - CaH[14C]O2[18O]+ 6.577e-021 6.033e-021 -20.182 -20.219 -0.037 (0) - CaH[14C][18O]O2+ 6.577e-021 6.033e-021 -20.182 -20.219 -0.037 (0) - CaH[14C]O[18O]O+ 6.577e-021 6.033e-021 -20.182 -20.219 -0.037 (0) - Ca[14C]O2[18O] 1.082e-021 1.083e-021 -20.966 -20.965 0.001 (0) - H[14C][18O]2O- 6.214e-022 5.685e-022 -21.207 -21.245 -0.039 (0) - H[14C][18O]O[18O]- 6.214e-022 5.685e-022 -21.207 -21.245 -0.039 (0) - H[14C]O[18O]2- 6.214e-022 5.685e-022 -21.207 -21.245 -0.039 (0) - [14C]O2[18O]-2 5.549e-022 3.887e-022 -21.256 -21.410 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 9.136e-017 - O[18O] 9.118e-017 9.133e-017 -16.040 -16.039 0.001 (0) - [18O]2 9.096e-020 9.111e-020 -19.041 -19.040 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.59 -125.45 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.38 -21.89 -1.50 [14C][18O]2 - [14C]H4(g) -134.12 -136.98 -2.86 [14C]H4 - [14C]O2(g) -15.02 -16.49 -1.47 [14C]O2 - [14C]O[18O](g) -17.40 -19.19 -1.79 [14C]O[18O] - [18O]2(g) -16.75 -19.04 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.55 -13.39 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.70 -7.99 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.48 -5.29 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.38 -10.69 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.63 -123.49 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.22 -39.37 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.75 -13.64 -2.89 O2 - O[18O](g) -13.45 -16.34 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 50. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 49. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.1500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.51e-017 1.51e-017 3.02e-014 - Ca[14C]O2[18O](s) 9.29e-020 9.29e-020 1.86e-016 - Ca[14C]O[18O]2(s) 1.91e-022 1.91e-022 3.81e-019 - Ca[14C][18O]3(s) 1.30e-025 1.29e-025 2.61e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9903 permil - R(13C) 1.11586e-002 -1.9362 permil - R(14C) 3.04839e-014 2.5924 pmc - R(18O) H2O(l) 1.99519e-003 -4.9918 permil - R(18O) OH- 1.92122e-003 -41.879 permil - R(18O) H3O+ 2.04133e-003 18.016 permil - R(18O) O2(aq) 1.99519e-003 -4.9918 permil - R(13C) CO2(aq) 1.10787e-002 -9.0789 permil - R(14C) CO2(aq) 3.00488e-014 2.5554 pmc - R(18O) CO2(aq) 2.07916e-003 36.882 permil - R(18O) HCO3- 1.99519e-003 -4.9918 permil - R(13C) HCO3- 1.11751e-002 -0.45802 permil - R(14C) HCO3- 3.05740e-014 2.6001 pmc - R(18O) CO3-2 1.99519e-003 -4.9918 permil - R(13C) CO3-2 1.11590e-002 -1.8924 permil - R(14C) CO3-2 3.04863e-014 2.5926 pmc - R(18O) Calcite 2.05263e-003 23.655 permil - R(13C) Calcite 1.11972e-002 1.5217 permil - R(14C) Calcite 3.06952e-014 2.6104 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2373e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.6605e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.655e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.516e-005 6.497e-005 - [14C] 1.780e-016 1.775e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.134 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.089e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.584 -123.583 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 8.070e-040 - H2 4.035e-040 4.042e-040 -39.394 -39.393 0.001 (0) -O(0) 5.095e-014 - O2 2.538e-014 2.542e-014 -13.596 -13.595 0.001 (0) - O[18O] 1.013e-016 1.014e-016 -15.995 -15.994 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.539 -125.538 0.001 (0) -[13C](4) 6.516e-005 - H[13C]O3- 5.256e-005 4.809e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.587e-008 4.595e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.647e-010 3.653e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.106 -137.105 0.001 (0) -[14C](4) 1.780e-016 - H[14C]O3- 1.438e-016 1.316e-016 -15.842 -15.881 -0.039 (0) - [14C]O2 2.992e-017 2.997e-017 -16.524 -16.523 0.001 (0) - CaH[14C]O3+ 3.037e-018 2.786e-018 -17.518 -17.555 -0.037 (0) - H[14C][18O]O2- 2.869e-019 2.625e-019 -18.542 -18.581 -0.039 (0) - H[14C]O[18O]O- 2.869e-019 2.625e-019 -18.542 -18.581 -0.039 (0) - H[14C]O2[18O]- 2.869e-019 2.625e-019 -18.542 -18.581 -0.039 (0) - Ca[14C]O3 1.665e-019 1.667e-019 -18.779 -18.778 0.001 (0) - [14C]O[18O] 1.244e-019 1.246e-019 -18.905 -18.904 0.001 (0) - [14C]O3-2 8.540e-020 5.982e-020 -19.069 -19.223 -0.155 (0) - CaH[14C]O2[18O]+ 6.059e-021 5.558e-021 -20.218 -20.255 -0.037 (0) - CaH[14C][18O]O2+ 6.059e-021 5.558e-021 -20.218 -20.255 -0.037 (0) - CaH[14C]O[18O]O+ 6.059e-021 5.558e-021 -20.218 -20.255 -0.037 (0) - Ca[14C]O2[18O] 9.964e-022 9.981e-022 -21.002 -21.001 0.001 (0) - H[14C][18O]O[18O]- 5.724e-022 5.237e-022 -21.242 -21.281 -0.039 (0) - H[14C]O[18O]2- 5.724e-022 5.237e-022 -21.242 -21.281 -0.039 (0) - H[14C][18O]2O- 5.724e-022 5.237e-022 -21.242 -21.281 -0.039 (0) - [14C]O2[18O]-2 5.111e-022 3.581e-022 -21.291 -21.446 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.015e-016 - O[18O] 1.013e-016 1.014e-016 -15.995 -15.994 0.001 (0) - [18O]2 1.010e-019 1.012e-019 -18.996 -18.995 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.68 -125.54 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.42 -21.92 -1.50 [14C][18O]2 - [14C]H4(g) -134.25 -137.11 -2.86 [14C]H4 - [14C]O2(g) -15.05 -16.52 -1.47 [14C]O2 - [14C]O[18O](g) -17.44 -19.22 -1.79 [14C]O[18O] - [18O]2(g) -16.70 -18.99 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.58 -13.43 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.73 -8.03 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.52 -5.33 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.42 -10.73 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.72 -123.58 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.24 -39.39 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.70 -13.59 -2.89 O2 - O[18O](g) -13.40 -16.29 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 51. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 50. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.2000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.39e-017 1.39e-017 2.78e-014 - Ca[14C]O2[18O](s) 8.56e-020 8.56e-020 1.71e-016 - Ca[14C]O[18O]2(s) 1.76e-022 1.76e-022 3.51e-019 - Ca[14C][18O]3(s) 1.20e-025 1.19e-025 2.40e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9901 permil - R(13C) 1.11590e-002 -1.8931 permil - R(14C) 2.80826e-014 2.3882 pmc - R(18O) H2O(l) 1.99519e-003 -4.9916 permil - R(18O) OH- 1.92122e-003 -41.879 permil - R(18O) H3O+ 2.04133e-003 18.016 permil - R(18O) O2(aq) 1.99519e-003 -4.9916 permil - R(13C) CO2(aq) 1.10792e-002 -9.0362 permil - R(14C) CO2(aq) 2.76818e-014 2.3541 pmc - R(18O) CO2(aq) 2.07916e-003 36.882 permil - R(18O) HCO3- 1.99519e-003 -4.9916 permil - R(13C) HCO3- 1.11756e-002 -0.4149 permil - R(14C) HCO3- 2.81656e-014 2.3953 pmc - R(18O) CO3-2 1.99519e-003 -4.9916 permil - R(13C) CO3-2 1.11595e-002 -1.8494 permil - R(14C) CO3-2 2.80848e-014 2.3884 pmc - R(18O) Calcite 2.05263e-003 23.655 permil - R(13C) Calcite 1.11977e-002 1.5649 permil - R(14C) Calcite 2.82773e-014 2.4048 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.255e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6209e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.517e-005 6.498e-005 - [14C] 1.640e-016 1.635e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.184 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.107e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.982 -123.981 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.417e-040 - H2 3.209e-040 3.214e-040 -39.494 -39.493 0.001 (0) -O(0) 8.058e-014 - O2 4.013e-014 4.019e-014 -13.397 -13.396 0.001 (0) - O[18O] 1.601e-016 1.604e-016 -15.796 -15.795 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.937 -125.936 0.001 (0) -[13C](4) 6.517e-005 - H[13C]O3- 5.256e-005 4.809e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.588e-008 4.595e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.647e-010 3.653e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.539 -137.539 0.001 (0) -[14C](4) 1.640e-016 - H[14C]O3- 1.325e-016 1.212e-016 -15.878 -15.917 -0.039 (0) - [14C]O2 2.757e-017 2.761e-017 -16.560 -16.559 0.001 (0) - CaH[14C]O3+ 2.797e-018 2.566e-018 -17.553 -17.591 -0.037 (0) - H[14C][18O]O2- 2.643e-019 2.418e-019 -18.578 -18.617 -0.039 (0) - H[14C]O[18O]O- 2.643e-019 2.418e-019 -18.578 -18.617 -0.039 (0) - H[14C]O2[18O]- 2.643e-019 2.418e-019 -18.578 -18.617 -0.039 (0) - Ca[14C]O3 1.534e-019 1.536e-019 -18.814 -18.814 0.001 (0) - [14C]O[18O] 1.146e-019 1.148e-019 -18.941 -18.940 0.001 (0) - [14C]O3-2 7.867e-020 5.511e-020 -19.104 -19.259 -0.155 (0) - CaH[14C]O2[18O]+ 5.581e-021 5.120e-021 -20.253 -20.291 -0.037 (0) - CaH[14C][18O]O2+ 5.581e-021 5.120e-021 -20.253 -20.291 -0.037 (0) - CaH[14C]O[18O]O+ 5.581e-021 5.120e-021 -20.253 -20.291 -0.037 (0) - Ca[14C]O2[18O] 9.179e-022 9.194e-022 -21.037 -21.036 0.001 (0) - H[14C]O[18O]2- 5.274e-022 4.825e-022 -21.278 -21.317 -0.039 (0) - H[14C][18O]2O- 5.274e-022 4.825e-022 -21.278 -21.317 -0.039 (0) - H[14C][18O]O[18O]- 5.274e-022 4.825e-022 -21.278 -21.317 -0.039 (0) - [14C]O2[18O]-2 4.709e-022 3.299e-022 -21.327 -21.482 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.604e-016 - O[18O] 1.601e-016 1.604e-016 -15.796 -15.795 0.001 (0) - [18O]2 1.597e-019 1.600e-019 -18.797 -18.796 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.08 -125.94 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.46 -21.96 -1.50 [14C][18O]2 - [14C]H4(g) -134.68 -137.54 -2.86 [14C]H4 - [14C]O2(g) -15.09 -16.56 -1.47 [14C]O2 - [14C]O[18O](g) -17.47 -19.26 -1.79 [14C]O[18O] - [18O]2(g) -16.51 -18.80 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.62 -13.46 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.77 -8.06 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.56 -5.36 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.45 -10.76 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.12 -123.98 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.34 -39.49 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.50 -13.40 -2.89 O2 - O[18O](g) -13.20 -16.10 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 52. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 51. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.2500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.28e-017 1.28e-017 2.56e-014 - Ca[14C]O2[18O](s) 7.88e-020 7.88e-020 1.58e-016 - Ca[14C]O[18O]2(s) 1.62e-022 1.62e-022 3.24e-019 - Ca[14C][18O]3(s) 1.11e-025 1.10e-025 2.21e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.99 permil - R(13C) 1.11595e-002 -1.8535 permil - R(14C) 2.58705e-014 2.2001 pmc - R(18O) H2O(l) 1.99519e-003 -4.9915 permil - R(18O) OH- 1.92122e-003 -41.879 permil - R(18O) H3O+ 2.04133e-003 18.016 permil - R(18O) O2(aq) 1.99519e-003 -4.9915 permil - R(13C) CO2(aq) 1.10796e-002 -8.9968 permil - R(14C) CO2(aq) 2.55013e-014 2.1687 pmc - R(18O) CO2(aq) 2.07916e-003 36.882 permil - R(18O) HCO3- 1.99519e-003 -4.9915 permil - R(13C) HCO3- 1.11760e-002 -0.37517 permil - R(14C) HCO3- 2.59469e-014 2.2066 pmc - R(18O) CO3-2 1.99519e-003 -4.9915 permil - R(13C) CO3-2 1.11600e-002 -1.8097 permil - R(14C) CO3-2 2.58725e-014 2.2003 pmc - R(18O) Calcite 2.05263e-003 23.655 permil - R(13C) Calcite 1.11981e-002 1.6047 permil - R(14C) Calcite 2.60498e-014 2.2153 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2421e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 4.4409e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7585e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.517e-005 6.498e-005 - [14C] 1.511e-016 1.506e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.162 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.112e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.811 -123.811 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.078e-040 - H2 3.539e-040 3.545e-040 -39.451 -39.450 0.001 (0) -O(0) 6.623e-014 - O2 3.298e-014 3.304e-014 -13.482 -13.481 0.001 (0) - O[18O] 1.316e-016 1.318e-016 -15.881 -15.880 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.767 -125.766 0.001 (0) -[13C](4) 6.517e-005 - H[13C]O3- 5.257e-005 4.809e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.588e-008 4.595e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.405 -137.404 0.001 (0) -[14C](4) 1.511e-016 - H[14C]O3- 1.220e-016 1.117e-016 -15.913 -15.952 -0.039 (0) - [14C]O2 2.539e-017 2.544e-017 -16.595 -16.595 0.001 (0) - CaH[14C]O3+ 2.577e-018 2.364e-018 -17.589 -17.626 -0.037 (0) - H[14C][18O]O2- 2.435e-019 2.228e-019 -18.614 -18.652 -0.039 (0) - H[14C]O[18O]O- 2.435e-019 2.228e-019 -18.614 -18.652 -0.039 (0) - H[14C]O2[18O]- 2.435e-019 2.228e-019 -18.614 -18.652 -0.039 (0) - Ca[14C]O3 1.413e-019 1.415e-019 -18.850 -18.849 0.001 (0) - [14C]O[18O] 1.056e-019 1.058e-019 -18.976 -18.976 0.001 (0) - [14C]O3-2 7.247e-020 5.077e-020 -19.140 -19.294 -0.155 (0) - CaH[14C]O2[18O]+ 5.142e-021 4.717e-021 -20.289 -20.326 -0.037 (0) - CaH[14C][18O]O2+ 5.142e-021 4.717e-021 -20.289 -20.326 -0.037 (0) - CaH[14C]O[18O]O+ 5.142e-021 4.717e-021 -20.289 -20.326 -0.037 (0) - Ca[14C]O2[18O] 8.456e-022 8.470e-022 -21.073 -21.072 0.001 (0) - H[14C][18O]2O- 4.858e-022 4.445e-022 -21.314 -21.352 -0.039 (0) - H[14C][18O]O[18O]- 4.858e-022 4.445e-022 -21.314 -21.352 -0.039 (0) - H[14C]O[18O]2- 4.858e-022 4.445e-022 -21.314 -21.352 -0.039 (0) - [14C]O2[18O]-2 4.338e-022 3.039e-022 -21.363 -21.517 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.319e-016 - O[18O] 1.316e-016 1.318e-016 -15.881 -15.880 0.001 (0) - [18O]2 1.313e-019 1.315e-019 -18.882 -18.881 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.91 -125.77 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.49 -21.99 -1.50 [14C][18O]2 - [14C]H4(g) -134.54 -137.40 -2.86 [14C]H4 - [14C]O2(g) -15.13 -16.59 -1.47 [14C]O2 - [14C]O[18O](g) -17.51 -19.29 -1.79 [14C]O[18O] - [18O]2(g) -16.59 -18.88 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.65 -13.50 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.80 -8.10 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.59 -5.40 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.49 -10.80 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.95 -123.81 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.30 -39.45 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.59 -13.48 -2.89 O2 - O[18O](g) -13.29 -16.18 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 53. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 52. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.3000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.18e-017 1.18e-017 2.36e-014 - Ca[14C]O2[18O](s) 7.26e-020 7.26e-020 1.45e-016 - Ca[14C]O[18O]2(s) 1.49e-022 1.49e-022 2.98e-019 - Ca[14C][18O]3(s) 1.02e-025 1.01e-025 2.04e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9898 permil - R(13C) 1.11599e-002 -1.8169 permil - R(14C) 2.38327e-014 2.0268 pmc - R(18O) H2O(l) 1.99519e-003 -4.9914 permil - R(18O) OH- 1.92122e-003 -41.879 permil - R(18O) H3O+ 2.04133e-003 18.017 permil - R(18O) O2(aq) 1.99519e-003 -4.9914 permil - R(13C) CO2(aq) 1.10800e-002 -8.9605 permil - R(14C) CO2(aq) 2.34925e-014 1.9979 pmc - R(18O) CO2(aq) 2.07916e-003 36.883 permil - R(18O) HCO3- 1.99519e-003 -4.9914 permil - R(13C) HCO3- 1.11764e-002 -0.33856 permil - R(14C) HCO3- 2.39030e-014 2.0328 pmc - R(18O) CO3-2 1.99519e-003 -4.9914 permil - R(13C) CO3-2 1.11604e-002 -1.7732 permil - R(14C) CO3-2 2.38345e-014 2.0269 pmc - R(18O) Calcite 2.05263e-003 23.655 permil - R(13C) Calcite 1.11986e-002 1.6414 permil - R(14C) Calcite 2.39978e-014 2.0408 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2652e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5715e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.517e-005 6.498e-005 - [14C] 1.392e-016 1.388e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.159 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.111e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 39 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.785 -123.784 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.186e-040 - H2 3.593e-040 3.599e-040 -39.445 -39.444 0.001 (0) -O(0) 6.426e-014 - O2 3.200e-014 3.206e-014 -13.495 -13.494 0.001 (0) - O[18O] 1.277e-016 1.279e-016 -15.894 -15.893 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.741 -125.740 0.001 (0) -[13C](4) 6.517e-005 - H[13C]O3- 5.257e-005 4.809e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.588e-008 4.596e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.414 -137.413 0.001 (0) -[14C](4) 1.392e-016 - H[14C]O3- 1.124e-016 1.029e-016 -15.949 -15.988 -0.039 (0) - [14C]O2 2.339e-017 2.343e-017 -16.631 -16.630 0.001 (0) - CaH[14C]O3+ 2.374e-018 2.178e-018 -17.625 -17.662 -0.037 (0) - H[14C][18O]O2- 2.243e-019 2.052e-019 -18.649 -18.688 -0.039 (0) - H[14C]O[18O]O- 2.243e-019 2.052e-019 -18.649 -18.688 -0.039 (0) - H[14C]O2[18O]- 2.243e-019 2.052e-019 -18.649 -18.688 -0.039 (0) - Ca[14C]O3 1.301e-019 1.304e-019 -18.886 -18.885 0.001 (0) - [14C]O[18O] 9.728e-020 9.744e-020 -19.012 -19.011 0.001 (0) - [14C]O3-2 6.676e-020 4.677e-020 -19.175 -19.330 -0.155 (0) - CaH[14C]O2[18O]+ 4.737e-021 4.345e-021 -20.325 -20.362 -0.037 (0) - CaH[14C][18O]O2+ 4.737e-021 4.345e-021 -20.325 -20.362 -0.037 (0) - CaH[14C]O[18O]O+ 4.737e-021 4.345e-021 -20.325 -20.362 -0.037 (0) - Ca[14C]O2[18O] 7.790e-022 7.803e-022 -21.108 -21.108 0.001 (0) - H[14C][18O]O[18O]- 4.475e-022 4.094e-022 -21.349 -21.388 -0.039 (0) - H[14C]O[18O]2- 4.475e-022 4.094e-022 -21.349 -21.388 -0.039 (0) - H[14C][18O]2O- 4.475e-022 4.094e-022 -21.349 -21.388 -0.039 (0) - [14C]O2[18O]-2 3.996e-022 2.800e-022 -21.398 -21.553 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.280e-016 - O[18O] 1.277e-016 1.279e-016 -15.894 -15.893 0.001 (0) - [18O]2 1.274e-019 1.276e-019 -18.895 -18.894 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.88 -125.74 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.53 -22.03 -1.50 [14C][18O]2 - [14C]H4(g) -134.55 -137.41 -2.86 [14C]H4 - [14C]O2(g) -15.16 -16.63 -1.47 [14C]O2 - [14C]O[18O](g) -17.54 -19.33 -1.79 [14C]O[18O] - [18O]2(g) -16.60 -18.89 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.69 -13.54 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.84 -8.14 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.63 -5.44 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.53 -10.84 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.92 -123.78 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.29 -39.44 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.60 -13.49 -2.89 O2 - O[18O](g) -13.30 -16.19 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 54. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 53. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.3500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.09e-017 1.09e-017 2.17e-014 - Ca[14C]O2[18O](s) 6.69e-020 6.69e-020 1.34e-016 - Ca[14C]O[18O]2(s) 1.37e-022 1.37e-022 2.75e-019 - Ca[14C][18O]3(s) 9.40e-026 9.30e-026 1.88e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9897 permil - R(13C) 1.11603e-002 -1.7832 permil - R(14C) 2.19553e-014 1.8671 pmc - R(18O) H2O(l) 1.99519e-003 -4.9912 permil - R(18O) OH- 1.92123e-003 -41.879 permil - R(18O) H3O+ 2.04133e-003 18.017 permil - R(18O) O2(aq) 1.99519e-003 -4.9912 permil - R(13C) CO2(aq) 1.10804e-002 -8.927 permil - R(14C) CO2(aq) 2.16420e-014 1.8405 pmc - R(18O) CO2(aq) 2.07916e-003 36.883 permil - R(18O) HCO3- 1.99519e-003 -4.9912 permil - R(13C) HCO3- 1.11768e-002 -0.30483 permil - R(14C) HCO3- 2.20202e-014 1.8726 pmc - R(18O) CO3-2 1.99519e-003 -4.9912 permil - R(13C) CO3-2 1.11608e-002 -1.7395 permil - R(14C) CO3-2 2.19570e-014 1.8673 pmc - R(18O) Calcite 2.05263e-003 23.655 permil - R(13C) Calcite 1.11989e-002 1.6752 permil - R(14C) Calcite 2.21075e-014 1.8801 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2586e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7326e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.517e-005 6.498e-005 - [14C] 1.282e-016 1.278e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.154 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.102e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.740 -123.740 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.373e-040 - H2 3.686e-040 3.693e-040 -39.433 -39.433 0.001 (0) -O(0) 6.104e-014 - O2 3.040e-014 3.045e-014 -13.517 -13.516 0.001 (0) - O[18O] 1.213e-016 1.215e-016 -15.916 -15.915 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.696 -125.695 0.001 (0) -[13C](4) 6.517e-005 - H[13C]O3- 5.257e-005 4.809e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.588e-008 4.596e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.405 -137.404 0.001 (0) -[14C](4) 1.282e-016 - H[14C]O3- 1.036e-016 9.475e-017 -15.985 -16.023 -0.039 (0) - [14C]O2 2.155e-017 2.159e-017 -16.667 -16.666 0.001 (0) - CaH[14C]O3+ 2.187e-018 2.006e-018 -17.660 -17.698 -0.037 (0) - H[14C][18O]O2- 2.066e-019 1.891e-019 -18.685 -18.723 -0.039 (0) - H[14C]O[18O]O- 2.066e-019 1.891e-019 -18.685 -18.723 -0.039 (0) - H[14C]O2[18O]- 2.066e-019 1.891e-019 -18.685 -18.723 -0.039 (0) - Ca[14C]O3 1.199e-019 1.201e-019 -18.921 -18.920 0.001 (0) - [14C]O[18O] 8.962e-020 8.976e-020 -19.048 -19.047 0.001 (0) - [14C]O3-2 6.150e-020 4.309e-020 -19.211 -19.366 -0.155 (0) - CaH[14C]O2[18O]+ 4.364e-021 4.003e-021 -20.360 -20.398 -0.037 (0) - CaH[14C][18O]O2+ 4.364e-021 4.003e-021 -20.360 -20.398 -0.037 (0) - CaH[14C]O[18O]O+ 4.364e-021 4.003e-021 -20.360 -20.398 -0.037 (0) - Ca[14C]O2[18O] 7.176e-022 7.188e-022 -21.144 -21.143 0.001 (0) - H[14C]O[18O]2- 4.123e-022 3.772e-022 -21.385 -21.423 -0.039 (0) - H[14C][18O]2O- 4.123e-022 3.772e-022 -21.385 -21.423 -0.039 (0) - H[14C][18O]O[18O]- 4.123e-022 3.772e-022 -21.385 -21.423 -0.039 (0) - [14C]O2[18O]-2 3.681e-022 2.579e-022 -21.434 -21.589 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.216e-016 - O[18O] 1.213e-016 1.215e-016 -15.916 -15.915 0.001 (0) - [18O]2 1.210e-019 1.212e-019 -18.917 -18.916 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.84 -125.70 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.56 -22.07 -1.50 [14C][18O]2 - [14C]H4(g) -134.54 -137.40 -2.86 [14C]H4 - [14C]O2(g) -15.20 -16.67 -1.47 [14C]O2 - [14C]O[18O](g) -17.58 -19.37 -1.79 [14C]O[18O] - [18O]2(g) -16.63 -18.92 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.73 -13.57 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.87 -8.17 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.66 -5.47 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.56 -10.87 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.88 -123.74 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.28 -39.43 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.62 -13.52 -2.89 O2 - O[18O](g) -13.32 -16.22 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 55. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 54. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.4000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.00e-017 1.00e-017 2.00e-014 - Ca[14C]O2[18O](s) 6.16e-020 6.16e-020 1.23e-016 - Ca[14C]O[18O]2(s) 1.27e-022 1.27e-022 2.53e-019 - Ca[14C][18O]3(s) 8.66e-026 8.56e-026 1.73e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9896 permil - R(13C) 1.11606e-002 -1.7522 permil - R(14C) 2.02258e-014 1.72 pmc - R(18O) H2O(l) 1.99519e-003 -4.9911 permil - R(18O) OH- 1.92123e-003 -41.878 permil - R(18O) H3O+ 2.04133e-003 18.017 permil - R(18O) O2(aq) 1.99519e-003 -4.9911 permil - R(13C) CO2(aq) 1.10807e-002 -8.8962 permil - R(14C) CO2(aq) 1.99372e-014 1.6955 pmc - R(18O) CO2(aq) 2.07916e-003 36.883 permil - R(18O) HCO3- 1.99519e-003 -4.9911 permil - R(13C) HCO3- 1.11771e-002 -0.27374 permil - R(14C) HCO3- 2.02856e-014 1.7251 pmc - R(18O) CO3-2 1.99519e-003 -4.9911 permil - R(13C) CO3-2 1.11611e-002 -1.7084 permil - R(14C) CO3-2 2.02274e-014 1.7202 pmc - R(18O) Calcite 2.05263e-003 23.655 permil - R(13C) Calcite 1.11993e-002 1.7064 permil - R(14C) Calcite 2.03660e-014 1.732 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2555e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7719e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.518e-005 6.499e-005 - [14C] 1.181e-016 1.178e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.139 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.098e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.623 -123.623 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.888e-040 - H2 3.944e-040 3.950e-040 -39.404 -39.403 0.001 (0) -O(0) 5.333e-014 - O2 2.656e-014 2.660e-014 -13.576 -13.575 0.001 (0) - O[18O] 1.060e-016 1.062e-016 -15.975 -15.974 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.579 -125.578 0.001 (0) -[13C](4) 6.518e-005 - H[13C]O3- 5.257e-005 4.810e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.588e-008 4.596e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.324 -137.323 0.001 (0) -[14C](4) 1.181e-016 - H[14C]O3- 9.541e-017 8.729e-017 -16.020 -16.059 -0.039 (0) - [14C]O2 1.985e-017 1.989e-017 -16.702 -16.701 0.001 (0) - CaH[14C]O3+ 2.015e-018 1.848e-018 -17.696 -17.733 -0.037 (0) - H[14C][18O]O2- 1.904e-019 1.742e-019 -18.720 -18.759 -0.039 (0) - H[14C]O[18O]O- 1.904e-019 1.742e-019 -18.720 -18.759 -0.039 (0) - H[14C]O2[18O]- 1.904e-019 1.742e-019 -18.720 -18.759 -0.039 (0) - Ca[14C]O3 1.105e-019 1.106e-019 -18.957 -18.956 0.001 (0) - [14C]O[18O] 8.256e-020 8.269e-020 -19.083 -19.083 0.001 (0) - [14C]O3-2 5.666e-020 3.969e-020 -19.247 -19.401 -0.155 (0) - CaH[14C]O2[18O]+ 4.020e-021 3.688e-021 -20.396 -20.433 -0.037 (0) - CaH[14C][18O]O2+ 4.020e-021 3.688e-021 -20.396 -20.433 -0.037 (0) - CaH[14C]O[18O]O+ 4.020e-021 3.688e-021 -20.396 -20.433 -0.037 (0) - Ca[14C]O2[18O] 6.611e-022 6.622e-022 -21.180 -21.179 0.001 (0) - H[14C][18O]2O- 3.798e-022 3.475e-022 -21.420 -21.459 -0.039 (0) - H[14C][18O]O[18O]- 3.798e-022 3.475e-022 -21.420 -21.459 -0.039 (0) - H[14C]O[18O]2- 3.798e-022 3.475e-022 -21.420 -21.459 -0.039 (0) - [14C]O2[18O]-2 3.391e-022 2.376e-022 -21.470 -21.624 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.062e-016 - O[18O] 1.060e-016 1.062e-016 -15.975 -15.974 0.001 (0) - [18O]2 1.057e-019 1.059e-019 -18.976 -18.975 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.72 -125.58 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.60 -22.10 -1.50 [14C][18O]2 - [14C]H4(g) -134.46 -137.32 -2.86 [14C]H4 - [14C]O2(g) -15.23 -16.70 -1.47 [14C]O2 - [14C]O[18O](g) -17.61 -19.40 -1.79 [14C]O[18O] - [18O]2(g) -16.68 -18.98 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.76 -13.61 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.91 -8.21 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.70 -5.51 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.60 -10.91 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.76 -123.62 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.25 -39.40 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.68 -13.58 -2.89 O2 - O[18O](g) -13.38 -16.28 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 56. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 55. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.4500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 9.22e-018 9.22e-018 1.84e-014 - Ca[14C]O2[18O](s) 5.68e-020 5.68e-020 1.14e-016 - Ca[14C]O[18O]2(s) 1.17e-022 1.17e-022 2.33e-019 - Ca[14C][18O]3(s) 7.97e-026 7.87e-026 1.59e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9894 permil - R(13C) 1.11609e-002 -1.7236 permil - R(14C) 1.86326e-014 1.5846 pmc - R(18O) H2O(l) 1.99519e-003 -4.9909 permil - R(18O) OH- 1.92123e-003 -41.878 permil - R(18O) H3O+ 2.04133e-003 18.017 permil - R(18O) O2(aq) 1.99519e-003 -4.9909 permil - R(13C) CO2(aq) 1.10811e-002 -8.8678 permil - R(14C) CO2(aq) 1.83667e-014 1.5619 pmc - R(18O) CO2(aq) 2.07916e-003 36.883 permil - R(18O) HCO3- 1.99519e-003 -4.9909 permil - R(13C) HCO3- 1.11775e-002 -0.2451 permil - R(14C) HCO3- 1.86876e-014 1.5892 pmc - R(18O) CO3-2 1.99519e-003 -4.9909 permil - R(13C) CO3-2 1.11614e-002 -1.6798 permil - R(14C) CO3-2 1.86341e-014 1.5847 pmc - R(18O) Calcite 2.05263e-003 23.655 permil - R(13C) Calcite 1.11996e-002 1.7351 permil - R(14C) Calcite 1.87617e-014 1.5955 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2516e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.4401e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6463e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.518e-005 6.499e-005 - [14C] 1.088e-016 1.085e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.139 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.542e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.624 -123.623 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.884e-040 - H2 3.942e-040 3.949e-040 -39.404 -39.404 0.001 (0) -O(0) 5.338e-014 - O2 2.659e-014 2.663e-014 -13.575 -13.575 0.001 (0) - O[18O] 1.061e-016 1.063e-016 -15.974 -15.974 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.579 -125.579 0.001 (0) -[13C](4) 6.518e-005 - H[13C]O3- 5.257e-005 4.810e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.588e-008 4.596e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.360 -137.359 0.001 (0) -[14C](4) 1.088e-016 - H[14C]O3- 8.790e-017 8.041e-017 -16.056 -16.095 -0.039 (0) - [14C]O2 1.829e-017 1.832e-017 -16.738 -16.737 0.001 (0) - CaH[14C]O3+ 1.856e-018 1.703e-018 -17.731 -17.769 -0.037 (0) - H[14C][18O]O2- 1.754e-019 1.604e-019 -18.756 -18.795 -0.039 (0) - H[14C]O[18O]O- 1.754e-019 1.604e-019 -18.756 -18.795 -0.039 (0) - H[14C]O2[18O]- 1.754e-019 1.604e-019 -18.756 -18.795 -0.039 (0) - Ca[14C]O3 1.018e-019 1.019e-019 -18.992 -18.992 0.001 (0) - [14C]O[18O] 7.605e-020 7.618e-020 -19.119 -19.118 0.001 (0) - [14C]O3-2 5.220e-020 3.657e-020 -19.282 -19.437 -0.155 (0) - CaH[14C]O2[18O]+ 3.703e-021 3.397e-021 -20.431 -20.469 -0.037 (0) - CaH[14C][18O]O2+ 3.703e-021 3.397e-021 -20.431 -20.469 -0.037 (0) - CaH[14C]O[18O]O+ 3.703e-021 3.397e-021 -20.431 -20.469 -0.037 (0) - Ca[14C]O2[18O] 6.090e-022 6.100e-022 -21.215 -21.215 0.001 (0) - H[14C][18O]O[18O]- 3.499e-022 3.201e-022 -21.456 -21.495 -0.039 (0) - H[14C]O[18O]2- 3.499e-022 3.201e-022 -21.456 -21.495 -0.039 (0) - H[14C][18O]2O- 3.499e-022 3.201e-022 -21.456 -21.495 -0.039 (0) - [14C]O2[18O]-2 3.124e-022 2.189e-022 -21.505 -21.660 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.063e-016 - O[18O] 1.061e-016 1.063e-016 -15.974 -15.974 0.001 (0) - [18O]2 1.058e-019 1.060e-019 -18.975 -18.975 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.72 -125.58 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.63 -22.14 -1.50 [14C][18O]2 - [14C]H4(g) -134.50 -137.36 -2.86 [14C]H4 - [14C]O2(g) -15.27 -16.74 -1.47 [14C]O2 - [14C]O[18O](g) -17.65 -19.44 -1.79 [14C]O[18O] - [18O]2(g) -16.68 -18.97 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.80 -13.64 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.94 -8.24 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.73 -5.54 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.63 -10.94 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.76 -123.62 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.25 -39.40 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.68 -13.57 -2.89 O2 - O[18O](g) -13.38 -16.27 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 57. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 56. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.5000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 8.49e-018 8.49e-018 1.70e-014 - Ca[14C]O2[18O](s) 5.23e-020 5.23e-020 1.05e-016 - Ca[14C]O[18O]2(s) 1.07e-022 1.07e-022 2.15e-019 - Ca[14C][18O]3(s) 7.35e-026 7.25e-026 1.47e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9893 permil - R(13C) 1.11612e-002 -1.6972 permil - R(14C) 1.71649e-014 1.4597 pmc - R(18O) H2O(l) 1.99519e-003 -4.9908 permil - R(18O) OH- 1.92123e-003 -41.878 permil - R(18O) H3O+ 2.04133e-003 18.017 permil - R(18O) O2(aq) 1.99519e-003 -4.9908 permil - R(13C) CO2(aq) 1.10813e-002 -8.8417 permil - R(14C) CO2(aq) 1.69199e-014 1.4389 pmc - R(18O) CO2(aq) 2.07916e-003 36.883 permil - R(18O) HCO3- 1.99519e-003 -4.9908 permil - R(13C) HCO3- 1.11778e-002 -0.2187 permil - R(14C) HCO3- 1.72156e-014 1.4641 pmc - R(18O) CO3-2 1.99519e-003 -4.9908 permil - R(13C) CO3-2 1.11617e-002 -1.6535 permil - R(14C) CO3-2 1.71662e-014 1.4599 pmc - R(18O) Calcite 2.05263e-003 23.656 permil - R(13C) Calcite 1.11999e-002 1.7615 permil - R(14C) Calcite 1.72838e-014 1.4699 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2558e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5835e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.518e-005 6.499e-005 - [14C] 1.002e-016 9.995e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.088 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.542e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 32 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.217 -123.217 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 9.964e-040 - H2 4.982e-040 4.990e-040 -39.303 -39.302 0.001 (0) -O(0) 3.342e-014 - O2 1.665e-014 1.667e-014 -13.779 -13.778 0.001 (0) - O[18O] 6.642e-017 6.653e-017 -16.178 -16.177 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.173 -125.172 0.001 (0) -[13C](4) 6.518e-005 - H[13C]O3- 5.257e-005 4.810e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-008 4.596e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.190e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.989 -136.988 0.001 (0) -[14C](4) 1.002e-016 - H[14C]O3- 8.097e-017 7.408e-017 -16.092 -16.130 -0.039 (0) - [14C]O2 1.685e-017 1.688e-017 -16.773 -16.773 0.001 (0) - CaH[14C]O3+ 1.710e-018 1.569e-018 -17.767 -17.805 -0.037 (0) - H[14C][18O]O2- 1.616e-019 1.478e-019 -18.792 -18.830 -0.039 (0) - H[14C]O[18O]O- 1.616e-019 1.478e-019 -18.792 -18.830 -0.039 (0) - H[14C]O2[18O]- 1.616e-019 1.478e-019 -18.792 -18.830 -0.039 (0) - Ca[14C]O3 9.374e-020 9.389e-020 -19.028 -19.027 0.001 (0) - [14C]O[18O] 7.006e-020 7.018e-020 -19.155 -19.154 0.001 (0) - [14C]O3-2 4.808e-020 3.369e-020 -19.318 -19.473 -0.155 (0) - CaH[14C]O2[18O]+ 3.412e-021 3.129e-021 -20.467 -20.505 -0.037 (0) - CaH[14C][18O]O2+ 3.412e-021 3.129e-021 -20.467 -20.505 -0.037 (0) - CaH[14C]O[18O]O+ 3.412e-021 3.129e-021 -20.467 -20.505 -0.037 (0) - Ca[14C]O2[18O] 5.611e-022 5.620e-022 -21.251 -21.250 0.001 (0) - H[14C]O[18O]2- 3.223e-022 2.949e-022 -21.492 -21.530 -0.039 (0) - H[14C][18O]2O- 3.223e-022 2.949e-022 -21.492 -21.530 -0.039 (0) - H[14C][18O]O[18O]- 3.223e-022 2.949e-022 -21.492 -21.530 -0.039 (0) - [14C]O2[18O]-2 2.878e-022 2.016e-022 -21.541 -21.695 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 6.656e-017 - O[18O] 6.642e-017 6.653e-017 -16.178 -16.177 0.001 (0) - [18O]2 6.626e-020 6.637e-020 -19.179 -19.178 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.31 -125.17 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.67 -22.17 -1.50 [14C][18O]2 - [14C]H4(g) -134.13 -136.99 -2.86 [14C]H4 - [14C]O2(g) -15.30 -16.77 -1.47 [14C]O2 - [14C]O[18O](g) -17.69 -19.47 -1.79 [14C]O[18O] - [18O]2(g) -16.89 -19.18 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.83 -13.68 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.98 -8.28 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.77 -5.58 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.67 -10.98 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.36 -123.22 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.15 -39.30 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.89 -13.78 -2.89 O2 - O[18O](g) -13.59 -16.48 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 58. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 57. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.5500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 7.82e-018 7.82e-018 1.56e-014 - Ca[14C]O2[18O](s) 4.82e-020 4.82e-020 9.64e-017 - Ca[14C]O[18O]2(s) 9.89e-023 9.89e-023 1.98e-019 - Ca[14C][18O]3(s) 6.77e-026 6.67e-026 1.35e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9891 permil - R(13C) 1.11615e-002 -1.6729 permil - R(14C) 1.58128e-014 1.3448 pmc - R(18O) H2O(l) 1.99519e-003 -4.9907 permil - R(18O) OH- 1.92123e-003 -41.878 permil - R(18O) H3O+ 2.04133e-003 18.017 permil - R(18O) O2(aq) 1.99519e-003 -4.9907 permil - R(13C) CO2(aq) 1.10816e-002 -8.8175 permil - R(14C) CO2(aq) 1.55871e-014 1.3256 pmc - R(18O) CO2(aq) 2.07916e-003 36.883 permil - R(18O) HCO3- 1.99519e-003 -4.9907 permil - R(13C) HCO3- 1.11780e-002 -0.19438 permil - R(14C) HCO3- 1.58595e-014 1.3487 pmc - R(18O) CO3-2 1.99519e-003 -4.9907 permil - R(13C) CO3-2 1.11620e-002 -1.6292 permil - R(14C) CO3-2 1.58140e-014 1.3449 pmc - R(18O) Calcite 2.05263e-003 23.656 permil - R(13C) Calcite 1.12002e-002 1.7859 permil - R(14C) Calcite 1.59224e-014 1.3541 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2575e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8472e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.518e-005 6.499e-005 - [14C] 9.234e-017 9.207e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.089 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.537e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.222 -123.222 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 9.934e-040 - H2 4.967e-040 4.975e-040 -39.304 -39.303 0.001 (0) -O(0) 3.362e-014 - O2 1.674e-014 1.677e-014 -13.776 -13.775 0.001 (0) - O[18O] 6.682e-017 6.693e-017 -16.175 -16.174 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.178 -125.177 0.001 (0) -[13C](4) 6.518e-005 - H[13C]O3- 5.258e-005 4.810e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-008 4.596e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.190e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.030 -137.029 0.001 (0) -[14C](4) 9.234e-017 - H[14C]O3- 7.459e-017 6.824e-017 -16.127 -16.166 -0.039 (0) - [14C]O2 1.552e-017 1.555e-017 -16.809 -16.808 0.001 (0) - CaH[14C]O3+ 1.575e-018 1.445e-018 -17.803 -17.840 -0.037 (0) - H[14C][18O]O2- 1.488e-019 1.362e-019 -18.827 -18.866 -0.039 (0) - H[14C]O[18O]O- 1.488e-019 1.362e-019 -18.827 -18.866 -0.039 (0) - H[14C]O2[18O]- 1.488e-019 1.362e-019 -18.827 -18.866 -0.039 (0) - Ca[14C]O3 8.635e-020 8.649e-020 -19.064 -19.063 0.001 (0) - [14C]O[18O] 6.454e-020 6.465e-020 -19.190 -19.189 0.001 (0) - [14C]O3-2 4.430e-020 3.103e-020 -19.354 -19.508 -0.155 (0) - CaH[14C]O2[18O]+ 3.143e-021 2.883e-021 -20.503 -20.540 -0.037 (0) - CaH[14C][18O]O2+ 3.143e-021 2.883e-021 -20.503 -20.540 -0.037 (0) - CaH[14C]O[18O]O+ 3.143e-021 2.883e-021 -20.503 -20.540 -0.037 (0) - Ca[14C]O2[18O] 5.169e-022 5.177e-022 -21.287 -21.286 0.001 (0) - H[14C][18O]2O- 2.969e-022 2.717e-022 -21.527 -21.566 -0.039 (0) - H[14C][18O]O[18O]- 2.969e-022 2.717e-022 -21.527 -21.566 -0.039 (0) - H[14C]O[18O]2- 2.969e-022 2.717e-022 -21.527 -21.566 -0.039 (0) - [14C]O2[18O]-2 2.651e-022 1.857e-022 -21.577 -21.731 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 6.695e-017 - O[18O] 6.682e-017 6.693e-017 -16.175 -16.174 0.001 (0) - [18O]2 6.666e-020 6.677e-020 -19.176 -19.175 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.32 -125.18 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.70 -22.21 -1.50 [14C][18O]2 - [14C]H4(g) -134.17 -137.03 -2.86 [14C]H4 - [14C]O2(g) -15.34 -16.81 -1.47 [14C]O2 - [14C]O[18O](g) -17.72 -19.51 -1.79 [14C]O[18O] - [18O]2(g) -16.89 -19.18 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.87 -13.71 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.02 -8.31 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.81 -5.61 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.70 -11.01 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.36 -123.22 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.15 -39.30 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.88 -13.78 -2.89 O2 - O[18O](g) -13.58 -16.48 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 59. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 58. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.6000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 7.21e-018 7.21e-018 1.44e-014 - Ca[14C]O2[18O](s) 4.44e-020 4.44e-020 8.88e-017 - Ca[14C]O[18O]2(s) 9.11e-023 9.11e-023 1.82e-019 - Ca[14C][18O]3(s) 6.23e-026 6.13e-026 1.25e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.989 permil - R(13C) 1.11617e-002 -1.6506 permil - R(14C) 1.45672e-014 1.2388 pmc - R(18O) H2O(l) 1.99519e-003 -4.9905 permil - R(18O) OH- 1.92123e-003 -41.878 permil - R(18O) H3O+ 2.04133e-003 18.017 permil - R(13C) CO2(aq) 1.10819e-002 -8.7953 permil - R(14C) CO2(aq) 1.43593e-014 1.2211 pmc - R(18O) CO2(aq) 2.07916e-003 36.883 permil - R(18O) HCO3- 1.99519e-003 -4.9905 permil - R(13C) HCO3- 1.11783e-002 -0.17197 permil - R(14C) HCO3- 1.46102e-014 1.2425 pmc - R(18O) CO3-2 1.99519e-003 -4.9905 permil - R(13C) CO3-2 1.11622e-002 -1.6068 permil - R(14C) CO3-2 1.45683e-014 1.2389 pmc - R(13C) CH4(aq) 1.10819e-002 -8.7953 permil - R(14C) CH4(aq) 1.43593e-014 1.2211 pmc - R(18O) Calcite 2.05263e-003 23.656 permil - R(13C) Calcite 1.12004e-002 1.8083 permil - R(14C) Calcite 1.46681e-014 1.2474 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6003e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.1324e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -8.9928e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.518e-005 6.499e-005 - [14C] 8.507e-017 8.482e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.600 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.535e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 56 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.960e-022 - CH4 1.960e-022 1.963e-022 -21.708 -21.707 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.376e-014 - H2 1.188e-014 1.190e-014 -13.925 -13.925 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -64.533 -64.533 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -66.932 -66.932 0.001 (0) -[13C](-4) 2.172e-024 - [13C]H4 2.172e-024 2.175e-024 -23.663 -23.663 0.001 (0) -[13C](4) 6.518e-005 - H[13C]O3- 5.258e-005 4.810e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.105e-005 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-008 4.596e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.190e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.814e-036 - [14C]H4 2.814e-036 2.818e-036 -35.551 -35.550 0.001 (0) -[14C](4) 8.507e-017 - H[14C]O3- 6.872e-017 6.287e-017 -16.163 -16.202 -0.039 (0) - [14C]O2 1.430e-017 1.432e-017 -16.845 -16.844 0.001 (0) - CaH[14C]O3+ 1.451e-018 1.331e-018 -17.838 -17.876 -0.037 (0) - H[14C][18O]O2- 1.371e-019 1.254e-019 -18.863 -18.902 -0.039 (0) - H[14C]O[18O]O- 1.371e-019 1.254e-019 -18.863 -18.902 -0.039 (0) - H[14C]O2[18O]- 1.371e-019 1.254e-019 -18.863 -18.902 -0.039 (0) - Ca[14C]O3 7.955e-020 7.968e-020 -19.099 -19.099 0.001 (0) - [14C]O[18O] 5.946e-020 5.956e-020 -19.226 -19.225 0.001 (0) - [14C]O3-2 4.081e-020 2.859e-020 -19.389 -19.544 -0.155 (0) - CaH[14C]O2[18O]+ 2.895e-021 2.656e-021 -20.538 -20.576 -0.037 (0) - CaH[14C][18O]O2+ 2.895e-021 2.656e-021 -20.538 -20.576 -0.037 (0) - CaH[14C]O[18O]O+ 2.895e-021 2.656e-021 -20.538 -20.576 -0.037 (0) - Ca[14C]O2[18O] 4.762e-022 4.769e-022 -21.322 -21.322 0.001 (0) - H[14C][18O]O[18O]- 2.736e-022 2.503e-022 -21.563 -21.602 -0.039 (0) - H[14C]O[18O]2- 2.736e-022 2.503e-022 -21.563 -21.602 -0.039 (0) - H[14C][18O]2O- 2.736e-022 2.503e-022 -21.563 -21.602 -0.039 (0) - [14C]O2[18O]-2 2.443e-022 1.711e-022 -21.612 -21.767 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -66.932 -66.932 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -69.933 -69.933 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -20.80 -23.66 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.74 -22.24 -1.50 [14C][18O]2 - [14C]H4(g) -32.69 -35.55 -2.86 [14C]H4 - [14C]O2(g) -15.38 -16.84 -1.47 [14C]O2 - [14C]O[18O](g) -17.76 -19.54 -1.79 [14C]O[18O] - [18O]2(g) -67.64 -69.93 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.90 -13.75 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.05 -8.35 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.84 -5.65 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.74 -11.05 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -18.85 -21.71 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.77 -13.92 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.64 -64.53 -2.89 O2 - O[18O](g) -64.34 -67.23 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 60. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 59. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.6500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 6.64e-018 6.64e-018 1.33e-014 - Ca[14C]O2[18O](s) 4.09e-020 4.09e-020 8.18e-017 - Ca[14C]O[18O]2(s) 8.39e-023 8.39e-023 1.68e-019 - Ca[14C][18O]3(s) 5.74e-026 5.64e-026 1.15e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9889 permil - R(13C) 1.11620e-002 -1.6299 permil - R(14C) 1.34197e-014 1.1412 pmc - R(18O) H2O(l) 1.99519e-003 -4.9904 permil - R(18O) OH- 1.92123e-003 -41.878 permil - R(18O) H3O+ 2.04133e-003 18.018 permil - R(13C) CO2(aq) 1.10821e-002 -8.7748 permil - R(14C) CO2(aq) 1.32282e-014 1.125 pmc - R(18O) CO2(aq) 2.07916e-003 36.884 permil - R(18O) HCO3- 1.99519e-003 -4.9904 permil - R(13C) HCO3- 1.11785e-002 -0.15131 permil - R(14C) HCO3- 1.34593e-014 1.1446 pmc - R(18O) CO3-2 1.99519e-003 -4.9904 permil - R(13C) CO3-2 1.11625e-002 -1.5862 permil - R(14C) CO3-2 1.34207e-014 1.1413 pmc - R(13C) CH4(aq) 1.10821e-002 -8.7748 permil - R(14C) CH4(aq) 1.32282e-014 1.125 pmc - R(18O) Calcite 2.05263e-003 23.656 permil - R(13C) Calcite 1.12006e-002 1.829 permil - R(14C) Calcite 1.35127e-014 1.1491 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7639e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.3545e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.518e-005 6.499e-005 - [14C] 7.837e-017 7.814e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.839 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.530e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 33 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.594e-020 - CH4 1.594e-020 1.596e-020 -19.798 -19.797 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.135e-014 - H2 3.567e-014 3.573e-014 -13.448 -13.447 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -65.489 -65.488 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -67.888 -67.887 0.001 (0) -[13C](-4) 1.766e-022 - [13C]H4 1.766e-022 1.769e-022 -21.753 -21.752 0.001 (0) -[13C](4) 6.518e-005 - H[13C]O3- 5.258e-005 4.810e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-008 4.596e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.190e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.108e-034 - [14C]H4 2.108e-034 2.112e-034 -33.676 -33.675 0.001 (0) -[14C](4) 7.837e-017 - H[14C]O3- 6.330e-017 5.792e-017 -16.199 -16.237 -0.039 (0) - [14C]O2 1.317e-017 1.319e-017 -16.880 -16.880 0.001 (0) - CaH[14C]O3+ 1.337e-018 1.226e-018 -17.874 -17.911 -0.037 (0) - H[14C][18O]O2- 1.263e-019 1.156e-019 -18.899 -18.937 -0.039 (0) - H[14C]O[18O]O- 1.263e-019 1.156e-019 -18.899 -18.937 -0.039 (0) - H[14C]O2[18O]- 1.263e-019 1.156e-019 -18.899 -18.937 -0.039 (0) - Ca[14C]O3 7.328e-020 7.340e-020 -19.135 -19.134 0.001 (0) - [14C]O[18O] 5.478e-020 5.487e-020 -19.261 -19.261 0.001 (0) - [14C]O3-2 3.759e-020 2.634e-020 -19.425 -19.579 -0.155 (0) - CaH[14C]O2[18O]+ 2.667e-021 2.447e-021 -20.574 -20.611 -0.037 (0) - CaH[14C][18O]O2+ 2.667e-021 2.447e-021 -20.574 -20.611 -0.037 (0) - CaH[14C]O[18O]O+ 2.667e-021 2.447e-021 -20.574 -20.611 -0.037 (0) - Ca[14C]O2[18O] 4.386e-022 4.394e-022 -21.358 -21.357 0.001 (0) - H[14C]O[18O]2- 2.520e-022 2.306e-022 -21.599 -21.637 -0.039 (0) - H[14C][18O]2O- 2.520e-022 2.306e-022 -21.599 -21.637 -0.039 (0) - H[14C][18O]O[18O]- 2.520e-022 2.306e-022 -21.599 -21.637 -0.039 (0) - [14C]O2[18O]-2 2.250e-022 1.576e-022 -21.648 -21.802 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -67.888 -67.887 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -70.889 -70.888 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.89 -21.75 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.78 -22.28 -1.50 [14C][18O]2 - [14C]H4(g) -30.82 -33.68 -2.86 [14C]H4 - [14C]O2(g) -15.41 -16.88 -1.47 [14C]O2 - [14C]O[18O](g) -17.79 -19.58 -1.79 [14C]O[18O] - [18O]2(g) -68.60 -70.89 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.94 -13.79 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.09 -8.39 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.88 -5.69 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.78 -11.09 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.94 -19.80 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.30 -13.45 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.60 -65.49 -2.89 O2 - O[18O](g) -65.30 -68.19 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 61. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 60. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.7000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 6.12e-018 6.12e-018 1.22e-014 - Ca[14C]O2[18O](s) 3.77e-020 3.77e-020 7.53e-017 - Ca[14C]O[18O]2(s) 7.73e-023 7.73e-023 1.55e-019 - Ca[14C][18O]3(s) 5.29e-026 5.19e-026 1.06e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9887 permil - R(13C) 1.11622e-002 -1.6109 permil - R(14C) 1.23626e-014 1.0513 pmc - R(18O) H2O(l) 1.99519e-003 -4.9902 permil - R(18O) OH- 1.92123e-003 -41.878 permil - R(18O) H3O+ 2.04133e-003 18.018 permil - R(13C) CO2(aq) 1.10823e-002 -8.756 permil - R(14C) CO2(aq) 1.21861e-014 1.0363 pmc - R(18O) CO2(aq) 2.07916e-003 36.884 permil - R(18O) HCO3- 1.99519e-003 -4.9902 permil - R(13C) HCO3- 1.11787e-002 -0.13228 permil - R(14C) HCO3- 1.23991e-014 1.0544 pmc - R(18O) CO3-2 1.99519e-003 -4.9902 permil - R(13C) CO3-2 1.11627e-002 -1.5672 permil - R(14C) CO3-2 1.23635e-014 1.0514 pmc - R(13C) CH4(aq) 1.10823e-002 -8.756 permil - R(14C) CH4(aq) 1.21861e-014 1.0363 pmc - R(18O) Calcite 2.05264e-003 23.656 permil - R(13C) Calcite 1.12009e-002 1.8481 permil - R(14C) Calcite 1.24483e-014 1.0586 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5989e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 5.9952e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -6.2172e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.518e-005 6.499e-005 - [14C] 7.219e-017 7.198e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.882 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.519e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 3.517e-020 - CH4 3.517e-020 3.523e-020 -19.454 -19.453 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 8.696e-014 - H2 4.348e-014 4.355e-014 -13.362 -13.361 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -65.660 -65.660 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.059 -68.059 0.001 (0) -[13C](-4) 3.898e-022 - [13C]H4 3.898e-022 3.904e-022 -21.409 -21.408 0.001 (0) -[13C](4) 6.518e-005 - H[13C]O3- 5.258e-005 4.810e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.190e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 4.286e-034 - [14C]H4 4.286e-034 4.293e-034 -33.368 -33.367 0.001 (0) -[14C](4) 7.219e-017 - H[14C]O3- 5.832e-017 5.335e-017 -16.234 -16.273 -0.039 (0) - [14C]O2 1.213e-017 1.215e-017 -16.916 -16.915 0.001 (0) - CaH[14C]O3+ 1.231e-018 1.130e-018 -17.910 -17.947 -0.037 (0) - H[14C][18O]O2- 1.164e-019 1.065e-019 -18.934 -18.973 -0.039 (0) - H[14C]O[18O]O- 1.164e-019 1.065e-019 -18.934 -18.973 -0.039 (0) - H[14C]O2[18O]- 1.164e-019 1.065e-019 -18.934 -18.973 -0.039 (0) - Ca[14C]O3 6.751e-020 6.762e-020 -19.171 -19.170 0.001 (0) - [14C]O[18O] 5.046e-020 5.054e-020 -19.297 -19.296 0.001 (0) - [14C]O3-2 3.463e-020 2.426e-020 -19.461 -19.615 -0.155 (0) - CaH[14C]O2[18O]+ 2.457e-021 2.254e-021 -20.610 -20.647 -0.037 (0) - CaH[14C][18O]O2+ 2.457e-021 2.254e-021 -20.610 -20.647 -0.037 (0) - CaH[14C]O[18O]O+ 2.457e-021 2.254e-021 -20.610 -20.647 -0.037 (0) - Ca[14C]O2[18O] 4.041e-022 4.048e-022 -21.394 -21.393 0.001 (0) - H[14C][18O]2O- 2.322e-022 2.124e-022 -21.634 -21.673 -0.039 (0) - H[14C][18O]O[18O]- 2.322e-022 2.124e-022 -21.634 -21.673 -0.039 (0) - H[14C]O[18O]2- 2.322e-022 2.124e-022 -21.634 -21.673 -0.039 (0) - [14C]O2[18O]-2 2.073e-022 1.452e-022 -21.683 -21.838 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.059 -68.059 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.061 -71.060 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.55 -21.41 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.81 -22.32 -1.50 [14C][18O]2 - [14C]H4(g) -30.51 -33.37 -2.86 [14C]H4 - [14C]O2(g) -15.45 -16.92 -1.47 [14C]O2 - [14C]O[18O](g) -17.83 -19.62 -1.79 [14C]O[18O] - [18O]2(g) -68.77 -71.06 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.98 -13.82 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.12 -8.42 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.91 -5.72 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.81 -11.12 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.59 -19.45 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.21 -13.36 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.77 -65.66 -2.89 O2 - O[18O](g) -65.47 -68.36 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 62. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 61. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.7500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 5.64e-018 5.64e-018 1.13e-014 - Ca[14C]O2[18O](s) 3.47e-020 3.47e-020 6.94e-017 - Ca[14C]O[18O]2(s) 7.12e-023 7.12e-023 1.42e-019 - Ca[14C][18O]3(s) 4.87e-026 4.77e-026 9.75e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9886 permil - R(13C) 1.11624e-002 -1.5934 permil - R(14C) 1.13888e-014 0.96852 pmc - R(18O) H2O(l) 1.99519e-003 -4.9901 permil - R(18O) OH- 1.92123e-003 -41.877 permil - R(18O) H3O+ 2.04133e-003 18.018 permil - R(13C) CO2(aq) 1.10825e-002 -8.7386 permil - R(14C) CO2(aq) 1.12262e-014 0.9547 pmc - R(18O) CO2(aq) 2.07916e-003 36.884 permil - R(18O) HCO3- 1.99519e-003 -4.9901 permil - R(13C) HCO3- 1.11789e-002 -0.11474 permil - R(14C) HCO3- 1.14224e-014 0.97139 pmc - R(18O) CO3-2 1.99519e-003 -4.9901 permil - R(13C) CO3-2 1.11629e-002 -1.5497 permil - R(14C) CO3-2 1.13896e-014 0.9686 pmc - R(13C) CH4(aq) 1.10825e-002 -8.7386 permil - R(14C) CH4(aq) 1.12262e-014 0.9547 pmc - R(18O) Calcite 2.05264e-003 23.656 permil - R(13C) Calcite 1.12011e-002 1.8657 permil - R(14C) Calcite 1.14677e-014 0.97524 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7324e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 6.2172e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.4655e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.519e-005 6.500e-005 - [14C] 6.651e-017 6.631e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.730 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.509e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 33 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 2.140e-021 - CH4 2.140e-021 2.144e-021 -20.670 -20.669 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.319e-014 - H2 2.160e-014 2.163e-014 -13.666 -13.665 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -65.053 -65.052 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -67.452 -67.451 0.001 (0) -[13C](-4) 2.372e-023 - [13C]H4 2.372e-023 2.376e-023 -22.625 -22.624 0.001 (0) -[13C](4) 6.519e-005 - H[13C]O3- 5.258e-005 4.810e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.403e-035 - [14C]H4 2.403e-035 2.407e-035 -34.619 -34.619 0.001 (0) -[14C](4) 6.651e-017 - H[14C]O3- 5.372e-017 4.915e-017 -16.270 -16.308 -0.039 (0) - [14C]O2 1.118e-017 1.120e-017 -16.952 -16.951 0.001 (0) - CaH[14C]O3+ 1.134e-018 1.041e-018 -17.945 -17.983 -0.037 (0) - H[14C][18O]O2- 1.072e-019 9.807e-020 -18.970 -19.008 -0.039 (0) - H[14C]O[18O]O- 1.072e-019 9.807e-020 -18.970 -19.008 -0.039 (0) - H[14C]O2[18O]- 1.072e-019 9.807e-020 -18.970 -19.008 -0.039 (0) - Ca[14C]O3 6.219e-020 6.230e-020 -19.206 -19.206 0.001 (0) - [14C]O[18O] 4.649e-020 4.656e-020 -19.333 -19.332 0.001 (0) - [14C]O3-2 3.190e-020 2.235e-020 -19.496 -19.651 -0.155 (0) - CaH[14C]O2[18O]+ 2.264e-021 2.076e-021 -20.645 -20.683 -0.037 (0) - CaH[14C][18O]O2+ 2.264e-021 2.076e-021 -20.645 -20.683 -0.037 (0) - CaH[14C]O[18O]O+ 2.264e-021 2.076e-021 -20.645 -20.683 -0.037 (0) - Ca[14C]O2[18O] 3.723e-022 3.729e-022 -21.429 -21.428 0.001 (0) - H[14C][18O]O[18O]- 2.139e-022 1.957e-022 -21.670 -21.708 -0.039 (0) - H[14C]O[18O]2- 2.139e-022 1.957e-022 -21.670 -21.708 -0.039 (0) - H[14C][18O]2O- 2.139e-022 1.957e-022 -21.670 -21.708 -0.039 (0) - [14C]O2[18O]-2 1.910e-022 1.338e-022 -21.719 -21.874 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -67.452 -67.451 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -70.453 -70.452 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.76 -22.62 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.85 -22.35 -1.50 [14C][18O]2 - [14C]H4(g) -31.76 -34.62 -2.86 [14C]H4 - [14C]O2(g) -15.48 -16.95 -1.47 [14C]O2 - [14C]O[18O](g) -17.86 -19.65 -1.79 [14C]O[18O] - [18O]2(g) -68.16 -70.45 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.01 -13.86 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.16 -8.46 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.95 -5.76 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.85 -11.16 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.81 -20.67 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.51 -13.66 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.16 -65.05 -2.89 O2 - O[18O](g) -64.86 -67.75 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 63. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 62. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.8000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 5.19e-018 5.19e-018 1.04e-014 - Ca[14C]O2[18O](s) 3.20e-020 3.20e-020 6.39e-017 - Ca[14C]O[18O]2(s) 6.56e-023 6.56e-023 1.31e-019 - Ca[14C][18O]3(s) 4.49e-026 4.39e-026 8.98e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9885 permil - R(13C) 1.11626e-002 -1.5773 permil - R(14C) 1.04916e-014 0.89223 pmc - R(18O) H2O(l) 1.99519e-003 -4.99 permil - R(18O) OH- 1.92123e-003 -41.877 permil - R(18O) H3O+ 2.04133e-003 18.018 permil - R(13C) CO2(aq) 1.10827e-002 -8.7226 permil - R(14C) CO2(aq) 1.03419e-014 0.8795 pmc - R(18O) CO2(aq) 2.07916e-003 36.884 permil - R(18O) HCO3- 1.99519e-003 -4.99 permil - R(13C) HCO3- 1.11791e-002 -0.098584 permil - R(14C) HCO3- 1.05226e-014 0.89487 pmc - R(18O) CO3-2 1.99519e-003 -4.99 permil - R(13C) CO3-2 1.11631e-002 -1.5335 permil - R(14C) CO3-2 1.04925e-014 0.8923 pmc - R(13C) CH4(aq) 1.10827e-002 -8.7226 permil - R(14C) CH4(aq) 1.03419e-014 0.8795 pmc - R(18O) Calcite 2.05264e-003 23.656 permil - R(13C) Calcite 1.12012e-002 1.8819 permil - R(14C) Calcite 1.05644e-014 0.89842 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7732e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 5.107e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 4.885e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.519e-005 6.500e-005 - [14C] 6.127e-017 6.109e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.472 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.513e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.845e-023 - CH4 1.845e-023 1.848e-023 -22.734 -22.733 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.316e-014 - H2 6.580e-015 6.591e-015 -14.182 -14.181 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -64.020 -64.020 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -66.419 -66.419 0.001 (0) -[13C](-4) 2.045e-025 - [13C]H4 2.045e-025 2.048e-025 -24.689 -24.689 0.001 (0) -[13C](4) 6.519e-005 - H[13C]O3- 5.258e-005 4.810e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.908e-037 - [14C]H4 1.908e-037 1.911e-037 -36.719 -36.719 0.001 (0) -[14C](4) 6.127e-017 - H[14C]O3- 4.949e-017 4.528e-017 -16.305 -16.344 -0.039 (0) - [14C]O2 1.030e-017 1.032e-017 -16.987 -16.987 0.001 (0) - CaH[14C]O3+ 1.045e-018 9.587e-019 -17.981 -18.018 -0.037 (0) - H[14C][18O]O2- 9.875e-020 9.034e-020 -19.005 -19.044 -0.039 (0) - H[14C]O[18O]O- 9.875e-020 9.034e-020 -19.005 -19.044 -0.039 (0) - H[14C]O2[18O]- 9.875e-020 9.034e-020 -19.005 -19.044 -0.039 (0) - Ca[14C]O3 5.729e-020 5.739e-020 -19.242 -19.241 0.001 (0) - [14C]O[18O] 4.282e-020 4.289e-020 -19.368 -19.368 0.001 (0) - [14C]O3-2 2.939e-020 2.059e-020 -19.532 -19.686 -0.155 (0) - CaH[14C]O2[18O]+ 2.085e-021 1.913e-021 -20.681 -20.718 -0.037 (0) - CaH[14C][18O]O2+ 2.085e-021 1.913e-021 -20.681 -20.718 -0.037 (0) - CaH[14C]O[18O]O+ 2.085e-021 1.913e-021 -20.681 -20.718 -0.037 (0) - Ca[14C]O2[18O] 3.429e-022 3.435e-022 -21.465 -21.464 0.001 (0) - H[14C]O[18O]2- 1.970e-022 1.802e-022 -21.705 -21.744 -0.039 (0) - H[14C][18O]2O- 1.970e-022 1.802e-022 -21.705 -21.744 -0.039 (0) - H[14C][18O]O[18O]- 1.970e-022 1.802e-022 -21.705 -21.744 -0.039 (0) - [14C]O2[18O]-2 1.759e-022 1.232e-022 -21.755 -21.909 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -66.419 -66.419 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -69.420 -69.420 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -21.83 -24.69 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.88 -22.39 -1.50 [14C][18O]2 - [14C]H4(g) -33.86 -36.72 -2.86 [14C]H4 - [14C]O2(g) -15.52 -16.99 -1.47 [14C]O2 - [14C]O[18O](g) -17.90 -19.69 -1.79 [14C]O[18O] - [18O]2(g) -67.13 -69.42 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.05 -13.89 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.19 -8.49 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.98 -5.79 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.88 -11.19 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -19.87 -22.73 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -11.03 -14.18 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.13 -64.02 -2.89 O2 - O[18O](g) -63.83 -66.72 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 64. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 63. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.8500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 4.78e-018 4.78e-018 9.57e-015 - Ca[14C]O2[18O](s) 2.95e-020 2.95e-020 5.89e-017 - Ca[14C]O[18O]2(s) 6.05e-023 6.05e-023 1.21e-019 - Ca[14C][18O]3(s) 4.14e-026 4.04e-026 8.27e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9883 permil - R(13C) 1.11627e-002 -1.5624 permil - R(14C) 9.66519e-015 0.82195 pmc - R(18O) H2O(l) 1.99519e-003 -4.9898 permil - R(18O) OH- 1.92123e-003 -41.877 permil - R(18O) H3O+ 2.04133e-003 18.018 permil - R(13C) CO2(aq) 1.10828e-002 -8.7078 permil - R(14C) CO2(aq) 9.52725e-015 0.81022 pmc - R(18O) CO2(aq) 2.07916e-003 36.884 permil - R(18O) HCO3- 1.99519e-003 -4.9898 permil - R(13C) HCO3- 1.11793e-002 -0.083693 permil - R(14C) HCO3- 9.69374e-015 0.82438 pmc - R(18O) CO3-2 1.99519e-003 -4.9898 permil - R(13C) CO3-2 1.11632e-002 -1.5187 permil - R(14C) CO3-2 9.66594e-015 0.82201 pmc - R(13C) CH4(aq) 1.10828e-002 -8.7078 permil - R(14C) CH4(aq) 9.52725e-015 0.81022 pmc - R(18O) Calcite 2.05264e-003 23.657 permil - R(13C) Calcite 1.12014e-002 1.8968 permil - R(14C) Calcite 9.73218e-015 0.82765 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.667e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 6.2172e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 5.9952e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.519e-005 6.500e-005 - [14C] 5.644e-017 5.628e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.692 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.514e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.063e-021 - CH4 1.063e-021 1.065e-021 -20.973 -20.973 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.626e-014 - H2 1.813e-014 1.816e-014 -13.742 -13.741 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -64.901 -64.900 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -67.300 -67.299 0.001 (0) -[13C](-4) 1.178e-023 - [13C]H4 1.178e-023 1.180e-023 -22.929 -22.928 0.001 (0) -[13C](4) 6.519e-005 - H[13C]O3- 5.258e-005 4.810e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.013e-035 - [14C]H4 1.013e-035 1.014e-035 -34.994 -34.994 0.001 (0) -[14C](4) 5.644e-017 - H[14C]O3- 4.559e-017 4.171e-017 -16.341 -16.380 -0.039 (0) - [14C]O2 9.487e-018 9.503e-018 -17.023 -17.022 0.001 (0) - CaH[14C]O3+ 9.628e-019 8.832e-019 -18.016 -18.054 -0.037 (0) - H[14C][18O]O2- 9.097e-020 8.322e-020 -19.041 -19.080 -0.039 (0) - H[14C]O[18O]O- 9.097e-020 8.322e-020 -19.041 -19.080 -0.039 (0) - H[14C]O2[18O]- 9.097e-020 8.322e-020 -19.041 -19.080 -0.039 (0) - Ca[14C]O3 5.278e-020 5.287e-020 -19.278 -19.277 0.001 (0) - [14C]O[18O] 3.945e-020 3.952e-020 -19.404 -19.403 0.001 (0) - [14C]O3-2 2.708e-020 1.897e-020 -19.567 -19.722 -0.155 (0) - CaH[14C]O2[18O]+ 1.921e-021 1.762e-021 -20.716 -20.754 -0.037 (0) - CaH[14C][18O]O2+ 1.921e-021 1.762e-021 -20.716 -20.754 -0.037 (0) - CaH[14C]O[18O]O+ 1.921e-021 1.762e-021 -20.716 -20.754 -0.037 (0) - Ca[14C]O2[18O] 3.159e-022 3.164e-022 -21.500 -21.500 0.001 (0) - H[14C][18O]2O- 1.815e-022 1.660e-022 -21.741 -21.780 -0.039 (0) - H[14C][18O]O[18O]- 1.815e-022 1.660e-022 -21.741 -21.780 -0.039 (0) - H[14C]O[18O]2- 1.815e-022 1.660e-022 -21.741 -21.780 -0.039 (0) - [14C]O2[18O]-2 1.621e-022 1.135e-022 -21.790 -21.945 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -67.300 -67.299 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -70.301 -70.300 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -20.07 -22.93 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.92 -22.42 -1.50 [14C][18O]2 - [14C]H4(g) -32.13 -34.99 -2.86 [14C]H4 - [14C]O2(g) -15.55 -17.02 -1.47 [14C]O2 - [14C]O[18O](g) -17.94 -19.72 -1.79 [14C]O[18O] - [18O]2(g) -68.01 -70.30 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.08 -13.93 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.23 -8.53 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.02 -5.83 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.92 -11.23 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -18.11 -20.97 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.59 -13.74 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.01 -64.90 -2.89 O2 - O[18O](g) -64.71 -67.60 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 65. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 64. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.9000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 4.41e-018 4.41e-018 8.81e-015 - Ca[14C]O2[18O](s) 2.71e-020 2.71e-020 5.43e-017 - Ca[14C]O[18O]2(s) 5.57e-023 5.57e-023 1.11e-019 - Ca[14C][18O]3(s) 3.81e-026 3.71e-026 7.62e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9882 permil - R(13C) 1.11629e-002 -1.5487 permil - R(14C) 8.90384e-015 0.7572 pmc - R(18O) H2O(l) 1.99519e-003 -4.9897 permil - R(18O) OH- 1.92123e-003 -41.877 permil - R(18O) H3O+ 2.04133e-003 18.018 permil - R(13C) CO2(aq) 1.10830e-002 -8.6942 permil - R(14C) CO2(aq) 8.77677e-015 0.74639 pmc - R(18O) CO2(aq) 2.07916e-003 36.884 permil - R(18O) HCO3- 1.99519e-003 -4.9897 permil - R(13C) HCO3- 1.11794e-002 -0.06997 permil - R(14C) HCO3- 8.93014e-015 0.75944 pmc - R(18O) CO3-2 1.99519e-003 -4.9897 permil - R(13C) CO3-2 1.11634e-002 -1.505 permil - R(14C) CO3-2 8.90453e-015 0.75726 pmc - R(13C) CH4(aq) 1.10830e-002 -8.6942 permil - R(14C) CH4(aq) 8.77677e-015 0.74639 pmc - R(18O) Calcite 2.05264e-003 23.657 permil - R(13C) Calcite 1.12016e-002 1.9105 permil - R(14C) Calcite 8.96555e-015 0.76245 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7339e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.8874e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.2434e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.519e-005 6.500e-005 - [14C] 5.200e-017 5.184e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.965 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.515e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.624e-019 - CH4 1.624e-019 1.626e-019 -18.790 -18.789 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.275e-013 - H2 6.373e-014 6.384e-014 -13.196 -13.195 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -65.993 -65.992 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.392 -68.391 0.001 (0) -[13C](-4) 1.799e-021 - [13C]H4 1.799e-021 1.802e-021 -20.745 -20.744 0.001 (0) -[13C](4) 6.519e-005 - H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.425e-033 - [14C]H4 1.425e-033 1.427e-033 -32.846 -32.845 0.001 (0) -[14C](4) 5.200e-017 - H[14C]O3- 4.200e-017 3.843e-017 -16.377 -16.415 -0.039 (0) - [14C]O2 8.740e-018 8.754e-018 -17.058 -17.058 0.001 (0) - CaH[14C]O3+ 8.870e-019 8.136e-019 -18.052 -18.090 -0.037 (0) - H[14C][18O]O2- 8.380e-020 7.667e-020 -19.077 -19.115 -0.039 (0) - H[14C]O[18O]O- 8.380e-020 7.667e-020 -19.077 -19.115 -0.039 (0) - H[14C]O2[18O]- 8.380e-020 7.667e-020 -19.077 -19.115 -0.039 (0) - Ca[14C]O3 4.862e-020 4.870e-020 -19.313 -19.312 0.001 (0) - [14C]O[18O] 3.634e-020 3.640e-020 -19.440 -19.439 0.001 (0) - [14C]O3-2 2.494e-020 1.747e-020 -19.603 -19.758 -0.155 (0) - CaH[14C]O2[18O]+ 1.770e-021 1.623e-021 -20.752 -20.790 -0.037 (0) - CaH[14C][18O]O2+ 1.770e-021 1.623e-021 -20.752 -20.790 -0.037 (0) - CaH[14C]O[18O]O+ 1.770e-021 1.623e-021 -20.752 -20.790 -0.037 (0) - Ca[14C]O2[18O] 2.910e-022 2.915e-022 -21.536 -21.535 0.001 (0) - H[14C][18O]O[18O]- 1.672e-022 1.530e-022 -21.777 -21.815 -0.039 (0) - H[14C]O[18O]2- 1.672e-022 1.530e-022 -21.777 -21.815 -0.039 (0) - H[14C][18O]2O- 1.672e-022 1.530e-022 -21.777 -21.815 -0.039 (0) - [14C]O2[18O]-2 1.493e-022 1.046e-022 -21.826 -21.981 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.392 -68.391 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.393 -71.392 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.88 -20.74 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.95 -22.46 -1.50 [14C][18O]2 - [14C]H4(g) -29.99 -32.85 -2.86 [14C]H4 - [14C]O2(g) -15.59 -17.06 -1.47 [14C]O2 - [14C]O[18O](g) -17.97 -19.76 -1.79 [14C]O[18O] - [18O]2(g) -69.10 -71.39 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.12 -13.96 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.27 -8.56 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.05 -5.86 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.95 -11.26 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.93 -18.79 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.04 -13.19 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.10 -65.99 -2.89 O2 - O[18O](g) -65.80 -68.69 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 66. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 65. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.9500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 4.06e-018 4.06e-018 8.12e-015 - Ca[14C]O2[18O](s) 2.50e-020 2.50e-020 5.00e-017 - Ca[14C]O[18O]2(s) 5.13e-023 5.13e-023 1.03e-019 - Ca[14C][18O]3(s) 3.51e-026 3.41e-026 7.02e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.988 permil - R(13C) 1.11630e-002 -1.5361 permil - R(14C) 8.20247e-015 0.69756 pmc - R(18O) H2O(l) 1.99519e-003 -4.9896 permil - R(18O) OH- 1.92123e-003 -41.877 permil - R(18O) H3O+ 2.04133e-003 18.018 permil - R(13C) CO2(aq) 1.10831e-002 -8.6817 permil - R(14C) CO2(aq) 8.08540e-015 0.6876 pmc - R(18O) CO2(aq) 2.07916e-003 36.885 permil - R(18O) HCO3- 1.99519e-003 -4.9896 permil - R(13C) HCO3- 1.11796e-002 -0.057326 permil - R(14C) HCO3- 8.22670e-015 0.69962 pmc - R(18O) CO3-2 1.99519e-003 -4.9896 permil - R(13C) CO3-2 1.11635e-002 -1.4923 permil - R(14C) CO3-2 8.20310e-015 0.69761 pmc - R(13C) CH4(aq) 1.10831e-002 -8.6817 permil - R(14C) CH4(aq) 8.08540e-015 0.6876 pmc - R(18O) Calcite 2.05264e-003 23.657 permil - R(13C) Calcite 1.12017e-002 1.9232 permil - R(14C) Calcite 8.25932e-015 0.70239 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.705e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -7.7716e-013 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -6.8834e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.519e-005 6.500e-005 - [14C] 4.790e-017 4.776e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.692 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.510e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.064e-021 - CH4 1.064e-021 1.066e-021 -20.973 -20.972 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.627e-014 - H2 1.813e-014 1.816e-014 -13.742 -13.741 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -64.901 -64.900 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -67.300 -67.299 0.001 (0) -[13C](-4) 1.179e-023 - [13C]H4 1.179e-023 1.181e-023 -22.928 -22.928 0.001 (0) -[13C](4) 6.519e-005 - H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 8.604e-036 - [14C]H4 8.604e-036 8.618e-036 -35.065 -35.065 0.001 (0) -[14C](4) 4.790e-017 - H[14C]O3- 3.869e-017 3.540e-017 -16.412 -16.451 -0.039 (0) - [14C]O2 8.051e-018 8.065e-018 -17.094 -17.093 0.001 (0) - CaH[14C]O3+ 8.171e-019 7.495e-019 -18.088 -18.125 -0.037 (0) - H[14C][18O]O2- 7.720e-020 7.063e-020 -19.112 -19.151 -0.039 (0) - H[14C]O[18O]O- 7.720e-020 7.063e-020 -19.112 -19.151 -0.039 (0) - H[14C]O2[18O]- 7.720e-020 7.063e-020 -19.112 -19.151 -0.039 (0) - Ca[14C]O3 4.479e-020 4.487e-020 -19.349 -19.348 0.001 (0) - [14C]O[18O] 3.348e-020 3.354e-020 -19.475 -19.475 0.001 (0) - [14C]O3-2 2.298e-020 1.610e-020 -19.639 -19.793 -0.155 (0) - CaH[14C]O2[18O]+ 1.630e-021 1.495e-021 -20.788 -20.825 -0.037 (0) - CaH[14C][18O]O2+ 1.630e-021 1.495e-021 -20.788 -20.825 -0.037 (0) - CaH[14C]O[18O]O+ 1.630e-021 1.495e-021 -20.788 -20.825 -0.037 (0) - Ca[14C]O2[18O] 2.681e-022 2.686e-022 -21.572 -21.571 0.001 (0) - H[14C]O[18O]2- 1.540e-022 1.409e-022 -21.812 -21.851 -0.039 (0) - H[14C][18O]2O- 1.540e-022 1.409e-022 -21.812 -21.851 -0.039 (0) - H[14C][18O]O[18O]- 1.540e-022 1.409e-022 -21.812 -21.851 -0.039 (0) - [14C]O2[18O]-2 1.375e-022 9.635e-023 -21.862 -22.016 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -67.300 -67.299 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -70.301 -70.300 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -20.07 -22.93 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.99 -22.49 -1.50 [14C][18O]2 - [14C]H4(g) -32.20 -35.06 -2.86 [14C]H4 - [14C]O2(g) -15.62 -17.09 -1.47 [14C]O2 - [14C]O[18O](g) -18.01 -19.79 -1.79 [14C]O[18O] - [18O]2(g) -68.01 -70.30 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.15 -14.00 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.30 -8.60 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.09 -5.90 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.99 -11.30 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -18.11 -20.97 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.59 -13.74 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.01 -64.90 -2.89 O2 - O[18O](g) -64.71 -67.60 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 67. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 66. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.0000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 3.74e-018 3.74e-018 7.48e-015 - Ca[14C]O2[18O](s) 2.30e-020 2.30e-020 4.61e-017 - Ca[14C]O[18O]2(s) 4.73e-023 4.73e-023 9.45e-020 - Ca[14C][18O]3(s) 3.23e-026 3.13e-026 6.47e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9879 permil - R(13C) 1.11632e-002 -1.5245 permil - R(14C) 7.55634e-015 0.64261 pmc - R(18O) H2O(l) 1.99520e-003 -4.9894 permil - R(18O) OH- 1.92123e-003 -41.877 permil - R(18O) H3O+ 2.04133e-003 18.019 permil - R(13C) CO2(aq) 1.10833e-002 -8.6701 permil - R(14C) CO2(aq) 7.44850e-015 0.63344 pmc - R(18O) CO2(aq) 2.07916e-003 36.885 permil - R(18O) HCO3- 1.99520e-003 -4.9894 permil - R(13C) HCO3- 1.11797e-002 -0.045674 permil - R(14C) HCO3- 7.57866e-015 0.64451 pmc - R(18O) CO3-2 1.99520e-003 -4.9894 permil - R(13C) CO3-2 1.11636e-002 -1.4807 permil - R(14C) CO3-2 7.55693e-015 0.64266 pmc - R(13C) CH4(aq) 1.10833e-002 -8.6701 permil - R(14C) CH4(aq) 7.44850e-015 0.63344 pmc - R(18O) Calcite 2.05264e-003 23.657 permil - R(13C) Calcite 1.12018e-002 1.9349 permil - R(14C) Calcite 7.60871e-015 0.64706 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.9936e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6926e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -7.3275e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.9976e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.519e-005 6.500e-005 - [14C] 4.413e-017 4.400e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.828 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.529e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.284e-020 - CH4 1.284e-020 1.286e-020 -19.891 -19.891 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.759e-014 - H2 3.380e-014 3.385e-014 -13.471 -13.470 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -65.442 -65.441 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -67.841 -67.840 0.001 (0) -[13C](-4) 1.423e-022 - [13C]H4 1.423e-022 1.425e-022 -21.847 -21.846 0.001 (0) -[13C](4) 6.519e-005 - H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 9.564e-035 - [14C]H4 9.564e-035 9.579e-035 -34.019 -34.019 0.001 (0) -[14C](4) 4.413e-017 - H[14C]O3- 3.565e-017 3.261e-017 -16.448 -16.487 -0.039 (0) - [14C]O2 7.417e-018 7.429e-018 -17.130 -17.129 0.001 (0) - CaH[14C]O3+ 7.527e-019 6.905e-019 -18.123 -18.161 -0.037 (0) - H[14C][18O]O2- 7.112e-020 6.507e-020 -19.148 -19.187 -0.039 (0) - H[14C]O[18O]O- 7.112e-020 6.507e-020 -19.148 -19.187 -0.039 (0) - H[14C]O2[18O]- 7.112e-020 6.507e-020 -19.148 -19.187 -0.039 (0) - Ca[14C]O3 4.126e-020 4.133e-020 -19.384 -19.384 0.001 (0) - [14C]O[18O] 3.084e-020 3.089e-020 -19.511 -19.510 0.001 (0) - [14C]O3-2 2.117e-020 1.483e-020 -19.674 -19.829 -0.155 (0) - CaH[14C]O2[18O]+ 1.502e-021 1.378e-021 -20.823 -20.861 -0.037 (0) - CaH[14C][18O]O2+ 1.502e-021 1.378e-021 -20.823 -20.861 -0.037 (0) - CaH[14C]O[18O]O+ 1.502e-021 1.378e-021 -20.823 -20.861 -0.037 (0) - Ca[14C]O2[18O] 2.470e-022 2.474e-022 -21.607 -21.607 0.001 (0) - H[14C][18O]2O- 1.419e-022 1.298e-022 -21.848 -21.887 -0.039 (0) - H[14C][18O]O[18O]- 1.419e-022 1.298e-022 -21.848 -21.887 -0.039 (0) - H[14C]O[18O]2- 1.419e-022 1.298e-022 -21.848 -21.887 -0.039 (0) - [14C]O2[18O]-2 1.267e-022 8.876e-023 -21.897 -22.052 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -67.841 -67.840 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -70.842 -70.841 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.99 -21.85 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.03 -22.53 -1.50 [14C][18O]2 - [14C]H4(g) -31.16 -34.02 -2.86 [14C]H4 - [14C]O2(g) -15.66 -17.13 -1.47 [14C]O2 - [14C]O[18O](g) -18.04 -19.83 -1.79 [14C]O[18O] - [18O]2(g) -68.55 -70.84 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.19 -14.03 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.34 -8.63 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.13 -5.93 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.02 -11.33 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.03 -19.89 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.32 -13.47 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.55 -65.44 -2.89 O2 - O[18O](g) -65.25 -68.14 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 68. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 67. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.0500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 3.44e-018 3.44e-018 6.89e-015 - Ca[14C]O2[18O](s) 2.12e-020 2.12e-020 4.24e-017 - Ca[14C]O[18O]2(s) 4.35e-023 4.35e-023 8.71e-020 - Ca[14C][18O]3(s) 2.98e-026 2.88e-026 5.96e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9878 permil - R(13C) 1.11633e-002 -1.5137 permil - R(14C) 6.96111e-015 0.59199 pmc - R(18O) H2O(l) 1.99520e-003 -4.9893 permil - R(18O) OH- 1.92123e-003 -41.877 permil - R(18O) H3O+ 2.04133e-003 18.019 permil - R(13C) CO2(aq) 1.10834e-002 -8.6595 permil - R(14C) CO2(aq) 6.86176e-015 0.58354 pmc - R(18O) CO2(aq) 2.07916e-003 36.885 permil - R(18O) HCO3- 1.99520e-003 -4.9893 permil - R(13C) HCO3- 1.11798e-002 -0.034937 permil - R(14C) HCO3- 6.98167e-015 0.59374 pmc - R(18O) CO3-2 1.99520e-003 -4.9893 permil - R(13C) CO3-2 1.11638e-002 -1.47 permil - R(14C) CO3-2 6.96165e-015 0.59203 pmc - R(13C) CH4(aq) 1.10834e-002 -8.6595 permil - R(14C) CH4(aq) 6.86176e-015 0.58354 pmc - R(18O) Calcite 2.05264e-003 23.657 permil - R(13C) Calcite 1.12020e-002 1.9456 permil - R(14C) Calcite 7.00936e-015 0.59609 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.1102e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7079e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 8.2157e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -3.9968e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.519e-005 6.500e-005 - [14C] 4.065e-017 4.053e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.004 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.546e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 3.331e-019 - CH4 3.331e-019 3.337e-019 -18.477 -18.477 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.526e-013 - H2 7.628e-014 7.640e-014 -13.118 -13.117 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.149 -66.148 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.548 -68.547 0.001 (0) -[13C](-4) 3.692e-021 - [13C]H4 3.692e-021 3.698e-021 -20.433 -20.432 0.001 (0) -[13C](4) 6.519e-005 - H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.286e-033 - [14C]H4 2.286e-033 2.290e-033 -32.641 -32.640 0.001 (0) -[14C](4) 4.065e-017 - H[14C]O3- 3.284e-017 3.004e-017 -16.484 -16.522 -0.039 (0) - [14C]O2 6.833e-018 6.844e-018 -17.165 -17.165 0.001 (0) - CaH[14C]O3+ 6.934e-019 6.361e-019 -18.159 -18.196 -0.037 (0) - H[14C][18O]O2- 6.552e-020 5.994e-020 -19.184 -19.222 -0.039 (0) - H[14C]O[18O]O- 6.552e-020 5.994e-020 -19.184 -19.222 -0.039 (0) - H[14C]O2[18O]- 6.552e-020 5.994e-020 -19.184 -19.222 -0.039 (0) - Ca[14C]O3 3.801e-020 3.808e-020 -19.420 -19.419 0.001 (0) - [14C]O[18O] 2.841e-020 2.846e-020 -19.546 -19.546 0.001 (0) - [14C]O3-2 1.950e-020 1.366e-020 -19.710 -19.865 -0.155 (0) - CaH[14C]O2[18O]+ 1.384e-021 1.269e-021 -20.859 -20.896 -0.037 (0) - CaH[14C][18O]O2+ 1.384e-021 1.269e-021 -20.859 -20.896 -0.037 (0) - CaH[14C]O[18O]O+ 1.384e-021 1.269e-021 -20.859 -20.896 -0.037 (0) - Ca[14C]O2[18O] 2.275e-022 2.279e-022 -21.643 -21.642 0.001 (0) - H[14C][18O]O[18O]- 1.307e-022 1.196e-022 -21.884 -21.922 -0.039 (0) - H[14C]O[18O]2- 1.307e-022 1.196e-022 -21.884 -21.922 -0.039 (0) - H[14C][18O]2O- 1.307e-022 1.196e-022 -21.884 -21.922 -0.039 (0) - [14C]O2[18O]-2 1.167e-022 8.177e-023 -21.933 -22.087 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.548 -68.547 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.549 -71.548 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.57 -20.43 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.06 -22.56 -1.50 [14C][18O]2 - [14C]H4(g) -29.78 -32.64 -2.86 [14C]H4 - [14C]O2(g) -15.70 -17.16 -1.47 [14C]O2 - [14C]O[18O](g) -18.08 -19.86 -1.79 [14C]O[18O] - [18O]2(g) -69.26 -71.55 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.22 -14.07 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.37 -8.67 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.16 -5.97 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.06 -11.37 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.62 -18.48 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.97 -13.12 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.26 -66.15 -2.89 O2 - O[18O](g) -65.96 -68.85 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 69. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 68. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.1000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 3.17e-018 3.17e-018 6.35e-015 - Ca[14C]O2[18O](s) 1.95e-020 1.95e-020 3.91e-017 - Ca[14C]O[18O]2(s) 4.01e-023 4.01e-023 8.02e-020 - Ca[14C][18O]3(s) 2.74e-026 2.64e-026 5.49e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9876 permil - R(13C) 1.11634e-002 -1.5039 permil - R(14C) 6.41277e-015 0.54536 pmc - R(18O) H2O(l) 1.99520e-003 -4.9891 permil - R(18O) OH- 1.92123e-003 -41.877 permil - R(18O) H3O+ 2.04133e-003 18.019 permil - R(13C) CO2(aq) 1.10835e-002 -8.6497 permil - R(14C) CO2(aq) 6.32125e-015 0.53757 pmc - R(18O) CO2(aq) 2.07916e-003 36.885 permil - R(18O) HCO3- 1.99520e-003 -4.9891 permil - R(13C) HCO3- 1.11799e-002 -0.025043 permil - R(14C) HCO3- 6.43171e-015 0.54697 pmc - R(18O) CO3-2 1.99520e-003 -4.9891 permil - R(13C) CO3-2 1.11639e-002 -1.4601 permil - R(14C) CO3-2 6.41327e-015 0.5454 pmc - R(13C) CH4(aq) 1.10835e-002 -8.6497 permil - R(14C) CH4(aq) 6.32125e-015 0.53757 pmc - R(18O) Calcite 2.05264e-003 23.657 permil - R(13C) Calcite 1.12021e-002 1.9556 permil - R(14C) Calcite 6.45722e-015 0.54914 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6187e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.521e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.5099e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.519e-005 6.500e-005 - [14C] 3.745e-017 3.734e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.021 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.535e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 4.562e-019 - CH4 4.562e-019 4.569e-019 -18.341 -18.340 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.650e-013 - H2 8.251e-014 8.265e-014 -13.083 -13.083 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.217 -66.216 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.616 -68.615 0.001 (0) -[13C](-4) 5.056e-021 - [13C]H4 5.056e-021 5.065e-021 -20.296 -20.295 0.001 (0) -[13C](4) 6.519e-005 - H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.884e-033 - [14C]H4 2.884e-033 2.888e-033 -32.540 -32.539 0.001 (0) -[14C](4) 3.745e-017 - H[14C]O3- 3.025e-017 2.768e-017 -16.519 -16.558 -0.039 (0) - [14C]O2 6.295e-018 6.305e-018 -17.201 -17.200 0.001 (0) - CaH[14C]O3+ 6.388e-019 5.860e-019 -18.195 -18.232 -0.037 (0) - H[14C][18O]O2- 6.036e-020 5.522e-020 -19.219 -19.258 -0.039 (0) - H[14C]O[18O]O- 6.036e-020 5.522e-020 -19.219 -19.258 -0.039 (0) - H[14C]O2[18O]- 6.036e-020 5.522e-020 -19.219 -19.258 -0.039 (0) - Ca[14C]O3 3.502e-020 3.508e-020 -19.456 -19.455 0.001 (0) - [14C]O[18O] 2.618e-020 2.622e-020 -19.582 -19.581 0.001 (0) - [14C]O3-2 1.796e-020 1.258e-020 -19.746 -19.900 -0.155 (0) - CaH[14C]O2[18O]+ 1.275e-021 1.169e-021 -20.895 -20.932 -0.037 (0) - CaH[14C][18O]O2+ 1.275e-021 1.169e-021 -20.895 -20.932 -0.037 (0) - CaH[14C]O[18O]O+ 1.275e-021 1.169e-021 -20.895 -20.932 -0.037 (0) - Ca[14C]O2[18O] 2.096e-022 2.100e-022 -21.679 -21.678 0.001 (0) - H[14C]O[18O]2- 1.204e-022 1.102e-022 -21.919 -21.958 -0.039 (0) - H[14C][18O]2O- 1.204e-022 1.102e-022 -21.919 -21.958 -0.039 (0) - H[14C][18O]O[18O]- 1.204e-022 1.102e-022 -21.919 -21.958 -0.039 (0) - [14C]O2[18O]-2 1.075e-022 7.533e-023 -21.968 -22.123 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.616 -68.615 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.617 -71.616 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.44 -20.30 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.10 -22.60 -1.50 [14C][18O]2 - [14C]H4(g) -29.68 -32.54 -2.86 [14C]H4 - [14C]O2(g) -15.73 -17.20 -1.47 [14C]O2 - [14C]O[18O](g) -18.11 -19.90 -1.79 [14C]O[18O] - [18O]2(g) -69.33 -71.62 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.26 -14.11 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.41 -8.71 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.20 -6.01 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.10 -11.41 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.48 -18.34 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.93 -13.08 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.32 -66.22 -2.89 O2 - O[18O](g) -66.02 -68.92 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 70. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 69. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.1500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 2.92e-018 2.92e-018 5.85e-015 - Ca[14C]O2[18O](s) 1.80e-020 1.80e-020 3.60e-017 - Ca[14C]O[18O]2(s) 3.70e-023 3.69e-023 7.39e-020 - Ca[14C][18O]3(s) 2.53e-026 2.43e-026 5.06e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9875 permil - R(13C) 1.11635e-002 -1.4948 permil - R(14C) 5.90762e-015 0.5024 pmc - R(18O) H2O(l) 1.99520e-003 -4.989 permil - R(18O) OH- 1.92123e-003 -41.876 permil - R(18O) H3O+ 2.04133e-003 18.019 permil - R(13C) CO2(aq) 1.10836e-002 -8.6406 permil - R(14C) CO2(aq) 5.82331e-015 0.49523 pmc - R(18O) CO2(aq) 2.07916e-003 36.885 permil - R(18O) HCO3- 1.99520e-003 -4.989 permil - R(13C) HCO3- 1.11800e-002 -0.015926 permil - R(14C) HCO3- 5.92507e-015 0.50388 pmc - R(18O) CO3-2 1.99520e-003 -4.989 permil - R(13C) CO3-2 1.11640e-002 -1.451 permil - R(14C) CO3-2 5.90808e-015 0.50244 pmc - R(13C) CH4(aq) 1.10836e-002 -8.6406 permil - R(14C) CH4(aq) 5.82331e-015 0.49523 pmc - R(18O) Calcite 2.05264e-003 23.657 permil - R(13C) Calcite 1.12022e-002 1.9647 permil - R(14C) Calcite 5.94857e-015 0.50588 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6468e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.9318e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.519e-005 6.500e-005 - [14C] 3.450e-017 3.440e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.097 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.529e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.822e-018 - CH4 1.822e-018 1.825e-018 -17.739 -17.739 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.333e-013 - H2 1.166e-013 1.168e-013 -12.933 -12.932 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.518 -66.517 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.917 -68.916 0.001 (0) -[13C](-4) 2.020e-020 - [13C]H4 2.020e-020 2.023e-020 -19.695 -19.694 0.001 (0) -[13C](4) 6.519e-005 - H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.061e-032 - [14C]H4 1.061e-032 1.063e-032 -31.974 -31.974 0.001 (0) -[14C](4) 3.450e-017 - H[14C]O3- 2.787e-017 2.550e-017 -16.555 -16.594 -0.039 (0) - [14C]O2 5.799e-018 5.808e-018 -17.237 -17.236 0.001 (0) - CaH[14C]O3+ 5.885e-019 5.398e-019 -18.230 -18.268 -0.037 (0) - H[14C][18O]O2- 5.560e-020 5.087e-020 -19.255 -19.294 -0.039 (0) - H[14C]O[18O]O- 5.560e-020 5.087e-020 -19.255 -19.294 -0.039 (0) - H[14C]O2[18O]- 5.560e-020 5.087e-020 -19.255 -19.294 -0.039 (0) - Ca[14C]O3 3.226e-020 3.231e-020 -19.491 -19.491 0.001 (0) - [14C]O[18O] 2.411e-020 2.415e-020 -19.618 -19.617 0.001 (0) - [14C]O3-2 1.655e-020 1.159e-020 -19.781 -19.936 -0.155 (0) - CaH[14C]O2[18O]+ 1.174e-021 1.077e-021 -20.930 -20.968 -0.037 (0) - CaH[14C][18O]O2+ 1.174e-021 1.077e-021 -20.930 -20.968 -0.037 (0) - CaH[14C]O[18O]O+ 1.174e-021 1.077e-021 -20.930 -20.968 -0.037 (0) - Ca[14C]O2[18O] 1.931e-022 1.934e-022 -21.714 -21.714 0.001 (0) - H[14C][18O]2O- 1.109e-022 1.015e-022 -21.955 -21.994 -0.039 (0) - H[14C][18O]O[18O]- 1.109e-022 1.015e-022 -21.955 -21.994 -0.039 (0) - H[14C]O[18O]2- 1.109e-022 1.015e-022 -21.955 -21.994 -0.039 (0) - [14C]O2[18O]-2 9.906e-023 6.939e-023 -22.004 -22.159 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.917 -68.916 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.918 -71.917 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.83 -19.69 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.13 -22.64 -1.50 [14C][18O]2 - [14C]H4(g) -29.11 -31.97 -2.86 [14C]H4 - [14C]O2(g) -15.77 -17.24 -1.47 [14C]O2 - [14C]O[18O](g) -18.15 -19.94 -1.79 [14C]O[18O] - [18O]2(g) -69.63 -71.92 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.30 -14.14 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.44 -8.74 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.23 -6.04 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.13 -11.44 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.88 -17.74 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.78 -12.93 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.62 -66.52 -2.89 O2 - O[18O](g) -66.32 -69.22 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 71. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 70. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.2000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 2.69e-018 2.69e-018 5.39e-015 - Ca[14C]O2[18O](s) 1.66e-020 1.66e-020 3.32e-017 - Ca[14C]O[18O]2(s) 3.40e-023 3.40e-023 6.81e-020 - Ca[14C][18O]3(s) 2.33e-026 2.23e-026 4.66e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9873 permil - R(13C) 1.11636e-002 -1.4864 permil - R(14C) 5.44227e-015 0.46282 pmc - R(18O) H2O(l) 1.99520e-003 -4.9889 permil - R(18O) OH- 1.92123e-003 -41.876 permil - R(18O) H3O+ 2.04133e-003 18.019 permil - R(13C) CO2(aq) 1.10837e-002 -8.6323 permil - R(14C) CO2(aq) 5.36459e-015 0.45622 pmc - R(18O) CO2(aq) 2.07916e-003 36.885 permil - R(18O) HCO3- 1.99520e-003 -4.9889 permil - R(13C) HCO3- 1.11801e-002 -0.0075245 permil - R(14C) HCO3- 5.45834e-015 0.46419 pmc - R(18O) CO3-2 1.99520e-003 -4.9889 permil - R(13C) CO3-2 1.11641e-002 -1.4426 permil - R(14C) CO3-2 5.44269e-015 0.46286 pmc - R(13C) CH4(aq) 1.10837e-002 -8.6323 permil - R(14C) CH4(aq) 5.36459e-015 0.45622 pmc - R(18O) Calcite 2.05264e-003 23.658 permil - R(13C) Calcite 1.12023e-002 1.9731 permil - R(14C) Calcite 5.47999e-015 0.46603 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.4401e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5928e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 3.3307e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.519e-005 6.500e-005 - [14C] 3.178e-017 3.169e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.106 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.509e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 2.149e-018 - CH4 2.149e-018 2.153e-018 -17.668 -17.667 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.431e-013 - H2 1.216e-013 1.218e-013 -12.915 -12.914 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.554 -66.553 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.953 -68.952 0.001 (0) -[13C](-4) 2.382e-020 - [13C]H4 2.382e-020 2.386e-020 -19.623 -19.622 0.001 (0) -[13C](4) 6.519e-005 - H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.153e-032 - [14C]H4 1.153e-032 1.155e-032 -31.938 -31.937 0.001 (0) -[14C](4) 3.178e-017 - H[14C]O3- 2.567e-017 2.349e-017 -16.591 -16.629 -0.039 (0) - [14C]O2 5.342e-018 5.351e-018 -17.272 -17.272 0.001 (0) - CaH[14C]O3+ 5.421e-019 4.973e-019 -18.266 -18.303 -0.037 (0) - H[14C][18O]O2- 5.122e-020 4.686e-020 -19.291 -19.329 -0.039 (0) - H[14C]O[18O]O- 5.122e-020 4.686e-020 -19.291 -19.329 -0.039 (0) - H[14C]O2[18O]- 5.122e-020 4.686e-020 -19.291 -19.329 -0.039 (0) - Ca[14C]O3 2.972e-020 2.977e-020 -19.527 -19.526 0.001 (0) - [14C]O[18O] 2.221e-020 2.225e-020 -19.653 -19.653 0.001 (0) - [14C]O3-2 1.525e-020 1.068e-020 -19.817 -19.971 -0.155 (0) - CaH[14C]O2[18O]+ 1.082e-021 9.922e-022 -20.966 -21.003 -0.037 (0) - CaH[14C][18O]O2+ 1.082e-021 9.922e-022 -20.966 -21.003 -0.037 (0) - CaH[14C]O[18O]O+ 1.082e-021 9.922e-022 -20.966 -21.003 -0.037 (0) - Ca[14C]O2[18O] 1.779e-022 1.782e-022 -21.750 -21.749 0.001 (0) - H[14C][18O]O[18O]- 1.022e-022 9.350e-023 -21.991 -22.029 -0.039 (0) - H[14C]O[18O]2- 1.022e-022 9.350e-023 -21.991 -22.029 -0.039 (0) - H[14C][18O]2O- 1.022e-022 9.350e-023 -21.991 -22.029 -0.039 (0) - [14C]O2[18O]-2 9.125e-023 6.393e-023 -22.040 -22.194 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.953 -68.952 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.954 -71.953 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.76 -19.62 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.17 -22.67 -1.50 [14C][18O]2 - [14C]H4(g) -29.08 -31.94 -2.86 [14C]H4 - [14C]O2(g) -15.80 -17.27 -1.47 [14C]O2 - [14C]O[18O](g) -18.18 -19.97 -1.79 [14C]O[18O] - [18O]2(g) -69.66 -71.95 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.33 -14.18 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.48 -8.78 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.27 -6.08 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.17 -11.48 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.81 -17.67 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.76 -12.91 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.66 -66.55 -2.89 O2 - O[18O](g) -66.36 -69.25 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 72. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 71. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.2500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 2.48e-018 2.48e-018 4.96e-015 - Ca[14C]O2[18O](s) 1.53e-020 1.53e-020 3.06e-017 - Ca[14C]O[18O]2(s) 3.14e-023 3.14e-023 6.27e-020 - Ca[14C][18O]3(s) 2.15e-026 2.05e-026 4.29e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9872 permil - R(13C) 1.11637e-002 -1.4786 permil - R(14C) 5.01357e-015 0.42636 pmc - R(18O) H2O(l) 1.99520e-003 -4.9887 permil - R(18O) OH- 1.92123e-003 -41.876 permil - R(18O) H3O+ 2.04133e-003 18.019 permil - R(13C) CO2(aq) 1.10838e-002 -8.6246 permil - R(14C) CO2(aq) 4.94201e-015 0.42028 pmc - R(18O) CO2(aq) 2.07916e-003 36.885 permil - R(18O) HCO3- 1.99520e-003 -4.9887 permil - R(13C) HCO3- 1.11802e-002 0.00021708 permil - R(14C) HCO3- 5.02838e-015 0.42762 pmc - R(18O) CO3-2 1.99520e-003 -4.9887 permil - R(13C) CO3-2 1.11642e-002 -1.4349 permil - R(14C) CO3-2 5.01395e-015 0.4264 pmc - R(13C) CH4(aq) 1.10838e-002 -8.6246 permil - R(14C) CH4(aq) 4.94201e-015 0.42028 pmc - R(18O) Calcite 2.05264e-003 23.658 permil - R(13C) Calcite 1.12023e-002 1.9809 permil - R(14C) Calcite 5.04831e-015 0.42932 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6877e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 3.9968e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-013 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.519e-005 6.500e-005 - [14C] 2.928e-017 2.919e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.099 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.507e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.889e-018 - CH4 1.889e-018 1.892e-018 -17.724 -17.723 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.354e-013 - H2 1.177e-013 1.179e-013 -12.929 -12.928 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.526 -66.525 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.924 -68.924 0.001 (0) -[13C](-4) 2.094e-020 - [13C]H4 2.094e-020 2.097e-020 -19.679 -19.678 0.001 (0) -[13C](4) 6.519e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 9.336e-033 - [14C]H4 9.336e-033 9.352e-033 -32.030 -32.029 0.001 (0) -[14C](4) 2.928e-017 - H[14C]O3- 2.365e-017 2.164e-017 -16.626 -16.665 -0.039 (0) - [14C]O2 4.921e-018 4.929e-018 -17.308 -17.307 0.001 (0) - CaH[14C]O3+ 4.994e-019 4.581e-019 -18.302 -18.339 -0.037 (0) - H[14C][18O]O2- 4.719e-020 4.317e-020 -19.326 -19.365 -0.039 (0) - H[14C]O[18O]O- 4.719e-020 4.317e-020 -19.326 -19.365 -0.039 (0) - H[14C]O2[18O]- 4.719e-020 4.317e-020 -19.326 -19.365 -0.039 (0) - Ca[14C]O3 2.738e-020 2.742e-020 -19.563 -19.562 0.001 (0) - [14C]O[18O] 2.046e-020 2.050e-020 -19.689 -19.688 0.001 (0) - [14C]O3-2 1.404e-020 9.839e-021 -19.852 -20.007 -0.155 (0) - CaH[14C]O2[18O]+ 9.964e-022 9.141e-022 -21.002 -21.039 -0.037 (0) - CaH[14C][18O]O2+ 9.964e-022 9.141e-022 -21.002 -21.039 -0.037 (0) - CaH[14C]O[18O]O+ 9.964e-022 9.141e-022 -21.002 -21.039 -0.037 (0) - Ca[14C]O2[18O] 1.639e-022 1.641e-022 -21.785 -21.785 0.001 (0) - H[14C]O[18O]2- 9.415e-023 8.613e-023 -22.026 -22.065 -0.039 (0) - H[14C][18O]2O- 9.415e-023 8.613e-023 -22.026 -22.065 -0.039 (0) - H[14C][18O]O[18O]- 9.415e-023 8.613e-023 -22.026 -22.065 -0.039 (0) - [14C]O2[18O]-2 8.407e-023 5.889e-023 -22.075 -22.230 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.924 -68.924 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.926 -71.925 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.82 -19.68 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.20 -22.71 -1.50 [14C][18O]2 - [14C]H4(g) -29.17 -32.03 -2.86 [14C]H4 - [14C]O2(g) -15.84 -17.31 -1.47 [14C]O2 - [14C]O[18O](g) -18.22 -20.01 -1.79 [14C]O[18O] - [18O]2(g) -69.63 -71.92 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.37 -14.21 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.51 -8.81 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.30 -6.11 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.20 -11.51 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.86 -17.72 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.78 -12.93 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.63 -66.52 -2.89 O2 - O[18O](g) -66.33 -69.22 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 73. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 72. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.3000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 2.29e-018 2.29e-018 4.57e-015 - Ca[14C]O2[18O](s) 1.41e-020 1.41e-020 2.81e-017 - Ca[14C]O[18O]2(s) 2.89e-023 2.89e-023 5.78e-020 - Ca[14C][18O]3(s) 1.98e-026 1.88e-026 3.95e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9871 permil - R(13C) 1.11637e-002 -1.4715 permil - R(14C) 4.61864e-015 0.39278 pmc - R(18O) H2O(l) 1.99520e-003 -4.9886 permil - R(18O) OH- 1.92123e-003 -41.876 permil - R(18O) H3O+ 2.04133e-003 18.019 permil - R(13C) CO2(aq) 1.10839e-002 -8.6176 permil - R(14C) CO2(aq) 4.55272e-015 0.38717 pmc - R(18O) CO2(aq) 2.07916e-003 36.886 permil - R(18O) HCO3- 1.99520e-003 -4.9886 permil - R(13C) HCO3- 1.11803e-002 0.0073508 permil - R(14C) HCO3- 4.63228e-015 0.39394 pmc - R(18O) CO3-2 1.99520e-003 -4.9886 permil - R(13C) CO3-2 1.11642e-002 -1.4277 permil - R(14C) CO3-2 4.61899e-015 0.39281 pmc - R(13C) CH4(aq) 1.10839e-002 -8.6176 permil - R(14C) CH4(aq) 4.55272e-015 0.38717 pmc - R(18O) Calcite 2.05264e-003 23.658 permil - R(13C) Calcite 1.12024e-002 1.988 permil - R(14C) Calcite 4.65065e-015 0.3955 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6815e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 4.2188e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.2101e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.519e-005 6.500e-005 - [14C] 2.697e-017 2.689e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.071 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.510e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.132e-018 - CH4 1.132e-018 1.134e-018 -17.946 -17.945 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.071e-013 - H2 1.036e-013 1.037e-013 -12.985 -12.984 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.414 -66.414 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.813 -68.813 0.001 (0) -[13C](-4) 1.255e-020 - [13C]H4 1.255e-020 1.257e-020 -19.901 -19.901 0.001 (0) -[13C](4) 6.519e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 5.154e-033 - [14C]H4 5.154e-033 5.162e-033 -32.288 -32.287 0.001 (0) -[14C](4) 2.697e-017 - H[14C]O3- 2.179e-017 1.993e-017 -16.662 -16.700 -0.039 (0) - [14C]O2 4.534e-018 4.541e-018 -17.344 -17.343 0.001 (0) - CaH[14C]O3+ 4.601e-019 4.220e-019 -18.337 -18.375 -0.037 (0) - H[14C][18O]O2- 4.347e-020 3.977e-020 -19.362 -19.400 -0.039 (0) - H[14C]O[18O]O- 4.347e-020 3.977e-020 -19.362 -19.400 -0.039 (0) - H[14C]O2[18O]- 4.347e-020 3.977e-020 -19.362 -19.400 -0.039 (0) - Ca[14C]O3 2.522e-020 2.526e-020 -19.598 -19.598 0.001 (0) - [14C]O[18O] 1.885e-020 1.888e-020 -19.725 -19.724 0.001 (0) - [14C]O3-2 1.294e-020 9.064e-021 -19.888 -20.043 -0.155 (0) - CaH[14C]O2[18O]+ 9.180e-022 8.421e-022 -21.037 -21.075 -0.037 (0) - CaH[14C][18O]O2+ 9.180e-022 8.421e-022 -21.037 -21.075 -0.037 (0) - CaH[14C]O[18O]O+ 9.180e-022 8.421e-022 -21.037 -21.075 -0.037 (0) - Ca[14C]O2[18O] 1.510e-022 1.512e-022 -21.821 -21.820 0.001 (0) - H[14C][18O]2O- 8.673e-023 7.935e-023 -22.062 -22.100 -0.039 (0) - H[14C][18O]O[18O]- 8.673e-023 7.935e-023 -22.062 -22.100 -0.039 (0) - H[14C]O[18O]2- 8.673e-023 7.935e-023 -22.062 -22.100 -0.039 (0) - [14C]O2[18O]-2 7.744e-023 5.425e-023 -22.111 -22.266 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.813 -68.813 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.814 -71.814 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.04 -19.90 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.24 -22.74 -1.50 [14C][18O]2 - [14C]H4(g) -29.43 -32.29 -2.86 [14C]H4 - [14C]O2(g) -15.87 -17.34 -1.47 [14C]O2 - [14C]O[18O](g) -18.26 -20.04 -1.79 [14C]O[18O] - [18O]2(g) -69.52 -71.81 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.40 -14.25 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.55 -8.85 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.34 -6.15 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.24 -11.55 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.09 -17.95 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.83 -12.98 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.52 -66.41 -2.89 O2 - O[18O](g) -66.22 -69.11 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 74. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 73. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.3500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 2.11e-018 2.11e-018 4.21e-015 - Ca[14C]O2[18O](s) 1.30e-020 1.30e-020 2.59e-017 - Ca[14C]O[18O]2(s) 2.66e-023 2.66e-023 5.32e-020 - Ca[14C][18O]3(s) 1.82e-026 1.72e-026 3.64e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9869 permil - R(13C) 1.11638e-002 -1.4649 permil - R(14C) 4.25482e-015 0.36184 pmc - R(18O) H2O(l) 1.99520e-003 -4.9884 permil - R(18O) OH- 1.92123e-003 -41.876 permil - R(18O) H3O+ 2.04133e-003 18.019 permil - R(13C) CO2(aq) 1.10839e-002 -8.611 permil - R(14C) CO2(aq) 4.19409e-015 0.35667 pmc - R(18O) CO2(aq) 2.07916e-003 36.886 permil - R(18O) HCO3- 1.99520e-003 -4.9884 permil - R(13C) HCO3- 1.11804e-002 0.013924 permil - R(14C) HCO3- 4.26738e-015 0.36291 pmc - R(18O) CO3-2 1.99520e-003 -4.9884 permil - R(13C) CO3-2 1.11643e-002 -1.4212 permil - R(14C) CO3-2 4.25515e-015 0.36187 pmc - R(13C) CH4(aq) 1.10839e-002 -8.611 permil - R(14C) CH4(aq) 4.19409e-015 0.35667 pmc - R(18O) Calcite 2.05264e-003 23.658 permil - R(13C) Calcite 1.12025e-002 1.9946 permil - R(14C) Calcite 4.28431e-015 0.36435 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5331e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -4.996e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.9976e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.519e-005 6.500e-005 - [14C] 2.485e-017 2.477e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.008 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.534e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 3.542e-019 - CH4 3.542e-019 3.548e-019 -18.451 -18.450 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.549e-013 - H2 7.745e-014 7.758e-014 -13.111 -13.110 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.162 -66.161 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.561 -68.560 0.001 (0) -[13C](-4) 3.926e-021 - [13C]H4 3.926e-021 3.932e-021 -20.406 -20.405 0.001 (0) -[13C](4) 6.519e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.485e-033 - [14C]H4 1.485e-033 1.488e-033 -32.828 -32.827 0.001 (0) -[14C](4) 2.485e-017 - H[14C]O3- 2.007e-017 1.836e-017 -16.697 -16.736 -0.039 (0) - [14C]O2 4.176e-018 4.183e-018 -17.379 -17.378 0.001 (0) - CaH[14C]O3+ 4.238e-019 3.888e-019 -18.373 -18.410 -0.037 (0) - H[14C][18O]O2- 4.005e-020 3.664e-020 -19.397 -19.436 -0.039 (0) - H[14C]O[18O]O- 4.005e-020 3.664e-020 -19.397 -19.436 -0.039 (0) - H[14C]O2[18O]- 4.005e-020 3.664e-020 -19.397 -19.436 -0.039 (0) - Ca[14C]O3 2.324e-020 2.327e-020 -19.634 -19.633 0.001 (0) - [14C]O[18O] 1.737e-020 1.740e-020 -19.760 -19.760 0.001 (0) - [14C]O3-2 1.192e-020 8.350e-021 -19.924 -20.078 -0.155 (0) - CaH[14C]O2[18O]+ 8.456e-022 7.757e-022 -21.073 -21.110 -0.037 (0) - CaH[14C][18O]O2+ 8.456e-022 7.757e-022 -21.073 -21.110 -0.037 (0) - CaH[14C]O[18O]O+ 8.456e-022 7.757e-022 -21.073 -21.110 -0.037 (0) - Ca[14C]O2[18O] 1.391e-022 1.393e-022 -21.857 -21.856 0.001 (0) - H[14C][18O]O[18O]- 7.990e-023 7.310e-023 -22.097 -22.136 -0.039 (0) - H[14C]O[18O]2- 7.990e-023 7.310e-023 -22.097 -22.136 -0.039 (0) - H[14C][18O]2O- 7.990e-023 7.310e-023 -22.097 -22.136 -0.039 (0) - [14C]O2[18O]-2 7.134e-023 4.998e-023 -22.147 -22.301 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.561 -68.560 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.562 -71.561 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.55 -20.41 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.27 -22.78 -1.50 [14C][18O]2 - [14C]H4(g) -29.97 -32.83 -2.86 [14C]H4 - [14C]O2(g) -15.91 -17.38 -1.47 [14C]O2 - [14C]O[18O](g) -18.29 -20.08 -1.79 [14C]O[18O] - [18O]2(g) -69.27 -71.56 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.44 -14.28 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.59 -8.88 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.38 -6.18 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.27 -11.58 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.59 -18.45 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.96 -13.11 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.27 -66.16 -2.89 O2 - O[18O](g) -65.97 -68.86 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 75. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 74. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.4000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.94e-018 1.94e-018 3.88e-015 - Ca[14C]O2[18O](s) 1.19e-020 1.19e-020 2.39e-017 - Ca[14C]O[18O]2(s) 2.45e-023 2.45e-023 4.90e-020 - Ca[14C][18O]3(s) 1.68e-026 1.58e-026 3.35e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9868 permil - R(13C) 1.11639e-002 -1.4589 permil - R(14C) 3.91966e-015 0.33334 pmc - R(18O) H2O(l) 1.99520e-003 -4.9883 permil - R(18O) OH- 1.92123e-003 -41.876 permil - R(18O) H3O+ 2.04133e-003 18.02 permil - R(13C) CO2(aq) 1.10840e-002 -8.605 permil - R(14C) CO2(aq) 3.86371e-015 0.32858 pmc - R(18O) CO2(aq) 2.07916e-003 36.886 permil - R(18O) HCO3- 1.99520e-003 -4.9883 permil - R(13C) HCO3- 1.11804e-002 0.019982 permil - R(14C) HCO3- 3.93123e-015 0.33432 pmc - R(18O) CO3-2 1.99520e-003 -4.9883 permil - R(13C) CO3-2 1.11644e-002 -1.4151 permil - R(14C) CO3-2 3.91996e-015 0.33336 pmc - R(13C) CH4(aq) 1.10840e-002 -8.605 permil - R(14C) CH4(aq) 3.86371e-015 0.32858 pmc - R(18O) Calcite 2.05264e-003 23.658 permil - R(13C) Calcite 1.12026e-002 2.0007 permil - R(14C) Calcite 3.94682e-015 0.33565 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.4409e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6157e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 2.8866e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 2.8866e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.519e-005 6.500e-005 - [14C] 2.289e-017 2.282e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.066 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.542e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.037e-018 - CH4 1.037e-018 1.039e-018 -17.984 -17.983 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.026e-013 - H2 1.013e-013 1.015e-013 -12.994 -12.994 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.395 -66.395 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.794 -68.794 0.001 (0) -[13C](-4) 1.150e-020 - [13C]H4 1.150e-020 1.152e-020 -19.939 -19.939 0.001 (0) -[13C](4) 6.519e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 4.008e-033 - [14C]H4 4.008e-033 4.014e-033 -32.397 -32.396 0.001 (0) -[14C](4) 2.289e-017 - H[14C]O3- 1.849e-017 1.692e-017 -16.733 -16.772 -0.039 (0) - [14C]O2 3.847e-018 3.854e-018 -17.415 -17.414 0.001 (0) - CaH[14C]O3+ 3.905e-019 3.582e-019 -18.408 -18.446 -0.037 (0) - H[14C][18O]O2- 3.689e-020 3.375e-020 -19.433 -19.472 -0.039 (0) - H[14C]O[18O]O- 3.689e-020 3.375e-020 -19.433 -19.472 -0.039 (0) - H[14C]O2[18O]- 3.689e-020 3.375e-020 -19.433 -19.472 -0.039 (0) - Ca[14C]O3 2.140e-020 2.144e-020 -19.669 -19.669 0.001 (0) - [14C]O[18O] 1.600e-020 1.603e-020 -19.796 -19.795 0.001 (0) - [14C]O3-2 1.098e-020 7.692e-021 -19.959 -20.114 -0.155 (0) - CaH[14C]O2[18O]+ 7.790e-022 7.146e-022 -21.108 -21.146 -0.037 (0) - CaH[14C][18O]O2+ 7.790e-022 7.146e-022 -21.108 -21.146 -0.037 (0) - CaH[14C]O[18O]O+ 7.790e-022 7.146e-022 -21.108 -21.146 -0.037 (0) - Ca[14C]O2[18O] 1.281e-022 1.283e-022 -21.892 -21.892 0.001 (0) - H[14C]O[18O]2- 7.361e-023 6.734e-023 -22.133 -22.172 -0.039 (0) - H[14C][18O]2O- 7.361e-023 6.734e-023 -22.133 -22.172 -0.039 (0) - H[14C][18O]O[18O]- 7.361e-023 6.734e-023 -22.133 -22.172 -0.039 (0) - [14C]O2[18O]-2 6.572e-023 4.604e-023 -22.182 -22.337 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.794 -68.794 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.795 -71.795 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.08 -19.94 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.31 -22.81 -1.50 [14C][18O]2 - [14C]H4(g) -29.54 -32.40 -2.86 [14C]H4 - [14C]O2(g) -15.95 -17.41 -1.47 [14C]O2 - [14C]O[18O](g) -18.33 -20.11 -1.79 [14C]O[18O] - [18O]2(g) -69.50 -71.79 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.47 -14.32 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.62 -8.92 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.41 -6.22 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.31 -11.62 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.12 -17.98 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.84 -12.99 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.50 -66.39 -2.89 O2 - O[18O](g) -66.20 -69.09 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 76. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 75. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.4500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.79e-018 1.79e-018 3.57e-015 - Ca[14C]O2[18O](s) 1.10e-020 1.10e-020 2.20e-017 - Ca[14C]O[18O]2(s) 2.26e-023 2.26e-023 4.52e-020 - Ca[14C][18O]3(s) 1.55e-026 1.45e-026 3.09e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9867 permil - R(13C) 1.11640e-002 -1.4533 permil - R(14C) 3.61090e-015 0.30708 pmc - R(18O) H2O(l) 1.99520e-003 -4.9882 permil - R(18O) OH- 1.92123e-003 -41.876 permil - R(18O) H3O+ 2.04133e-003 18.02 permil - R(13C) CO2(aq) 1.10841e-002 -8.5995 permil - R(14C) CO2(aq) 3.55936e-015 0.3027 pmc - R(18O) CO2(aq) 2.07916e-003 36.886 permil - R(18O) HCO3- 1.99520e-003 -4.9882 permil - R(13C) HCO3- 1.11805e-002 0.025563 permil - R(14C) HCO3- 3.62156e-015 0.30799 pmc - R(18O) CO3-2 1.99520e-003 -4.9882 permil - R(13C) CO3-2 1.11644e-002 -1.4096 permil - R(14C) CO3-2 3.61117e-015 0.3071 pmc - R(13C) CH4(aq) 1.10841e-002 -8.5995 permil - R(14C) CH4(aq) 3.55936e-015 0.3027 pmc - R(18O) Calcite 2.05264e-003 23.658 permil - R(13C) Calcite 1.12026e-002 2.0063 permil - R(14C) Calcite 3.63592e-015 0.30921 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6863e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.2212e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 4.885e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.500e-005 - [14C] 2.109e-017 2.103e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.107 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.551e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 2.211e-018 - CH4 2.211e-018 2.215e-018 -17.655 -17.655 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.449e-013 - H2 1.224e-013 1.226e-013 -12.912 -12.911 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.560 -66.559 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.959 -68.958 0.001 (0) -[13C](-4) 2.451e-020 - [13C]H4 2.451e-020 2.455e-020 -19.611 -19.610 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 7.869e-033 - [14C]H4 7.869e-033 7.882e-033 -32.104 -32.103 0.001 (0) -[14C](4) 2.109e-017 - H[14C]O3- 1.703e-017 1.558e-017 -16.769 -16.807 -0.039 (0) - [14C]O2 3.544e-018 3.550e-018 -17.450 -17.450 0.001 (0) - CaH[14C]O3+ 3.597e-019 3.300e-019 -18.444 -18.482 -0.037 (0) - H[14C][18O]O2- 3.399e-020 3.109e-020 -19.469 -19.507 -0.039 (0) - H[14C]O[18O]O- 3.399e-020 3.109e-020 -19.469 -19.507 -0.039 (0) - H[14C]O2[18O]- 3.399e-020 3.109e-020 -19.469 -19.507 -0.039 (0) - Ca[14C]O3 1.972e-020 1.975e-020 -19.705 -19.704 0.001 (0) - [14C]O[18O] 1.474e-020 1.476e-020 -19.832 -19.831 0.001 (0) - [14C]O3-2 1.012e-020 7.086e-021 -19.995 -20.150 -0.155 (0) - CaH[14C]O2[18O]+ 7.177e-022 6.583e-022 -21.144 -21.182 -0.037 (0) - CaH[14C][18O]O2+ 7.177e-022 6.583e-022 -21.144 -21.182 -0.037 (0) - CaH[14C]O[18O]O+ 7.177e-022 6.583e-022 -21.144 -21.182 -0.037 (0) - Ca[14C]O2[18O] 1.180e-022 1.182e-022 -21.928 -21.927 0.001 (0) - H[14C][18O]2O- 6.781e-023 6.204e-023 -22.169 -22.207 -0.039 (0) - H[14C][18O]O[18O]- 6.781e-023 6.204e-023 -22.169 -22.207 -0.039 (0) - H[14C]O[18O]2- 6.781e-023 6.204e-023 -22.169 -22.207 -0.039 (0) - [14C]O2[18O]-2 6.055e-023 4.242e-023 -22.218 -22.372 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.959 -68.958 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.960 -71.959 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.75 -19.61 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.35 -22.85 -1.50 [14C][18O]2 - [14C]H4(g) -29.24 -32.10 -2.86 [14C]H4 - [14C]O2(g) -15.98 -17.45 -1.47 [14C]O2 - [14C]O[18O](g) -18.36 -20.15 -1.79 [14C]O[18O] - [18O]2(g) -69.67 -71.96 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.51 -14.36 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.66 -8.96 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.45 -6.26 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.35 -11.66 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.79 -17.65 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.76 -12.91 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.67 -66.56 -2.89 O2 - O[18O](g) -66.37 -69.26 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 77. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 76. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.5000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.65e-018 1.65e-018 3.29e-015 - Ca[14C]O2[18O](s) 1.01e-020 1.01e-020 2.03e-017 - Ca[14C]O[18O]2(s) 2.08e-023 2.08e-023 4.16e-020 - Ca[14C][18O]3(s) 1.42e-026 1.32e-026 2.85e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9865 permil - R(13C) 1.11640e-002 -1.4482 permil - R(14C) 3.32646e-015 0.28289 pmc - R(18O) H2O(l) 1.99520e-003 -4.988 permil - R(18O) OH- 1.92123e-003 -41.875 permil - R(18O) H3O+ 2.04133e-003 18.02 permil - R(13C) CO2(aq) 1.10841e-002 -8.5944 permil - R(14C) CO2(aq) 3.27898e-015 0.27885 pmc - R(18O) CO2(aq) 2.07916e-003 36.886 permil - R(18O) HCO3- 1.99520e-003 -4.988 permil - R(13C) HCO3- 1.11805e-002 0.030707 permil - R(14C) HCO3- 3.33628e-015 0.28372 pmc - R(18O) CO3-2 1.99520e-003 -4.988 permil - R(13C) CO3-2 1.11645e-002 -1.4044 permil - R(14C) CO3-2 3.32671e-015 0.28291 pmc - R(13C) CH4(aq) 1.10841e-002 -8.5944 permil - R(14C) CH4(aq) 3.27898e-015 0.27885 pmc - R(18O) Calcite 2.05264e-003 23.658 permil - R(13C) Calcite 1.12027e-002 2.0114 permil - R(14C) Calcite 3.34951e-015 0.28485 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7828e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.4211e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.0436e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 1.943e-017 1.937e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.122 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.551e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 2.905e-018 - CH4 2.905e-018 2.910e-018 -17.537 -17.536 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.621e-013 - H2 1.311e-013 1.313e-013 -12.882 -12.882 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.619 -66.618 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.018 -69.017 0.001 (0) -[13C](-4) 3.220e-020 - [13C]H4 3.220e-020 3.225e-020 -19.492 -19.491 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 9.525e-033 - [14C]H4 9.525e-033 9.540e-033 -32.021 -32.020 0.001 (0) -[14C](4) 1.943e-017 - H[14C]O3- 1.569e-017 1.436e-017 -16.804 -16.843 -0.039 (0) - [14C]O2 3.265e-018 3.271e-018 -17.486 -17.485 0.001 (0) - CaH[14C]O3+ 3.314e-019 3.040e-019 -18.480 -18.517 -0.037 (0) - H[14C][18O]O2- 3.131e-020 2.864e-020 -19.504 -19.543 -0.039 (0) - H[14C]O[18O]O- 3.131e-020 2.864e-020 -19.504 -19.543 -0.039 (0) - H[14C]O2[18O]- 3.131e-020 2.864e-020 -19.504 -19.543 -0.039 (0) - Ca[14C]O3 1.817e-020 1.820e-020 -19.741 -19.740 0.001 (0) - [14C]O[18O] 1.358e-020 1.360e-020 -19.867 -19.866 0.001 (0) - [14C]O3-2 9.319e-021 6.528e-021 -20.031 -20.185 -0.155 (0) - CaH[14C]O2[18O]+ 6.611e-022 6.065e-022 -21.180 -21.217 -0.037 (0) - CaH[14C][18O]O2+ 6.611e-022 6.065e-022 -21.180 -21.217 -0.037 (0) - CaH[14C]O[18O]O+ 6.611e-022 6.065e-022 -21.180 -21.217 -0.037 (0) - Ca[14C]O2[18O] 1.087e-022 1.089e-022 -21.964 -21.963 0.001 (0) - H[14C][18O]O[18O]- 6.247e-023 5.715e-023 -22.204 -22.243 -0.039 (0) - H[14C]O[18O]2- 6.247e-023 5.715e-023 -22.204 -22.243 -0.039 (0) - H[14C][18O]2O- 6.247e-023 5.715e-023 -22.204 -22.243 -0.039 (0) - [14C]O2[18O]-2 5.578e-023 3.907e-023 -22.254 -22.408 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.018 -69.017 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.019 -72.018 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.63 -19.49 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.38 -22.89 -1.50 [14C][18O]2 - [14C]H4(g) -29.16 -32.02 -2.86 [14C]H4 - [14C]O2(g) -16.02 -17.49 -1.47 [14C]O2 - [14C]O[18O](g) -18.40 -20.19 -1.79 [14C]O[18O] - [18O]2(g) -69.73 -72.02 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.55 -14.39 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.69 -8.99 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.48 -6.29 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.38 -11.69 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.68 -17.54 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.73 -12.88 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.73 -66.62 -2.89 O2 - O[18O](g) -66.43 -69.32 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 78. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 77. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.5500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.52e-018 1.52e-018 3.03e-015 - Ca[14C]O2[18O](s) 9.34e-021 9.34e-021 1.87e-017 - Ca[14C]O[18O]2(s) 1.92e-023 1.92e-023 3.83e-020 - Ca[14C][18O]3(s) 1.31e-026 1.21e-026 2.62e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9864 permil - R(13C) 1.11641e-002 -1.4435 permil - R(14C) 3.06443e-015 0.26061 pmc - R(18O) H2O(l) 1.99520e-003 -4.9879 permil - R(18O) OH- 1.92123e-003 -41.875 permil - R(18O) H3O+ 2.04133e-003 18.02 permil - R(13C) CO2(aq) 1.10842e-002 -8.5897 permil - R(14C) CO2(aq) 3.02069e-015 0.25689 pmc - R(18O) CO2(aq) 2.07916e-003 36.886 permil - R(18O) HCO3- 1.99520e-003 -4.9879 permil - R(13C) HCO3- 1.11806e-002 0.035447 permil - R(14C) HCO3- 3.07348e-015 0.26138 pmc - R(18O) CO3-2 1.99520e-003 -4.9879 permil - R(13C) CO3-2 1.11646e-002 -1.3997 permil - R(14C) CO3-2 3.06466e-015 0.26063 pmc - R(13C) CH4(aq) 1.10842e-002 -8.5897 permil - R(14C) CH4(aq) 3.02069e-015 0.25689 pmc - R(18O) Calcite 2.05264e-003 23.659 permil - R(13C) Calcite 1.12027e-002 2.0162 permil - R(14C) Calcite 3.08566e-015 0.26241 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6711e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 2.8866e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -8.8818e-013 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 1.790e-017 1.784e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.192 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.555e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.049e-017 - CH4 1.049e-017 1.050e-017 -16.979 -16.979 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.613e-013 - H2 1.807e-013 1.810e-013 -12.743 -12.742 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.898 -66.897 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.297 -69.296 0.001 (0) -[13C](-4) 1.162e-019 - [13C]H4 1.162e-019 1.164e-019 -18.935 -18.934 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.167e-032 - [14C]H4 3.167e-032 3.173e-032 -31.499 -31.499 0.001 (0) -[14C](4) 1.790e-017 - H[14C]O3- 1.446e-017 1.323e-017 -16.840 -16.879 -0.039 (0) - [14C]O2 3.008e-018 3.013e-018 -17.522 -17.521 0.001 (0) - CaH[14C]O3+ 3.053e-019 2.800e-019 -18.515 -18.553 -0.037 (0) - H[14C][18O]O2- 2.884e-020 2.639e-020 -19.540 -19.579 -0.039 (0) - H[14C]O[18O]O- 2.884e-020 2.639e-020 -19.540 -19.579 -0.039 (0) - H[14C]O2[18O]- 2.884e-020 2.639e-020 -19.540 -19.579 -0.039 (0) - Ca[14C]O3 1.673e-020 1.676e-020 -19.776 -19.776 0.001 (0) - [14C]O[18O] 1.251e-020 1.253e-020 -19.903 -19.902 0.001 (0) - [14C]O3-2 8.585e-021 6.014e-021 -20.066 -20.221 -0.155 (0) - CaH[14C]O2[18O]+ 6.091e-022 5.587e-022 -21.215 -21.253 -0.037 (0) - CaH[14C][18O]O2+ 6.091e-022 5.587e-022 -21.215 -21.253 -0.037 (0) - CaH[14C]O[18O]O+ 6.091e-022 5.587e-022 -21.215 -21.253 -0.037 (0) - Ca[14C]O2[18O] 1.002e-022 1.003e-022 -21.999 -21.999 0.001 (0) - H[14C]O[18O]2- 5.755e-023 5.265e-023 -22.240 -22.279 -0.039 (0) - H[14C][18O]2O- 5.755e-023 5.265e-023 -22.240 -22.279 -0.039 (0) - H[14C][18O]O[18O]- 5.755e-023 5.265e-023 -22.240 -22.279 -0.039 (0) - [14C]O2[18O]-2 5.138e-023 3.600e-023 -22.289 -22.444 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.297 -69.296 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.298 -72.297 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.07 -18.93 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.42 -22.92 -1.50 [14C][18O]2 - [14C]H4(g) -28.64 -31.50 -2.86 [14C]H4 - [14C]O2(g) -16.05 -17.52 -1.47 [14C]O2 - [14C]O[18O](g) -18.43 -20.22 -1.79 [14C]O[18O] - [18O]2(g) -70.01 -72.30 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.58 -14.43 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.73 -9.03 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.52 -6.33 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.42 -11.73 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.12 -16.98 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.59 -12.74 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.00 -66.90 -2.89 O2 - O[18O](g) -66.70 -69.60 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 79. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 78. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.6000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.40e-018 1.40e-018 2.79e-015 - Ca[14C]O2[18O](s) 8.60e-021 8.60e-021 1.72e-017 - Ca[14C]O[18O]2(s) 1.77e-023 1.77e-023 3.53e-020 - Ca[14C][18O]3(s) 1.21e-026 1.11e-026 2.42e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9862 permil - R(13C) 1.11641e-002 -1.4391 permil - R(14C) 2.82303e-015 0.24008 pmc - R(18O) H2O(l) 1.99520e-003 -4.9878 permil - R(18O) OH- 1.92123e-003 -41.875 permil - R(18O) H3O+ 2.04133e-003 18.02 permil - R(13C) CO2(aq) 1.10842e-002 -8.5854 permil - R(14C) CO2(aq) 2.78274e-015 0.23665 pmc - R(18O) CO2(aq) 2.07916e-003 36.886 permil - R(18O) HCO3- 1.99520e-003 -4.9878 permil - R(13C) HCO3- 1.11806e-002 0.039814 permil - R(14C) HCO3- 2.83137e-015 0.24079 pmc - R(18O) CO3-2 1.99520e-003 -4.9878 permil - R(13C) CO3-2 1.11646e-002 -1.3953 permil - R(14C) CO3-2 2.82325e-015 0.2401 pmc - R(13C) CH4(aq) 1.10842e-002 -8.5854 permil - R(14C) CH4(aq) 2.78274e-015 0.23665 pmc - R(18O) Calcite 2.05264e-003 23.659 permil - R(13C) Calcite 1.12028e-002 2.0205 permil - R(14C) Calcite 2.84260e-015 0.24174 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7358e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -6.4393e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -8.3267e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 1.649e-017 1.644e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.210 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.563e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.462e-017 - CH4 1.462e-017 1.465e-017 -16.835 -16.834 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.927e-013 - H2 1.963e-013 1.967e-013 -12.707 -12.706 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.970 -66.969 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.369 -69.368 0.001 (0) -[13C](-4) 1.621e-019 - [13C]H4 1.621e-019 1.624e-019 -18.790 -18.790 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 4.069e-032 - [14C]H4 4.069e-032 4.076e-032 -31.390 -31.390 0.001 (0) -[14C](4) 1.649e-017 - H[14C]O3- 1.332e-017 1.218e-017 -16.876 -16.914 -0.039 (0) - [14C]O2 2.771e-018 2.776e-018 -17.557 -17.557 0.001 (0) - CaH[14C]O3+ 2.812e-019 2.580e-019 -18.551 -18.588 -0.037 (0) - H[14C][18O]O2- 2.657e-020 2.431e-020 -19.576 -19.614 -0.039 (0) - H[14C]O[18O]O- 2.657e-020 2.431e-020 -19.576 -19.614 -0.039 (0) - H[14C]O2[18O]- 2.657e-020 2.431e-020 -19.576 -19.614 -0.039 (0) - Ca[14C]O3 1.542e-020 1.544e-020 -19.812 -19.811 0.001 (0) - [14C]O[18O] 1.152e-020 1.154e-020 -19.938 -19.938 0.001 (0) - [14C]O3-2 7.908e-021 5.540e-021 -20.102 -20.256 -0.155 (0) - CaH[14C]O2[18O]+ 5.611e-022 5.147e-022 -21.251 -21.288 -0.037 (0) - CaH[14C][18O]O2+ 5.611e-022 5.147e-022 -21.251 -21.288 -0.037 (0) - CaH[14C]O[18O]O+ 5.611e-022 5.147e-022 -21.251 -21.288 -0.037 (0) - Ca[14C]O2[18O] 9.228e-023 9.243e-023 -22.035 -22.034 0.001 (0) - H[14C][18O]2O- 5.301e-023 4.850e-023 -22.276 -22.314 -0.039 (0) - H[14C][18O]O[18O]- 5.301e-023 4.850e-023 -22.276 -22.314 -0.039 (0) - H[14C]O[18O]2- 5.301e-023 4.850e-023 -22.276 -22.314 -0.039 (0) - [14C]O2[18O]-2 4.734e-023 3.316e-023 -22.325 -22.479 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.369 -69.368 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.370 -72.369 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.93 -18.79 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.45 -22.96 -1.50 [14C][18O]2 - [14C]H4(g) -28.53 -31.39 -2.86 [14C]H4 - [14C]O2(g) -16.09 -17.56 -1.47 [14C]O2 - [14C]O[18O](g) -18.47 -20.26 -1.79 [14C]O[18O] - [18O]2(g) -70.08 -72.37 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.62 -14.46 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.76 -9.06 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.55 -6.36 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.45 -11.76 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.97 -16.83 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.56 -12.71 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.08 -66.97 -2.89 O2 - O[18O](g) -66.78 -69.67 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 80. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 79. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.6500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.29e-018 1.29e-018 2.57e-015 - Ca[14C]O2[18O](s) 7.92e-021 7.92e-021 1.58e-017 - Ca[14C]O[18O]2(s) 1.63e-023 1.63e-023 3.25e-020 - Ca[14C][18O]3(s) 1.11e-026 1.01e-026 2.23e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9861 permil - R(13C) 1.11642e-002 -1.4351 permil - R(14C) 2.60066e-015 0.22117 pmc - R(18O) H2O(l) 1.99520e-003 -4.9876 permil - R(18O) OH- 1.92123e-003 -41.875 permil - R(18O) H3O+ 2.04133e-003 18.02 permil - R(13C) CO2(aq) 1.10843e-002 -8.5814 permil - R(14C) CO2(aq) 2.56354e-015 0.21801 pmc - R(18O) CO2(aq) 2.07916e-003 36.887 permil - R(18O) HCO3- 1.99520e-003 -4.9876 permil - R(13C) HCO3- 1.11807e-002 0.043839 permil - R(14C) HCO3- 2.60834e-015 0.22182 pmc - R(18O) CO3-2 1.99520e-003 -4.9876 permil - R(13C) CO3-2 1.11646e-002 -1.3913 permil - R(14C) CO3-2 2.60086e-015 0.22118 pmc - R(13C) CH4(aq) 1.10843e-002 -8.5814 permil - R(14C) CH4(aq) 2.56354e-015 0.21801 pmc - R(18O) Calcite 2.05264e-003 23.659 permil - R(13C) Calcite 1.12028e-002 2.0246 permil - R(14C) Calcite 2.61868e-015 0.2227 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.537e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 7.7716e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.7764e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 1.519e-017 1.514e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.209 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.559e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 32 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.442e-017 - CH4 1.442e-017 1.444e-017 -16.841 -16.840 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.913e-013 - H2 1.956e-013 1.960e-013 -12.709 -12.708 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.967 -66.966 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.366 -69.365 0.001 (0) -[13C](-4) 1.598e-019 - [13C]H4 1.598e-019 1.600e-019 -18.796 -18.796 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.695e-032 - [14C]H4 3.695e-032 3.702e-032 -31.432 -31.432 0.001 (0) -[14C](4) 1.519e-017 - H[14C]O3- 1.227e-017 1.122e-017 -16.911 -16.950 -0.039 (0) - [14C]O2 2.553e-018 2.557e-018 -17.593 -17.592 0.001 (0) - CaH[14C]O3+ 2.591e-019 2.376e-019 -18.587 -18.624 -0.037 (0) - H[14C][18O]O2- 2.448e-020 2.239e-020 -19.611 -19.650 -0.039 (0) - H[14C]O[18O]O- 2.448e-020 2.239e-020 -19.611 -19.650 -0.039 (0) - H[14C]O2[18O]- 2.448e-020 2.239e-020 -19.611 -19.650 -0.039 (0) - Ca[14C]O3 1.420e-020 1.423e-020 -19.848 -19.847 0.001 (0) - [14C]O[18O] 1.062e-020 1.063e-020 -19.974 -19.973 0.001 (0) - [14C]O3-2 7.285e-021 5.104e-021 -20.138 -20.292 -0.155 (0) - CaH[14C]O2[18O]+ 5.169e-022 4.742e-022 -21.287 -21.324 -0.037 (0) - CaH[14C][18O]O2+ 5.169e-022 4.742e-022 -21.287 -21.324 -0.037 (0) - CaH[14C]O[18O]O+ 5.169e-022 4.742e-022 -21.287 -21.324 -0.037 (0) - Ca[14C]O2[18O] 8.501e-023 8.515e-023 -22.071 -22.070 0.001 (0) - H[14C][18O]O[18O]- 4.884e-023 4.468e-023 -22.311 -22.350 -0.039 (0) - H[14C]O[18O]2- 4.884e-023 4.468e-023 -22.311 -22.350 -0.039 (0) - H[14C][18O]2O- 4.884e-023 4.468e-023 -22.311 -22.350 -0.039 (0) - [14C]O2[18O]-2 4.361e-023 3.055e-023 -22.360 -22.515 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.366 -69.365 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.367 -72.366 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.94 -18.80 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.49 -22.99 -1.50 [14C][18O]2 - [14C]H4(g) -28.57 -31.43 -2.86 [14C]H4 - [14C]O2(g) -16.12 -17.59 -1.47 [14C]O2 - [14C]O[18O](g) -18.51 -20.29 -1.79 [14C]O[18O] - [18O]2(g) -70.08 -72.37 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.65 -14.50 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.80 -9.10 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.59 -6.40 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.49 -11.80 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.98 -16.84 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.56 -12.71 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.07 -66.97 -2.89 O2 - O[18O](g) -66.77 -69.67 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 81. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 80. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.7000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.19e-018 1.19e-018 2.37e-015 - Ca[14C]O2[18O](s) 7.30e-021 7.30e-021 1.46e-017 - Ca[14C]O[18O]2(s) 1.50e-023 1.50e-023 3.00e-020 - Ca[14C][18O]3(s) 1.03e-026 9.25e-027 2.05e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.986 permil - R(13C) 1.11642e-002 -1.4314 permil - R(14C) 2.39580e-015 0.20374 pmc - R(18O) H2O(l) 1.99520e-003 -4.9875 permil - R(18O) OH- 1.92123e-003 -41.875 permil - R(18O) H3O+ 2.04133e-003 18.02 permil - R(13C) CO2(aq) 1.10843e-002 -8.5777 permil - R(14C) CO2(aq) 2.36160e-015 0.20084 pmc - R(18O) CO2(aq) 2.07917e-003 36.887 permil - R(18O) HCO3- 1.99520e-003 -4.9875 permil - R(13C) HCO3- 1.11807e-002 0.047547 permil - R(14C) HCO3- 2.40287e-015 0.20435 pmc - R(18O) CO3-2 1.99520e-003 -4.9875 permil - R(13C) CO3-2 1.11647e-002 -1.3876 permil - R(14C) CO3-2 2.39598e-015 0.20376 pmc - R(13C) CH4(aq) 1.10843e-002 -8.5777 permil - R(14C) CH4(aq) 2.36160e-015 0.20084 pmc - R(18O) Calcite 2.05264e-003 23.659 permil - R(13C) Calcite 1.12029e-002 2.0283 permil - R(14C) Calcite 2.41240e-015 0.20516 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 8.8818e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6707e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.0214e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 0 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 1.399e-017 1.395e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.201 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.577e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.254e-017 - CH4 1.254e-017 1.256e-017 -16.902 -16.901 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.779e-013 - H2 1.889e-013 1.892e-013 -12.724 -12.723 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.937 -66.936 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.335 -69.335 0.001 (0) -[13C](-4) 1.390e-019 - [13C]H4 1.390e-019 1.392e-019 -18.857 -18.856 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.961e-032 - [14C]H4 2.961e-032 2.966e-032 -31.529 -31.528 0.001 (0) -[14C](4) 1.399e-017 - H[14C]O3- 1.130e-017 1.034e-017 -16.947 -16.985 -0.039 (0) - [14C]O2 2.352e-018 2.356e-018 -17.629 -17.628 0.001 (0) - CaH[14C]O3+ 2.387e-019 2.189e-019 -18.622 -18.660 -0.037 (0) - H[14C][18O]O2- 2.255e-020 2.063e-020 -19.647 -19.686 -0.039 (0) - H[14C]O[18O]O- 2.255e-020 2.063e-020 -19.647 -19.686 -0.039 (0) - H[14C]O2[18O]- 2.255e-020 2.063e-020 -19.647 -19.686 -0.039 (0) - Ca[14C]O3 1.308e-020 1.310e-020 -19.883 -19.883 0.001 (0) - [14C]O[18O] 9.779e-021 9.795e-021 -20.010 -20.009 0.001 (0) - [14C]O3-2 6.711e-021 4.702e-021 -20.173 -20.328 -0.155 (0) - CaH[14C]O2[18O]+ 4.762e-022 4.368e-022 -21.322 -21.360 -0.037 (0) - CaH[14C][18O]O2+ 4.762e-022 4.368e-022 -21.322 -21.360 -0.037 (0) - CaH[14C]O[18O]O+ 4.762e-022 4.368e-022 -21.322 -21.360 -0.037 (0) - Ca[14C]O2[18O] 7.831e-023 7.844e-023 -22.106 -22.105 0.001 (0) - H[14C]O[18O]2- 4.499e-023 4.116e-023 -22.347 -22.386 -0.039 (0) - H[14C][18O]2O- 4.499e-023 4.116e-023 -22.347 -22.386 -0.039 (0) - H[14C][18O]O[18O]- 4.499e-023 4.116e-023 -22.347 -22.386 -0.039 (0) - [14C]O2[18O]-2 4.017e-023 2.814e-023 -22.396 -22.551 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.335 -69.335 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.337 -72.336 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.00 -18.86 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.52 -23.03 -1.50 [14C][18O]2 - [14C]H4(g) -28.67 -31.53 -2.86 [14C]H4 - [14C]O2(g) -16.16 -17.63 -1.47 [14C]O2 - [14C]O[18O](g) -18.54 -20.33 -1.79 [14C]O[18O] - [18O]2(g) -70.05 -72.34 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.69 -14.53 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.84 -9.13 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.63 -6.43 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.52 -11.83 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.04 -16.90 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.57 -12.72 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.04 -66.94 -2.89 O2 - O[18O](g) -66.74 -69.64 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 82. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 81. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.7500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.09e-018 1.09e-018 2.18e-015 - Ca[14C]O2[18O](s) 6.73e-021 6.73e-021 1.35e-017 - Ca[14C]O[18O]2(s) 1.38e-023 1.38e-023 2.76e-020 - Ca[14C][18O]3(s) 9.45e-027 8.45e-027 1.89e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9858 permil - R(13C) 1.11642e-002 -1.428 permil - R(14C) 2.20708e-015 0.18769 pmc - R(18O) H2O(l) 1.99520e-003 -4.9873 permil - R(18O) OH- 1.92123e-003 -41.875 permil - R(18O) H3O+ 2.04133e-003 18.021 permil - R(13C) CO2(aq) 1.10843e-002 -8.5743 permil - R(14C) CO2(aq) 2.17557e-015 0.18502 pmc - R(18O) CO2(aq) 2.07917e-003 36.887 permil - R(18O) HCO3- 1.99520e-003 -4.9873 permil - R(13C) HCO3- 1.11808e-002 0.050964 permil - R(14C) HCO3- 2.21359e-015 0.18825 pmc - R(18O) CO3-2 1.99520e-003 -4.9873 permil - R(13C) CO3-2 1.11647e-002 -1.3842 permil - R(14C) CO3-2 2.20725e-015 0.18771 pmc - R(13C) CH4(aq) 1.10843e-002 -8.5743 permil - R(14C) CH4(aq) 2.17557e-015 0.18502 pmc - R(18O) Calcite 2.05264e-003 23.659 permil - R(13C) Calcite 1.12029e-002 2.0317 permil - R(14C) Calcite 2.22237e-015 0.189 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.6597e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7054e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -9.4369e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 2.8866e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 1.289e-017 1.285e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.198 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.592e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 37 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.170e-017 - CH4 1.170e-017 1.172e-017 -16.932 -16.931 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.714e-013 - H2 1.857e-013 1.860e-013 -12.731 -12.730 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.922 -66.921 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.321 -69.320 0.001 (0) -[13C](-4) 1.297e-019 - [13C]H4 1.297e-019 1.299e-019 -18.887 -18.886 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.546e-032 - [14C]H4 2.546e-032 2.550e-032 -31.594 -31.593 0.001 (0) -[14C](4) 1.289e-017 - H[14C]O3- 1.041e-017 9.525e-018 -16.982 -17.021 -0.039 (0) - [14C]O2 2.166e-018 2.170e-018 -17.664 -17.664 0.001 (0) - CaH[14C]O3+ 2.199e-019 2.017e-019 -18.658 -18.695 -0.037 (0) - H[14C][18O]O2- 2.077e-020 1.900e-020 -19.683 -19.721 -0.039 (0) - H[14C]O[18O]O- 2.077e-020 1.900e-020 -19.683 -19.721 -0.039 (0) - H[14C]O2[18O]- 2.077e-020 1.900e-020 -19.683 -19.721 -0.039 (0) - Ca[14C]O3 1.205e-020 1.207e-020 -19.919 -19.918 0.001 (0) - [14C]O[18O] 9.009e-021 9.023e-021 -20.045 -20.045 0.001 (0) - [14C]O3-2 6.183e-021 4.331e-021 -20.209 -20.363 -0.155 (0) - CaH[14C]O2[18O]+ 4.387e-022 4.024e-022 -21.358 -21.395 -0.037 (0) - CaH[14C][18O]O2+ 4.387e-022 4.024e-022 -21.358 -21.395 -0.037 (0) - CaH[14C]O[18O]O+ 4.387e-022 4.024e-022 -21.358 -21.395 -0.037 (0) - Ca[14C]O2[18O] 7.214e-023 7.226e-023 -22.142 -22.141 0.001 (0) - H[14C][18O]2O- 4.145e-023 3.792e-023 -22.383 -22.421 -0.039 (0) - H[14C][18O]O[18O]- 4.145e-023 3.792e-023 -22.383 -22.421 -0.039 (0) - H[14C]O[18O]2- 4.145e-023 3.792e-023 -22.383 -22.421 -0.039 (0) - [14C]O2[18O]-2 3.701e-023 2.593e-023 -22.432 -22.586 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.321 -69.320 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.322 -72.321 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.03 -18.89 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.56 -23.06 -1.50 [14C][18O]2 - [14C]H4(g) -28.73 -31.59 -2.86 [14C]H4 - [14C]O2(g) -16.19 -17.66 -1.47 [14C]O2 - [14C]O[18O](g) -18.58 -20.36 -1.79 [14C]O[18O] - [18O]2(g) -70.03 -72.32 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.72 -14.57 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.87 -9.17 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.66 -6.47 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.56 -11.87 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.07 -16.93 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.58 -12.73 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.03 -66.92 -2.89 O2 - O[18O](g) -66.73 -69.62 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 83. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 82. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.8000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.01e-018 1.01e-018 2.01e-015 - Ca[14C]O2[18O](s) 6.20e-021 6.20e-021 1.24e-017 - Ca[14C]O[18O]2(s) 1.27e-023 1.27e-023 2.54e-020 - Ca[14C][18O]3(s) 8.70e-027 7.70e-027 1.74e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9857 permil - R(13C) 1.11643e-002 -1.4248 permil - R(14C) 2.03322e-015 0.17291 pmc - R(18O) H2O(l) 1.99520e-003 -4.9872 permil - R(18O) OH- 1.92123e-003 -41.875 permil - R(18O) H3O+ 2.04134e-003 18.021 permil - R(13C) CO2(aq) 1.10844e-002 -8.5712 permil - R(14C) CO2(aq) 2.00420e-015 0.17044 pmc - R(18O) CO2(aq) 2.07917e-003 36.887 permil - R(18O) HCO3- 1.99520e-003 -4.9872 permil - R(13C) HCO3- 1.11808e-002 0.054114 permil - R(14C) HCO3- 2.03922e-015 0.17342 pmc - R(18O) CO3-2 1.99520e-003 -4.9872 permil - R(13C) CO3-2 1.11648e-002 -1.3811 permil - R(14C) CO3-2 2.03338e-015 0.17292 pmc - R(13C) CH4(aq) 1.10844e-002 -8.5712 permil - R(14C) CH4(aq) 2.00420e-015 0.17044 pmc - R(18O) Calcite 2.05264e-003 23.659 permil - R(13C) Calcite 1.12030e-002 2.0349 permil - R(14C) Calcite 2.04731e-015 0.17411 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.3283e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6598e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -4.1078e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -4.1078e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 1.187e-017 1.184e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.201 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.613e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.247e-017 - CH4 1.247e-017 1.249e-017 -16.904 -16.903 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.774e-013 - H2 1.887e-013 1.890e-013 -12.724 -12.724 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.935 -66.935 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.334 -69.334 0.001 (0) -[13C](-4) 1.383e-019 - [13C]H4 1.383e-019 1.385e-019 -18.859 -18.859 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.500e-032 - [14C]H4 2.500e-032 2.504e-032 -31.602 -31.601 0.001 (0) -[14C](4) 1.187e-017 - H[14C]O3- 9.591e-018 8.775e-018 -17.018 -17.057 -0.039 (0) - [14C]O2 1.996e-018 1.999e-018 -17.700 -17.699 0.001 (0) - CaH[14C]O3+ 2.025e-019 1.858e-019 -18.693 -18.731 -0.037 (0) - H[14C][18O]O2- 1.914e-020 1.751e-020 -19.718 -19.757 -0.039 (0) - H[14C]O[18O]O- 1.914e-020 1.751e-020 -19.718 -19.757 -0.039 (0) - H[14C]O2[18O]- 1.914e-020 1.751e-020 -19.718 -19.757 -0.039 (0) - Ca[14C]O3 1.110e-020 1.112e-020 -19.955 -19.954 0.001 (0) - [14C]O[18O] 8.299e-021 8.313e-021 -20.081 -20.080 0.001 (0) - [14C]O3-2 5.696e-021 3.990e-021 -20.244 -20.399 -0.155 (0) - CaH[14C]O2[18O]+ 4.041e-022 3.707e-022 -21.394 -21.431 -0.037 (0) - CaH[14C][18O]O2+ 4.041e-022 3.707e-022 -21.394 -21.431 -0.037 (0) - CaH[14C]O[18O]O+ 4.041e-022 3.707e-022 -21.394 -21.431 -0.037 (0) - Ca[14C]O2[18O] 6.646e-023 6.657e-023 -22.177 -22.177 0.001 (0) - H[14C][18O]O[18O]- 3.818e-023 3.493e-023 -22.418 -22.457 -0.039 (0) - H[14C]O[18O]2- 3.818e-023 3.493e-023 -22.418 -22.457 -0.039 (0) - H[14C][18O]2O- 3.818e-023 3.493e-023 -22.418 -22.457 -0.039 (0) - [14C]O2[18O]-2 3.409e-023 2.388e-023 -22.467 -22.622 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.334 -69.334 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.335 -72.335 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.00 -18.86 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.60 -23.10 -1.50 [14C][18O]2 - [14C]H4(g) -28.74 -31.60 -2.86 [14C]H4 - [14C]O2(g) -16.23 -17.70 -1.47 [14C]O2 - [14C]O[18O](g) -18.61 -20.40 -1.79 [14C]O[18O] - [18O]2(g) -70.04 -72.33 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.76 -14.60 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.91 -9.20 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.70 -6.50 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.59 -11.90 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.04 -16.90 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.57 -12.72 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.04 -66.93 -2.89 O2 - O[18O](g) -66.74 -69.63 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 84. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 83. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.8500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 9.27e-019 9.27e-019 1.85e-015 - Ca[14C]O2[18O](s) 5.71e-021 5.71e-021 1.14e-017 - Ca[14C]O[18O]2(s) 1.17e-023 1.17e-023 2.34e-020 - Ca[14C][18O]3(s) 8.02e-027 7.02e-027 1.60e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9855 permil - R(13C) 1.11643e-002 -1.4219 permil - R(14C) 1.87306e-015 0.15929 pmc - R(18O) H2O(l) 1.99520e-003 -4.9871 permil - R(18O) OH- 1.92123e-003 -41.875 permil - R(18O) H3O+ 2.04134e-003 18.021 permil - R(13C) CO2(aq) 1.10844e-002 -8.5683 permil - R(14C) CO2(aq) 1.84632e-015 0.15702 pmc - R(18O) CO2(aq) 2.07917e-003 36.887 permil - R(18O) HCO3- 1.99520e-003 -4.9871 permil - R(13C) HCO3- 1.11808e-002 0.057015 permil - R(14C) HCO3- 1.87859e-015 0.15976 pmc - R(18O) CO3-2 1.99520e-003 -4.9871 permil - R(13C) CO3-2 1.11648e-002 -1.3782 permil - R(14C) CO3-2 1.87320e-015 0.1593 pmc - R(13C) CH4(aq) 1.10844e-002 -8.5683 permil - R(14C) CH4(aq) 1.84632e-015 0.15702 pmc - R(18O) Calcite 2.05264e-003 23.659 permil - R(13C) Calcite 1.12030e-002 2.0378 permil - R(14C) Calcite 1.88604e-015 0.16039 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6337e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.9984e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.2204e-013 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 1.094e-017 1.091e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.241 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.619e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 2.590e-017 - CH4 2.590e-017 2.594e-017 -16.587 -16.586 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.530e-013 - H2 2.265e-013 2.269e-013 -12.645 -12.644 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -67.094 -67.093 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.493 -69.492 0.001 (0) -[13C](-4) 2.871e-019 - [13C]H4 2.871e-019 2.876e-019 -18.542 -18.541 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 4.782e-032 - [14C]H4 4.782e-032 4.790e-032 -31.320 -31.320 0.001 (0) -[14C](4) 1.094e-017 - H[14C]O3- 8.836e-018 8.084e-018 -17.054 -17.092 -0.039 (0) - [14C]O2 1.839e-018 1.842e-018 -17.736 -17.735 0.001 (0) - CaH[14C]O3+ 1.866e-019 1.712e-019 -18.729 -18.767 -0.037 (0) - H[14C][18O]O2- 1.763e-020 1.613e-020 -19.754 -19.792 -0.039 (0) - H[14C]O[18O]O- 1.763e-020 1.613e-020 -19.754 -19.792 -0.039 (0) - H[14C]O2[18O]- 1.763e-020 1.613e-020 -19.754 -19.792 -0.039 (0) - Ca[14C]O3 1.023e-020 1.025e-020 -19.990 -19.989 0.001 (0) - [14C]O[18O] 7.645e-021 7.658e-021 -20.117 -20.116 0.001 (0) - [14C]O3-2 5.247e-021 3.676e-021 -20.280 -20.435 -0.155 (0) - CaH[14C]O2[18O]+ 3.723e-022 3.415e-022 -21.429 -21.467 -0.037 (0) - CaH[14C][18O]O2+ 3.723e-022 3.415e-022 -21.429 -21.467 -0.037 (0) - CaH[14C]O[18O]O+ 3.723e-022 3.415e-022 -21.429 -21.467 -0.037 (0) - Ca[14C]O2[18O] 6.122e-023 6.132e-023 -22.213 -22.212 0.001 (0) - H[14C]O[18O]2- 3.517e-023 3.218e-023 -22.454 -22.492 -0.039 (0) - H[14C][18O]2O- 3.517e-023 3.218e-023 -22.454 -22.492 -0.039 (0) - H[14C][18O]O[18O]- 3.517e-023 3.218e-023 -22.454 -22.492 -0.039 (0) - [14C]O2[18O]-2 3.141e-023 2.200e-023 -22.503 -22.658 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.493 -69.492 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.494 -72.493 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.68 -18.54 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.63 -23.13 -1.50 [14C][18O]2 - [14C]H4(g) -28.46 -31.32 -2.86 [14C]H4 - [14C]O2(g) -16.27 -17.73 -1.47 [14C]O2 - [14C]O[18O](g) -18.65 -20.43 -1.79 [14C]O[18O] - [18O]2(g) -70.20 -72.49 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.80 -14.64 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.94 -9.24 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.73 -6.54 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.63 -11.94 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.73 -16.59 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.49 -12.64 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.20 -67.09 -2.89 O2 - O[18O](g) -66.90 -69.79 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 85. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 84. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.9000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 8.54e-019 8.54e-019 1.71e-015 - Ca[14C]O2[18O](s) 5.26e-021 5.26e-021 1.05e-017 - Ca[14C]O[18O]2(s) 1.08e-023 1.08e-023 2.16e-020 - Ca[14C][18O]3(s) 7.38e-027 6.38e-027 1.48e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9854 permil - R(13C) 1.11643e-002 -1.4192 permil - R(14C) 1.72551e-015 0.14674 pmc - R(18O) H2O(l) 1.99520e-003 -4.9869 permil - R(18O) OH- 1.92123e-003 -41.874 permil - R(18O) H3O+ 2.04134e-003 18.021 permil - R(13C) CO2(aq) 1.10844e-002 -8.5657 permil - R(14C) CO2(aq) 1.70089e-015 0.14465 pmc - R(18O) CO2(aq) 2.07917e-003 36.887 permil - R(18O) HCO3- 1.99520e-003 -4.9869 permil - R(13C) HCO3- 1.11809e-002 0.059689 permil - R(14C) HCO3- 1.73061e-015 0.14717 pmc - R(18O) CO3-2 1.99520e-003 -4.9869 permil - R(13C) CO3-2 1.11648e-002 -1.3755 permil - R(14C) CO3-2 1.72565e-015 0.14675 pmc - R(13C) CH4(aq) 1.10844e-002 -8.5657 permil - R(14C) CH4(aq) 1.70089e-015 0.14465 pmc - R(18O) Calcite 2.05264e-003 23.66 permil - R(13C) Calcite 1.12030e-002 2.0405 permil - R(14C) Calcite 1.73747e-015 0.14776 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6709e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-013 0 -Alpha 14C CH4(aq)/CO2(aq) 1 6.8834e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 1.008e-017 1.005e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.204 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.639e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.315e-017 - CH4 1.315e-017 1.318e-017 -16.881 -16.880 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.824e-013 - H2 1.912e-013 1.915e-013 -12.718 -12.718 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.947 -66.946 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.346 -69.345 0.001 (0) -[13C](-4) 1.458e-019 - [13C]H4 1.458e-019 1.461e-019 -18.836 -18.835 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.238e-032 - [14C]H4 2.238e-032 2.241e-032 -31.650 -31.650 0.001 (0) -[14C](4) 1.008e-017 - H[14C]O3- 8.140e-018 7.447e-018 -17.089 -17.128 -0.039 (0) - [14C]O2 1.694e-018 1.697e-018 -17.771 -17.770 0.001 (0) - CaH[14C]O3+ 1.719e-019 1.577e-019 -18.765 -18.802 -0.037 (0) - H[14C][18O]O2- 1.624e-020 1.486e-020 -19.789 -19.828 -0.039 (0) - H[14C]O[18O]O- 1.624e-020 1.486e-020 -19.789 -19.828 -0.039 (0) - H[14C]O2[18O]- 1.624e-020 1.486e-020 -19.789 -19.828 -0.039 (0) - Ca[14C]O3 9.423e-021 9.438e-021 -20.026 -20.025 0.001 (0) - [14C]O[18O] 7.043e-021 7.055e-021 -20.152 -20.152 0.001 (0) - [14C]O3-2 4.834e-021 3.386e-021 -20.316 -20.470 -0.155 (0) - CaH[14C]O2[18O]+ 3.429e-022 3.146e-022 -21.465 -21.502 -0.037 (0) - CaH[14C][18O]O2+ 3.429e-022 3.146e-022 -21.465 -21.502 -0.037 (0) - CaH[14C]O[18O]O+ 3.429e-022 3.146e-022 -21.465 -21.502 -0.037 (0) - Ca[14C]O2[18O] 5.640e-023 5.649e-023 -22.249 -22.248 0.001 (0) - H[14C][18O]2O- 3.240e-023 2.964e-023 -22.489 -22.528 -0.039 (0) - H[14C][18O]O[18O]- 3.240e-023 2.964e-023 -22.489 -22.528 -0.039 (0) - H[14C]O[18O]2- 3.240e-023 2.964e-023 -22.489 -22.528 -0.039 (0) - [14C]O2[18O]-2 2.893e-023 2.027e-023 -22.539 -22.693 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.346 -69.345 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.347 -72.346 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.98 -18.84 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.67 -23.17 -1.50 [14C][18O]2 - [14C]H4(g) -28.79 -31.65 -2.86 [14C]H4 - [14C]O2(g) -16.30 -17.77 -1.47 [14C]O2 - [14C]O[18O](g) -18.68 -20.47 -1.79 [14C]O[18O] - [18O]2(g) -70.06 -72.35 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.83 -14.68 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.98 -9.28 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.77 -6.58 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.67 -11.98 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.02 -16.88 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.57 -12.72 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.05 -66.95 -2.89 O2 - O[18O](g) -66.75 -69.65 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 86. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 85. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.9500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 7.87e-019 7.87e-019 1.57e-015 - Ca[14C]O2[18O](s) 4.84e-021 4.84e-021 9.69e-018 - Ca[14C]O[18O]2(s) 9.94e-024 9.94e-024 1.99e-020 - Ca[14C][18O]3(s) 6.80e-027 5.80e-027 1.36e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9853 permil - R(13C) 1.11644e-002 -1.4168 permil - R(14C) 1.58959e-015 0.13518 pmc - R(18O) H2O(l) 1.99520e-003 -4.9868 permil - R(18O) OH- 1.92123e-003 -41.874 permil - R(18O) H3O+ 2.04134e-003 18.021 permil - R(13C) CO2(aq) 1.10845e-002 -8.5632 permil - R(14C) CO2(aq) 1.56690e-015 0.13325 pmc - R(18O) CO2(aq) 2.07917e-003 36.887 permil - R(18O) HCO3- 1.99520e-003 -4.9868 permil - R(13C) HCO3- 1.11809e-002 0.062153 permil - R(14C) HCO3- 1.59429e-015 0.13558 pmc - R(18O) CO3-2 1.99520e-003 -4.9868 permil - R(13C) CO3-2 1.11648e-002 -1.373 permil - R(14C) CO3-2 1.58971e-015 0.13519 pmc - R(13C) CH4(aq) 1.10845e-002 -8.5632 permil - R(14C) CH4(aq) 1.56690e-015 0.13325 pmc - R(18O) Calcite 2.05264e-003 23.66 permil - R(13C) Calcite 1.12030e-002 2.0429 permil - R(14C) Calcite 1.60061e-015 0.13612 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.4409e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.605e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-013 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -4.1078e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 9.283e-018 9.256e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.219 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.637e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.749e-017 - CH4 1.749e-017 1.751e-017 -16.757 -16.757 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.106e-013 - H2 2.053e-013 2.056e-013 -12.688 -12.687 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -67.009 -67.008 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.408 -69.407 0.001 (0) -[13C](-4) 1.938e-019 - [13C]H4 1.938e-019 1.941e-019 -18.713 -18.712 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.740e-032 - [14C]H4 2.740e-032 2.744e-032 -31.562 -31.562 0.001 (0) -[14C](4) 9.283e-018 - H[14C]O3- 7.499e-018 6.860e-018 -17.125 -17.164 -0.039 (0) - [14C]O2 1.560e-018 1.563e-018 -17.807 -17.806 0.001 (0) - CaH[14C]O3+ 1.583e-019 1.453e-019 -18.800 -18.838 -0.037 (0) - H[14C][18O]O2- 1.496e-020 1.369e-020 -19.825 -19.864 -0.039 (0) - H[14C]O[18O]O- 1.496e-020 1.369e-020 -19.825 -19.864 -0.039 (0) - H[14C]O2[18O]- 1.496e-020 1.369e-020 -19.825 -19.864 -0.039 (0) - Ca[14C]O3 8.681e-021 8.695e-021 -20.061 -20.061 0.001 (0) - [14C]O[18O] 6.488e-021 6.499e-021 -20.188 -20.187 0.001 (0) - [14C]O3-2 4.453e-021 3.120e-021 -20.351 -20.506 -0.155 (0) - CaH[14C]O2[18O]+ 3.159e-022 2.898e-022 -21.500 -21.538 -0.037 (0) - CaH[14C][18O]O2+ 3.159e-022 2.898e-022 -21.500 -21.538 -0.037 (0) - CaH[14C]O[18O]O+ 3.159e-022 2.898e-022 -21.500 -21.538 -0.037 (0) - Ca[14C]O2[18O] 5.196e-023 5.204e-023 -22.284 -22.284 0.001 (0) - H[14C][18O]O[18O]- 2.985e-023 2.731e-023 -22.525 -22.564 -0.039 (0) - H[14C]O[18O]2- 2.985e-023 2.731e-023 -22.525 -22.564 -0.039 (0) - H[14C][18O]2O- 2.985e-023 2.731e-023 -22.525 -22.564 -0.039 (0) - [14C]O2[18O]-2 2.665e-023 1.867e-023 -22.574 -22.729 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.408 -69.407 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.409 -72.408 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.85 -18.71 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.70 -23.21 -1.50 [14C][18O]2 - [14C]H4(g) -28.70 -31.56 -2.86 [14C]H4 - [14C]O2(g) -16.34 -17.81 -1.47 [14C]O2 - [14C]O[18O](g) -18.72 -20.51 -1.79 [14C]O[18O] - [18O]2(g) -70.12 -72.41 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.87 -14.71 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.01 -9.31 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.80 -6.61 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.70 -12.01 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.90 -16.76 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.54 -12.69 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.12 -67.01 -2.89 O2 - O[18O](g) -66.82 -69.71 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 87. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 86. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.0000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 7.25e-019 7.25e-019 1.45e-015 - Ca[14C]O2[18O](s) 4.46e-021 4.46e-021 8.92e-018 - Ca[14C]O[18O]2(s) 9.16e-024 9.16e-024 1.83e-020 - Ca[14C][18O]3(s) 6.27e-027 5.27e-027 1.25e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9851 permil - R(13C) 1.11644e-002 -1.4145 permil - R(14C) 1.46437e-015 0.12453 pmc - R(18O) H2O(l) 1.99520e-003 -4.9866 permil - R(18O) OH- 1.92123e-003 -41.874 permil - R(18O) H3O+ 2.04134e-003 18.021 permil - R(13C) CO2(aq) 1.10845e-002 -8.561 permil - R(14C) CO2(aq) 1.44347e-015 0.12276 pmc - R(18O) CO2(aq) 2.07917e-003 36.888 permil - R(18O) HCO3- 1.99520e-003 -4.9866 permil - R(13C) HCO3- 1.11809e-002 0.064424 permil - R(14C) HCO3- 1.46870e-015 0.1249 pmc - R(18O) CO3-2 1.99520e-003 -4.9866 permil - R(13C) CO3-2 1.11649e-002 -1.3708 permil - R(14C) CO3-2 1.46449e-015 0.12454 pmc - R(13C) CH4(aq) 1.10845e-002 -8.561 permil - R(14C) CH4(aq) 1.44347e-015 0.12276 pmc - R(18O) Calcite 2.05264e-003 23.66 permil - R(13C) Calcite 1.12031e-002 2.0452 permil - R(14C) Calcite 1.47452e-015 0.1254 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6857e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -8.8818e-013 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 8.552e-018 8.527e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.200 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.638e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.228e-017 - CH4 1.228e-017 1.230e-017 -16.911 -16.910 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.759e-013 - H2 1.880e-013 1.883e-013 -12.726 -12.725 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.932 -66.931 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.331 -69.330 0.001 (0) -[13C](-4) 1.361e-019 - [13C]H4 1.361e-019 1.364e-019 -18.866 -18.865 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.773e-032 - [14C]H4 1.773e-032 1.776e-032 -31.751 -31.751 0.001 (0) -[14C](4) 8.552e-018 - H[14C]O3- 6.908e-018 6.320e-018 -17.161 -17.199 -0.039 (0) - [14C]O2 1.437e-018 1.440e-018 -17.842 -17.842 0.001 (0) - CaH[14C]O3+ 1.459e-019 1.338e-019 -18.836 -18.874 -0.037 (0) - H[14C][18O]O2- 1.378e-020 1.261e-020 -19.861 -19.899 -0.039 (0) - H[14C]O[18O]O- 1.378e-020 1.261e-020 -19.861 -19.899 -0.039 (0) - H[14C]O2[18O]- 1.378e-020 1.261e-020 -19.861 -19.899 -0.039 (0) - Ca[14C]O3 7.997e-021 8.010e-021 -20.097 -20.096 0.001 (0) - [14C]O[18O] 5.977e-021 5.987e-021 -20.224 -20.223 0.001 (0) - [14C]O3-2 4.102e-021 2.874e-021 -20.387 -20.542 -0.155 (0) - CaH[14C]O2[18O]+ 2.910e-022 2.670e-022 -21.536 -21.574 -0.037 (0) - CaH[14C][18O]O2+ 2.910e-022 2.670e-022 -21.536 -21.574 -0.037 (0) - CaH[14C]O[18O]O+ 2.910e-022 2.670e-022 -21.536 -21.574 -0.037 (0) - Ca[14C]O2[18O] 4.787e-023 4.794e-023 -22.320 -22.319 0.001 (0) - H[14C]O[18O]2- 2.750e-023 2.516e-023 -22.561 -22.599 -0.039 (0) - H[14C][18O]2O- 2.750e-023 2.516e-023 -22.561 -22.599 -0.039 (0) - H[14C][18O]O[18O]- 2.750e-023 2.516e-023 -22.561 -22.599 -0.039 (0) - [14C]O2[18O]-2 2.455e-023 1.720e-023 -22.610 -22.764 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.331 -69.330 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.332 -72.331 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.01 -18.87 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.74 -23.24 -1.50 [14C][18O]2 - [14C]H4(g) -28.89 -31.75 -2.86 [14C]H4 - [14C]O2(g) -16.37 -17.84 -1.47 [14C]O2 - [14C]O[18O](g) -18.75 -20.54 -1.79 [14C]O[18O] - [18O]2(g) -70.04 -72.33 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.90 -14.75 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.05 -9.35 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.84 -6.65 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.74 -12.05 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.05 -16.91 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.58 -12.73 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.04 -66.93 -2.89 O2 - O[18O](g) -66.74 -69.63 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 88. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 87. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.0500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 6.68e-019 6.68e-019 1.34e-015 - Ca[14C]O2[18O](s) 4.11e-021 4.11e-021 8.22e-018 - Ca[14C]O[18O]2(s) 8.44e-024 8.44e-024 1.69e-020 - Ca[14C][18O]3(s) 5.77e-027 4.77e-027 1.15e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.985 permil - R(13C) 1.11644e-002 -1.4124 permil - R(14C) 1.34902e-015 0.11472 pmc - R(18O) H2O(l) 1.99520e-003 -4.9865 permil - R(18O) OH- 1.92123e-003 -41.874 permil - R(18O) H3O+ 2.04134e-003 18.021 permil - R(13C) CO2(aq) 1.10845e-002 -8.5589 permil - R(14C) CO2(aq) 1.32977e-015 0.11309 pmc - R(18O) CO2(aq) 2.07917e-003 36.888 permil - R(18O) HCO3- 1.99520e-003 -4.9865 permil - R(13C) HCO3- 1.11809e-002 0.066516 permil - R(14C) HCO3- 1.35301e-015 0.11506 pmc - R(18O) CO3-2 1.99520e-003 -4.9865 permil - R(13C) CO3-2 1.11649e-002 -1.3687 permil - R(14C) CO3-2 1.34913e-015 0.11473 pmc - R(13C) CH4(aq) 1.10845e-002 -8.5589 permil - R(14C) CH4(aq) 1.32977e-015 0.11309 pmc - R(18O) Calcite 2.05264e-003 23.66 permil - R(13C) Calcite 1.12031e-002 2.0473 permil - R(14C) Calcite 1.35837e-015 0.11552 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6437e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 9.3259e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.7542e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 7.878e-018 7.855e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.179 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.638e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 8.342e-018 - CH4 8.342e-018 8.356e-018 -17.079 -17.078 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.413e-013 - H2 1.706e-013 1.709e-013 -12.768 -12.767 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.848 -66.847 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.247 -69.246 0.001 (0) -[13C](-4) 9.247e-020 - [13C]H4 9.247e-020 9.262e-020 -19.034 -19.033 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.109e-032 - [14C]H4 1.109e-032 1.111e-032 -31.955 -31.954 0.001 (0) -[14C](4) 7.878e-018 - H[14C]O3- 6.364e-018 5.822e-018 -17.196 -17.235 -0.039 (0) - [14C]O2 1.324e-018 1.326e-018 -17.878 -17.877 0.001 (0) - CaH[14C]O3+ 1.344e-019 1.233e-019 -18.872 -18.909 -0.037 (0) - H[14C][18O]O2- 1.270e-020 1.162e-020 -19.896 -19.935 -0.039 (0) - H[14C]O[18O]O- 1.270e-020 1.162e-020 -19.896 -19.935 -0.039 (0) - H[14C]O2[18O]- 1.270e-020 1.162e-020 -19.896 -19.935 -0.039 (0) - Ca[14C]O3 7.367e-021 7.379e-021 -20.133 -20.132 0.001 (0) - [14C]O[18O] 5.506e-021 5.515e-021 -20.259 -20.258 0.001 (0) - [14C]O3-2 3.779e-021 2.647e-021 -20.423 -20.577 -0.155 (0) - CaH[14C]O2[18O]+ 2.681e-022 2.460e-022 -21.572 -21.609 -0.037 (0) - CaH[14C][18O]O2+ 2.681e-022 2.460e-022 -21.572 -21.609 -0.037 (0) - CaH[14C]O[18O]O+ 2.681e-022 2.460e-022 -21.572 -21.609 -0.037 (0) - Ca[14C]O2[18O] 4.410e-023 4.417e-023 -22.356 -22.355 0.001 (0) - H[14C][18O]2O- 2.533e-023 2.318e-023 -22.596 -22.635 -0.039 (0) - H[14C][18O]O[18O]- 2.533e-023 2.318e-023 -22.596 -22.635 -0.039 (0) - H[14C]O[18O]2- 2.533e-023 2.318e-023 -22.596 -22.635 -0.039 (0) - [14C]O2[18O]-2 2.262e-023 1.585e-023 -22.646 -22.800 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.247 -69.246 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.248 -72.247 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.17 -19.03 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.77 -23.28 -1.50 [14C][18O]2 - [14C]H4(g) -29.09 -31.95 -2.86 [14C]H4 - [14C]O2(g) -16.41 -17.88 -1.47 [14C]O2 - [14C]O[18O](g) -18.79 -20.58 -1.79 [14C]O[18O] - [18O]2(g) -69.96 -72.25 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.94 -14.78 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.09 -9.38 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.87 -6.68 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.77 -12.08 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.22 -17.08 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.62 -12.77 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.95 -66.85 -2.89 O2 - O[18O](g) -66.65 -69.55 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 89. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 88. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.1000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 6.15e-019 6.15e-019 1.23e-015 - Ca[14C]O2[18O](s) 3.79e-021 3.79e-021 7.57e-018 - Ca[14C]O[18O]2(s) 7.77e-024 7.77e-024 1.55e-020 - Ca[14C][18O]3(s) 5.32e-027 4.32e-027 1.06e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9848 permil - R(13C) 1.11644e-002 -1.4105 permil - R(14C) 1.24276e-015 0.10569 pmc - R(18O) H2O(l) 1.99520e-003 -4.9864 permil - R(18O) OH- 1.92123e-003 -41.874 permil - R(18O) H3O+ 2.04134e-003 18.022 permil - R(13C) CO2(aq) 1.10845e-002 -8.557 permil - R(14C) CO2(aq) 1.22502e-015 0.10418 pmc - R(18O) CO2(aq) 2.07917e-003 36.888 permil - R(18O) HCO3- 1.99520e-003 -4.9864 permil - R(13C) HCO3- 1.11810e-002 0.068444 permil - R(14C) HCO3- 1.24643e-015 0.106 pmc - R(18O) CO3-2 1.99520e-003 -4.9864 permil - R(13C) CO3-2 1.11649e-002 -1.3667 permil - R(14C) CO3-2 1.24285e-015 0.10569 pmc - R(13C) CH4(aq) 1.10845e-002 -8.557 permil - R(14C) CH4(aq) 1.22502e-015 0.10418 pmc - R(18O) Calcite 2.05264e-003 23.66 permil - R(13C) Calcite 1.12031e-002 2.0492 permil - R(14C) Calcite 1.25137e-015 0.10642 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5926e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -7.9936e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.7764e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 7.257e-018 7.236e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.176 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.635e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 7.929e-018 - CH4 7.929e-018 7.942e-018 -17.101 -17.100 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.369e-013 - H2 1.685e-013 1.688e-013 -12.773 -12.773 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.837 -66.836 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.236 -69.235 0.001 (0) -[13C](-4) 8.788e-020 - [13C]H4 8.788e-020 8.803e-020 -19.056 -19.055 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 9.713e-033 - [14C]H4 9.713e-033 9.729e-033 -32.013 -32.012 0.001 (0) -[14C](4) 7.257e-018 - H[14C]O3- 5.862e-018 5.363e-018 -17.232 -17.271 -0.039 (0) - [14C]O2 1.220e-018 1.222e-018 -17.914 -17.913 0.001 (0) - CaH[14C]O3+ 1.238e-019 1.136e-019 -18.907 -18.945 -0.037 (0) - H[14C][18O]O2- 1.170e-020 1.070e-020 -19.932 -19.971 -0.039 (0) - H[14C]O[18O]O- 1.170e-020 1.070e-020 -19.932 -19.971 -0.039 (0) - H[14C]O2[18O]- 1.170e-020 1.070e-020 -19.932 -19.971 -0.039 (0) - Ca[14C]O3 6.787e-021 6.798e-021 -20.168 -20.168 0.001 (0) - [14C]O[18O] 5.073e-021 5.081e-021 -20.295 -20.294 0.001 (0) - [14C]O3-2 3.481e-021 2.439e-021 -20.458 -20.613 -0.155 (0) - CaH[14C]O2[18O]+ 2.470e-022 2.266e-022 -21.607 -21.645 -0.037 (0) - CaH[14C][18O]O2+ 2.470e-022 2.266e-022 -21.607 -21.645 -0.037 (0) - CaH[14C]O[18O]O+ 2.470e-022 2.266e-022 -21.607 -21.645 -0.037 (0) - Ca[14C]O2[18O] 4.062e-023 4.069e-023 -22.391 -22.391 0.001 (0) - H[14C][18O]O[18O]- 2.334e-023 2.135e-023 -22.632 -22.671 -0.039 (0) - H[14C]O[18O]2- 2.334e-023 2.135e-023 -22.632 -22.671 -0.039 (0) - H[14C][18O]2O- 2.334e-023 2.135e-023 -22.632 -22.671 -0.039 (0) - [14C]O2[18O]-2 2.084e-023 1.460e-023 -22.681 -22.836 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.236 -69.235 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.237 -72.236 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.20 -19.06 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.81 -23.31 -1.50 [14C][18O]2 - [14C]H4(g) -29.15 -32.01 -2.86 [14C]H4 - [14C]O2(g) -16.44 -17.91 -1.47 [14C]O2 - [14C]O[18O](g) -18.83 -20.61 -1.79 [14C]O[18O] - [18O]2(g) -69.95 -72.24 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.97 -14.82 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.12 -9.42 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.91 -6.72 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.81 -12.12 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.24 -17.10 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.62 -12.77 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.94 -66.84 -2.89 O2 - O[18O](g) -66.64 -69.54 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 90. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 89. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.1500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 5.67e-019 5.67e-019 1.13e-015 - Ca[14C]O2[18O](s) 3.49e-021 3.49e-021 6.98e-018 - Ca[14C]O[18O]2(s) 7.16e-024 7.16e-024 1.43e-020 - Ca[14C][18O]3(s) 4.90e-027 3.90e-027 9.80e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9847 permil - R(13C) 1.11645e-002 -1.4087 permil - R(14C) 1.14486e-015 0.097362 pmc - R(18O) H2O(l) 1.99520e-003 -4.9862 permil - R(18O) OH- 1.92123e-003 -41.874 permil - R(18O) H3O+ 2.04134e-003 18.022 permil - R(13C) CO2(aq) 1.10846e-002 -8.5552 permil - R(14C) CO2(aq) 1.12852e-015 0.095972 pmc - R(18O) CO2(aq) 2.07917e-003 36.888 permil - R(18O) HCO3- 1.99520e-003 -4.9862 permil - R(13C) HCO3- 1.11810e-002 0.07022 permil - R(14C) HCO3- 1.14824e-015 0.097649 pmc - R(18O) CO3-2 1.99520e-003 -4.9862 permil - R(13C) CO3-2 1.11649e-002 -1.365 permil - R(14C) CO3-2 1.14495e-015 0.097369 pmc - R(13C) CH4(aq) 1.10846e-002 -8.5552 permil - R(14C) CH4(aq) 1.12852e-015 0.095972 pmc - R(18O) Calcite 2.05264e-003 23.66 permil - R(13C) Calcite 1.12031e-002 2.051 permil - R(14C) Calcite 1.15280e-015 0.098036 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6726e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 5.107e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 6.686e-018 6.666e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.170 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.623e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 48 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 7.013e-018 - CH4 7.013e-018 7.025e-018 -17.154 -17.153 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.268e-013 - H2 1.634e-013 1.637e-013 -12.787 -12.786 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.810 -66.810 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.209 -69.209 0.001 (0) -[13C](-4) 7.774e-020 - [13C]H4 7.774e-020 7.787e-020 -19.109 -19.109 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 7.915e-033 - [14C]H4 7.915e-033 7.928e-033 -32.102 -32.101 0.001 (0) -[14C](4) 6.686e-018 - H[14C]O3- 5.401e-018 4.941e-018 -17.268 -17.306 -0.039 (0) - [14C]O2 1.124e-018 1.126e-018 -17.949 -17.949 0.001 (0) - CaH[14C]O3+ 1.140e-019 1.046e-019 -18.943 -18.980 -0.037 (0) - H[14C][18O]O2- 1.078e-020 9.858e-021 -19.968 -20.006 -0.039 (0) - H[14C]O[18O]O- 1.078e-020 9.858e-021 -19.968 -20.006 -0.039 (0) - H[14C]O2[18O]- 1.078e-020 9.858e-021 -19.968 -20.006 -0.039 (0) - Ca[14C]O3 6.252e-021 6.262e-021 -20.204 -20.203 0.001 (0) - [14C]O[18O] 4.673e-021 4.681e-021 -20.330 -20.330 0.001 (0) - [14C]O3-2 3.207e-021 2.247e-021 -20.494 -20.648 -0.155 (0) - CaH[14C]O2[18O]+ 2.275e-022 2.087e-022 -21.643 -21.680 -0.037 (0) - CaH[14C][18O]O2+ 2.275e-022 2.087e-022 -21.643 -21.680 -0.037 (0) - CaH[14C]O[18O]O+ 2.275e-022 2.087e-022 -21.643 -21.680 -0.037 (0) - Ca[14C]O2[18O] 3.742e-023 3.748e-023 -22.427 -22.426 0.001 (0) - H[14C]O[18O]2- 2.150e-023 1.967e-023 -22.668 -22.706 -0.039 (0) - H[14C][18O]2O- 2.150e-023 1.967e-023 -22.668 -22.706 -0.039 (0) - H[14C][18O]O[18O]- 2.150e-023 1.967e-023 -22.668 -22.706 -0.039 (0) - [14C]O2[18O]-2 1.920e-023 1.345e-023 -22.717 -22.871 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.209 -69.209 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.210 -72.210 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.25 -19.11 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.85 -23.35 -1.50 [14C][18O]2 - [14C]H4(g) -29.24 -32.10 -2.86 [14C]H4 - [14C]O2(g) -16.48 -17.95 -1.47 [14C]O2 - [14C]O[18O](g) -18.86 -20.65 -1.79 [14C]O[18O] - [18O]2(g) -69.92 -72.21 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.01 -14.85 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.16 -9.45 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.95 -6.75 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.84 -12.15 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.29 -17.15 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.64 -12.79 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.92 -66.81 -2.89 O2 - O[18O](g) -66.62 -69.51 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 91. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 90. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.2000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 5.22e-019 5.22e-019 1.04e-015 - Ca[14C]O2[18O](s) 3.21e-021 3.21e-021 6.43e-018 - Ca[14C]O[18O]2(s) 6.60e-024 6.60e-024 1.32e-020 - Ca[14C][18O]3(s) 4.51e-027 3.51e-027 9.03e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9846 permil - R(13C) 1.11645e-002 -1.4071 permil - R(14C) 1.05468e-015 0.089692 pmc - R(18O) H2O(l) 1.99520e-003 -4.9861 permil - R(18O) OH- 1.92124e-003 -41.874 permil - R(18O) H3O+ 2.04134e-003 18.022 permil - R(13C) CO2(aq) 1.10846e-002 -8.5536 permil - R(14C) CO2(aq) 1.03963e-015 0.088412 pmc - R(18O) CO2(aq) 2.07917e-003 36.888 permil - R(18O) HCO3- 1.99520e-003 -4.9861 permil - R(13C) HCO3- 1.11810e-002 0.071857 permil - R(14C) HCO3- 1.05779e-015 0.089957 pmc - R(18O) CO3-2 1.99520e-003 -4.9861 permil - R(13C) CO3-2 1.11650e-002 -1.3633 permil - R(14C) CO3-2 1.05476e-015 0.089699 pmc - R(13C) CH4(aq) 1.10846e-002 -8.5536 permil - R(14C) CH4(aq) 1.03963e-015 0.088412 pmc - R(18O) Calcite 2.05264e-003 23.66 permil - R(13C) Calcite 1.12031e-002 2.0527 permil - R(14C) Calcite 1.06199e-015 0.090314 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.4409e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7188e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -7.7716e-013 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.3323e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 6.159e-018 6.141e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.108 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.606e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 2.261e-018 - CH4 2.261e-018 2.264e-018 -17.646 -17.645 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.462e-013 - H2 1.231e-013 1.233e-013 -12.910 -12.909 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.564 -66.564 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.963 -68.963 0.001 (0) -[13C](-4) 2.506e-020 - [13C]H4 2.506e-020 2.510e-020 -19.601 -19.600 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.350e-033 - [14C]H4 2.350e-033 2.354e-033 -32.629 -32.628 0.001 (0) -[14C](4) 6.159e-018 - H[14C]O3- 4.975e-018 4.552e-018 -17.303 -17.342 -0.039 (0) - [14C]O2 1.035e-018 1.037e-018 -17.985 -17.984 0.001 (0) - CaH[14C]O3+ 1.051e-019 9.638e-020 -18.979 -19.016 -0.037 (0) - H[14C][18O]O2- 9.927e-021 9.082e-021 -20.003 -20.042 -0.039 (0) - H[14C]O[18O]O- 9.927e-021 9.082e-021 -20.003 -20.042 -0.039 (0) - H[14C]O2[18O]- 9.927e-021 9.082e-021 -20.003 -20.042 -0.039 (0) - Ca[14C]O3 5.759e-021 5.769e-021 -20.240 -20.239 0.001 (0) - [14C]O[18O] 4.305e-021 4.312e-021 -20.366 -20.365 0.001 (0) - [14C]O3-2 2.955e-021 2.070e-021 -20.530 -20.684 -0.155 (0) - CaH[14C]O2[18O]+ 2.096e-022 1.923e-022 -21.679 -21.716 -0.037 (0) - CaH[14C][18O]O2+ 2.096e-022 1.923e-022 -21.679 -21.716 -0.037 (0) - CaH[14C]O[18O]O+ 2.096e-022 1.923e-022 -21.679 -21.716 -0.037 (0) - Ca[14C]O2[18O] 3.447e-023 3.453e-023 -22.463 -22.462 0.001 (0) - H[14C][18O]2O- 1.981e-023 1.812e-023 -22.703 -22.742 -0.039 (0) - H[14C][18O]O[18O]- 1.981e-023 1.812e-023 -22.703 -22.742 -0.039 (0) - H[14C]O[18O]2- 1.981e-023 1.812e-023 -22.703 -22.742 -0.039 (0) - [14C]O2[18O]-2 1.768e-023 1.239e-023 -22.752 -22.907 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.963 -68.963 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.965 -71.964 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.74 -19.60 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.88 -23.38 -1.50 [14C][18O]2 - [14C]H4(g) -29.77 -32.63 -2.86 [14C]H4 - [14C]O2(g) -16.52 -17.98 -1.47 [14C]O2 - [14C]O[18O](g) -18.90 -20.68 -1.79 [14C]O[18O] - [18O]2(g) -69.67 -71.96 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.04 -14.89 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.19 -9.49 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.98 -6.79 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.88 -12.19 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.79 -17.65 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.76 -12.91 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.67 -66.56 -2.89 O2 - O[18O](g) -66.37 -69.26 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 92. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 91. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.2500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 4.81e-019 4.81e-019 9.62e-016 - Ca[14C]O2[18O](s) 2.96e-021 2.96e-021 5.92e-018 - Ca[14C]O[18O]2(s) 6.08e-024 6.08e-024 1.22e-020 - Ca[14C][18O]3(s) 4.16e-027 3.16e-027 8.32e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9844 permil - R(13C) 1.11645e-002 -1.4056 permil - R(14C) 9.71599e-016 0.082627 pmc - R(18O) H2O(l) 1.99520e-003 -4.986 permil - R(18O) OH- 1.92124e-003 -41.873 permil - R(18O) H3O+ 2.04134e-003 18.022 permil - R(13C) CO2(aq) 1.10846e-002 -8.5521 permil - R(14C) CO2(aq) 9.57732e-016 0.081448 pmc - R(18O) CO2(aq) 2.07917e-003 36.888 permil - R(18O) HCO3- 1.99520e-003 -4.986 permil - R(13C) HCO3- 1.11810e-002 0.073366 permil - R(14C) HCO3- 9.74469e-016 0.082871 pmc - R(18O) CO3-2 1.99520e-003 -4.986 permil - R(13C) CO3-2 1.11650e-002 -1.3618 permil - R(14C) CO3-2 9.71674e-016 0.082633 pmc - R(13C) CH4(aq) 1.10846e-002 -8.5521 permil - R(14C) CH4(aq) 9.57732e-016 0.081448 pmc - R(18O) Calcite 2.05264e-003 23.661 permil - R(13C) Calcite 1.12032e-002 2.0542 permil - R(14C) Calcite 9.78333e-016 0.0832 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5282e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.4211e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 9.992e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 5.674e-018 5.657e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.125 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.589e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 3.077e-018 - CH4 3.077e-018 3.082e-018 -17.512 -17.511 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.659e-013 - H2 1.330e-013 1.332e-013 -12.876 -12.876 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.631 -66.631 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.030 -69.030 0.001 (0) -[13C](-4) 3.410e-020 - [13C]H4 3.410e-020 3.416e-020 -19.467 -19.466 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.947e-033 - [14C]H4 2.947e-033 2.952e-033 -32.531 -32.530 0.001 (0) -[14C](4) 5.674e-018 - H[14C]O3- 4.583e-018 4.193e-018 -17.339 -17.377 -0.039 (0) - [14C]O2 9.537e-019 9.553e-019 -18.021 -18.020 0.001 (0) - CaH[14C]O3+ 9.679e-020 8.878e-020 -19.014 -19.052 -0.037 (0) - H[14C][18O]O2- 9.145e-021 8.366e-021 -20.039 -20.077 -0.039 (0) - H[14C]O[18O]O- 9.145e-021 8.366e-021 -20.039 -20.077 -0.039 (0) - H[14C]O2[18O]- 9.145e-021 8.366e-021 -20.039 -20.077 -0.039 (0) - Ca[14C]O3 5.306e-021 5.315e-021 -20.275 -20.275 0.001 (0) - [14C]O[18O] 3.966e-021 3.972e-021 -20.402 -20.401 0.001 (0) - [14C]O3-2 2.722e-021 1.907e-021 -20.565 -20.720 -0.155 (0) - CaH[14C]O2[18O]+ 1.931e-022 1.771e-022 -21.714 -21.752 -0.037 (0) - CaH[14C][18O]O2+ 1.931e-022 1.771e-022 -21.714 -21.752 -0.037 (0) - CaH[14C]O[18O]O+ 1.931e-022 1.771e-022 -21.714 -21.752 -0.037 (0) - Ca[14C]O2[18O] 3.176e-023 3.181e-023 -22.498 -22.497 0.001 (0) - H[14C][18O]O[18O]- 1.825e-023 1.669e-023 -22.739 -22.777 -0.039 (0) - H[14C]O[18O]2- 1.825e-023 1.669e-023 -22.739 -22.777 -0.039 (0) - H[14C][18O]2O- 1.825e-023 1.669e-023 -22.739 -22.777 -0.039 (0) - [14C]O2[18O]-2 1.629e-023 1.141e-023 -22.788 -22.943 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.030 -69.030 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.031 -72.031 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.61 -19.47 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.92 -23.42 -1.50 [14C][18O]2 - [14C]H4(g) -29.67 -32.53 -2.86 [14C]H4 - [14C]O2(g) -16.55 -18.02 -1.47 [14C]O2 - [14C]O[18O](g) -18.93 -20.72 -1.79 [14C]O[18O] - [18O]2(g) -69.74 -72.03 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.08 -14.93 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.23 -9.53 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.02 -6.83 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.92 -12.23 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.65 -17.51 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.73 -12.88 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.74 -66.63 -2.89 O2 - O[18O](g) -66.44 -69.33 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 93. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 92. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.3000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 4.43e-019 4.43e-019 8.86e-016 - Ca[14C]O2[18O](s) 2.73e-021 2.73e-021 5.45e-018 - Ca[14C]O[18O]2(s) 5.60e-024 5.60e-024 1.12e-020 - Ca[14C][18O]3(s) 3.83e-027 2.83e-027 7.66e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9843 permil - R(13C) 1.11645e-002 -1.4042 permil - R(14C) 8.95064e-016 0.076118 pmc - R(18O) H2O(l) 1.99520e-003 -4.9858 permil - R(18O) OH- 1.92124e-003 -41.873 permil - R(18O) H3O+ 2.04134e-003 18.022 permil - R(13C) CO2(aq) 1.10846e-002 -8.5507 permil - R(14C) CO2(aq) 8.82290e-016 0.075032 pmc - R(18O) CO2(aq) 2.07917e-003 36.888 permil - R(18O) HCO3- 1.99520e-003 -4.9858 permil - R(13C) HCO3- 1.11810e-002 0.074756 permil - R(14C) HCO3- 8.97708e-016 0.076343 pmc - R(18O) CO3-2 1.99520e-003 -4.9858 permil - R(13C) CO3-2 1.11650e-002 -1.3604 permil - R(14C) CO3-2 8.95133e-016 0.076124 pmc - R(13C) CH4(aq) 1.10846e-002 -8.5507 permil - R(14C) CH4(aq) 8.82290e-016 0.075032 pmc - R(18O) Calcite 2.05264e-003 23.661 permil - R(13C) Calcite 1.12032e-002 2.0556 permil - R(14C) Calcite 9.01268e-016 0.076646 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6671e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.4433e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 8.4377e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 5.227e-018 5.212e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.130 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.568e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 3.404e-018 - CH4 3.404e-018 3.409e-018 -17.468 -17.467 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.727e-013 - H2 1.364e-013 1.366e-013 -12.865 -12.865 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.653 -66.653 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.052 -69.052 0.001 (0) -[13C](-4) 3.773e-020 - [13C]H4 3.773e-020 3.779e-020 -19.423 -19.423 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.003e-033 - [14C]H4 3.003e-033 3.008e-033 -32.522 -32.522 0.001 (0) -[14C](4) 5.227e-018 - H[14C]O3- 4.222e-018 3.863e-018 -17.374 -17.413 -0.039 (0) - [14C]O2 8.786e-019 8.800e-019 -18.056 -18.056 0.001 (0) - CaH[14C]O3+ 8.916e-020 8.179e-020 -19.050 -19.087 -0.037 (0) - H[14C][18O]O2- 8.424e-021 7.707e-021 -20.074 -20.113 -0.039 (0) - H[14C]O[18O]O- 8.424e-021 7.707e-021 -20.074 -20.113 -0.039 (0) - H[14C]O2[18O]- 8.424e-021 7.707e-021 -20.074 -20.113 -0.039 (0) - Ca[14C]O3 4.888e-021 4.896e-021 -20.311 -20.310 0.001 (0) - [14C]O[18O] 3.653e-021 3.659e-021 -20.437 -20.437 0.001 (0) - [14C]O3-2 2.507e-021 1.757e-021 -20.601 -20.755 -0.155 (0) - CaH[14C]O2[18O]+ 1.779e-022 1.632e-022 -21.750 -21.787 -0.037 (0) - CaH[14C][18O]O2+ 1.779e-022 1.632e-022 -21.750 -21.787 -0.037 (0) - CaH[14C]O[18O]O+ 1.779e-022 1.632e-022 -21.750 -21.787 -0.037 (0) - Ca[14C]O2[18O] 2.926e-023 2.930e-023 -22.534 -22.533 0.001 (0) - H[14C]O[18O]2- 1.681e-023 1.538e-023 -22.774 -22.813 -0.039 (0) - H[14C][18O]2O- 1.681e-023 1.538e-023 -22.774 -22.813 -0.039 (0) - H[14C][18O]O[18O]- 1.681e-023 1.538e-023 -22.774 -22.813 -0.039 (0) - [14C]O2[18O]-2 1.501e-023 1.051e-023 -22.824 -22.978 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.052 -69.052 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.053 -72.053 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.56 -19.42 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.95 -23.46 -1.50 [14C][18O]2 - [14C]H4(g) -29.66 -32.52 -2.86 [14C]H4 - [14C]O2(g) -16.59 -18.06 -1.47 [14C]O2 - [14C]O[18O](g) -18.97 -20.76 -1.79 [14C]O[18O] - [18O]2(g) -69.76 -72.05 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.12 -14.96 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.26 -9.56 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.05 -6.86 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.95 -12.26 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.61 -17.47 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.71 -12.86 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.76 -66.65 -2.89 O2 - O[18O](g) -66.46 -69.35 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 94. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 93. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.3500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 4.08e-019 4.08e-019 8.16e-016 - Ca[14C]O2[18O](s) 2.51e-021 2.51e-021 5.03e-018 - Ca[14C]O[18O]2(s) 5.16e-024 5.16e-024 1.03e-020 - Ca[14C][18O]3(s) 3.53e-027 2.53e-027 7.06e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9842 permil - R(13C) 1.11645e-002 -1.4029 permil - R(14C) 8.24558e-016 0.070122 pmc - R(18O) H2O(l) 1.99520e-003 -4.9857 permil - R(18O) OH- 1.92124e-003 -41.873 permil - R(18O) H3O+ 2.04134e-003 18.022 permil - R(13C) CO2(aq) 1.10846e-002 -8.5495 permil - R(14C) CO2(aq) 8.12790e-016 0.069121 pmc - R(18O) CO2(aq) 2.07917e-003 36.889 permil - R(18O) HCO3- 1.99520e-003 -4.9857 permil - R(13C) HCO3- 1.11811e-002 0.076037 permil - R(14C) HCO3- 8.26993e-016 0.070329 pmc - R(18O) CO3-2 1.99520e-003 -4.9857 permil - R(13C) CO3-2 1.11650e-002 -1.3592 permil - R(14C) CO3-2 8.24621e-016 0.070128 pmc - R(13C) CH4(aq) 1.10846e-002 -8.5495 permil - R(14C) CH4(aq) 8.12790e-016 0.069121 pmc - R(18O) Calcite 2.05264e-003 23.661 permil - R(13C) Calcite 1.12032e-002 2.0568 permil - R(14C) Calcite 8.30273e-016 0.070608 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.9936e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6557e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 9.3259e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.7542e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 4.815e-018 4.801e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.140 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.583e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 4.027e-018 - CH4 4.027e-018 4.034e-018 -17.395 -17.394 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.845e-013 - H2 1.422e-013 1.425e-013 -12.847 -12.846 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.690 -66.689 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.089 -69.088 0.001 (0) -[13C](-4) 4.464e-020 - [13C]H4 4.464e-020 4.472e-020 -19.350 -19.350 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.273e-033 - [14C]H4 3.273e-033 3.279e-033 -32.485 -32.484 0.001 (0) -[14C](4) 4.815e-018 - H[14C]O3- 3.890e-018 3.559e-018 -17.410 -17.449 -0.039 (0) - [14C]O2 8.094e-019 8.107e-019 -18.092 -18.091 0.001 (0) - CaH[14C]O3+ 8.214e-020 7.535e-020 -19.085 -19.123 -0.037 (0) - H[14C][18O]O2- 7.761e-021 7.100e-021 -20.110 -20.149 -0.039 (0) - H[14C]O[18O]O- 7.761e-021 7.100e-021 -20.110 -20.149 -0.039 (0) - H[14C]O2[18O]- 7.761e-021 7.100e-021 -20.110 -20.149 -0.039 (0) - Ca[14C]O3 4.503e-021 4.510e-021 -20.347 -20.346 0.001 (0) - [14C]O[18O] 3.366e-021 3.371e-021 -20.473 -20.472 0.001 (0) - [14C]O3-2 2.310e-021 1.618e-021 -20.636 -20.791 -0.155 (0) - CaH[14C]O2[18O]+ 1.639e-022 1.503e-022 -21.785 -21.823 -0.037 (0) - CaH[14C][18O]O2+ 1.639e-022 1.503e-022 -21.785 -21.823 -0.037 (0) - CaH[14C]O[18O]O+ 1.639e-022 1.503e-022 -21.785 -21.823 -0.037 (0) - Ca[14C]O2[18O] 2.695e-023 2.700e-023 -22.569 -22.569 0.001 (0) - H[14C][18O]2O- 1.548e-023 1.417e-023 -22.810 -22.849 -0.039 (0) - H[14C][18O]O[18O]- 1.548e-023 1.417e-023 -22.810 -22.849 -0.039 (0) - H[14C]O[18O]2- 1.548e-023 1.417e-023 -22.810 -22.849 -0.039 (0) - [14C]O2[18O]-2 1.383e-023 9.686e-024 -22.859 -23.014 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.089 -69.088 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.090 -72.089 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.49 -19.35 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.99 -23.49 -1.50 [14C][18O]2 - [14C]H4(g) -29.62 -32.48 -2.86 [14C]H4 - [14C]O2(g) -16.62 -18.09 -1.47 [14C]O2 - [14C]O[18O](g) -19.00 -20.79 -1.79 [14C]O[18O] - [18O]2(g) -69.80 -72.09 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.15 -15.00 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.30 -9.60 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.09 -6.90 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.99 -12.30 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.53 -17.39 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.70 -12.85 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.80 -66.69 -2.89 O2 - O[18O](g) -66.50 -69.39 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 95. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 94. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.4000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 3.76e-019 3.76e-019 7.52e-016 - Ca[14C]O2[18O](s) 2.31e-021 2.31e-021 4.63e-018 - Ca[14C]O[18O]2(s) 4.75e-024 4.75e-024 9.50e-021 - Ca[14C][18O]3(s) 3.25e-027 2.25e-027 6.50e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.984 permil - R(13C) 1.11645e-002 -1.4017 permil - R(14C) 7.59606e-016 0.064598 pmc - R(18O) H2O(l) 1.99520e-003 -4.9855 permil - R(18O) OH- 1.92124e-003 -41.873 permil - R(18O) H3O+ 2.04134e-003 18.022 permil - R(13C) CO2(aq) 1.10846e-002 -8.5483 permil - R(14C) CO2(aq) 7.48764e-016 0.063677 pmc - R(18O) CO2(aq) 2.07917e-003 36.889 permil - R(18O) HCO3- 1.99520e-003 -4.9855 permil - R(13C) HCO3- 1.11811e-002 0.077217 permil - R(14C) HCO3- 7.61849e-016 0.064789 pmc - R(18O) CO3-2 1.99520e-003 -4.9855 permil - R(13C) CO3-2 1.11650e-002 -1.358 permil - R(14C) CO3-2 7.59664e-016 0.064603 pmc - R(13C) CH4(aq) 1.10846e-002 -8.5483 permil - R(14C) CH4(aq) 7.48764e-016 0.063677 pmc - R(18O) Calcite 2.05264e-003 23.661 permil - R(13C) Calcite 1.12032e-002 2.058 permil - R(14C) Calcite 7.64870e-016 0.065046 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.4409e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7565e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.1316e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 4.436e-018 4.423e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.173 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.530e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 7.437e-018 - CH4 7.437e-018 7.449e-018 -17.129 -17.128 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.316e-013 - H2 1.658e-013 1.661e-013 -12.780 -12.780 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.823 -66.822 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.222 -69.221 0.001 (0) -[13C](-4) 8.243e-020 - [13C]H4 8.243e-020 8.257e-020 -19.084 -19.083 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 5.568e-033 - [14C]H4 5.568e-033 5.577e-033 -32.254 -32.254 0.001 (0) -[14C](4) 4.436e-018 - H[14C]O3- 3.583e-018 3.278e-018 -17.446 -17.484 -0.039 (0) - [14C]O2 7.456e-019 7.468e-019 -18.127 -18.127 0.001 (0) - CaH[14C]O3+ 7.567e-020 6.941e-020 -19.121 -19.159 -0.037 (0) - H[14C][18O]O2- 7.149e-021 6.541e-021 -20.146 -20.184 -0.039 (0) - H[14C]O[18O]O- 7.149e-021 6.541e-021 -20.146 -20.184 -0.039 (0) - H[14C]O2[18O]- 7.149e-021 6.541e-021 -20.146 -20.184 -0.039 (0) - Ca[14C]O3 4.148e-021 4.155e-021 -20.382 -20.381 0.001 (0) - [14C]O[18O] 3.100e-021 3.106e-021 -20.509 -20.508 0.001 (0) - [14C]O3-2 2.128e-021 1.491e-021 -20.672 -20.827 -0.155 (0) - CaH[14C]O2[18O]+ 1.510e-022 1.385e-022 -21.821 -21.859 -0.037 (0) - CaH[14C][18O]O2+ 1.510e-022 1.385e-022 -21.821 -21.859 -0.037 (0) - CaH[14C]O[18O]O+ 1.510e-022 1.385e-022 -21.821 -21.859 -0.037 (0) - Ca[14C]O2[18O] 2.483e-023 2.487e-023 -22.605 -22.604 0.001 (0) - H[14C][18O]O[18O]- 1.426e-023 1.305e-023 -22.846 -22.884 -0.039 (0) - H[14C]O[18O]2- 1.426e-023 1.305e-023 -22.846 -22.884 -0.039 (0) - H[14C][18O]2O- 1.426e-023 1.305e-023 -22.846 -22.884 -0.039 (0) - [14C]O2[18O]-2 1.274e-023 8.923e-024 -22.895 -23.049 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.222 -69.221 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.223 -72.222 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.22 -19.08 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -22.02 -23.53 -1.50 [14C][18O]2 - [14C]H4(g) -29.39 -32.25 -2.86 [14C]H4 - [14C]O2(g) -16.66 -18.13 -1.47 [14C]O2 - [14C]O[18O](g) -19.04 -20.83 -1.79 [14C]O[18O] - [18O]2(g) -69.93 -72.22 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.19 -15.03 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.33 -9.63 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.12 -6.93 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.02 -12.33 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.27 -17.13 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.63 -12.78 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.93 -66.82 -2.89 O2 - O[18O](g) -66.63 -69.52 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 96. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 95. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.4500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 3.46e-019 3.46e-019 6.93e-016 - Ca[14C]O2[18O](s) 2.13e-021 2.13e-021 4.26e-018 - Ca[14C]O[18O]2(s) 4.38e-024 4.38e-024 8.75e-021 - Ca[14C][18O]3(s) 2.99e-027 1.99e-027 5.99e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9839 permil - R(13C) 1.11645e-002 -1.4007 permil - R(14C) 6.99770e-016 0.05951 pmc - R(18O) H2O(l) 1.99520e-003 -4.9854 permil - R(18O) OH- 1.92124e-003 -41.873 permil - R(18O) H3O+ 2.04134e-003 18.023 permil - R(13C) CO2(aq) 1.10846e-002 -8.5472 permil - R(14C) CO2(aq) 6.89782e-016 0.058661 pmc - R(18O) CO2(aq) 2.07917e-003 36.889 permil - R(18O) HCO3- 1.99520e-003 -4.9854 permil - R(13C) HCO3- 1.11811e-002 0.078305 permil - R(14C) HCO3- 7.01837e-016 0.059686 pmc - R(18O) CO3-2 1.99520e-003 -4.9854 permil - R(13C) CO3-2 1.11650e-002 -1.3569 permil - R(14C) CO3-2 6.99824e-016 0.059515 pmc - R(13C) CH4(aq) 1.10846e-002 -8.5472 permil - R(14C) CH4(aq) 6.89782e-016 0.058661 pmc - R(18O) Calcite 2.05265e-003 23.661 permil - R(13C) Calcite 1.12032e-002 2.0591 permil - R(14C) Calcite 7.04620e-016 0.059922 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 2.2204e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6153e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-013 0 -Alpha 14C CH4(aq)/CO2(aq) 1 4.2188e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 4.087e-018 4.075e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.207 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.534e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.383e-017 - CH4 1.383e-017 1.385e-017 -16.859 -16.859 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.872e-013 - H2 1.936e-013 1.939e-013 -12.713 -12.712 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.958 -66.957 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.357 -69.356 0.001 (0) -[13C](-4) 1.533e-019 - [13C]H4 1.533e-019 1.535e-019 -18.815 -18.814 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 9.538e-033 - [14C]H4 9.538e-033 9.554e-033 -32.021 -32.020 0.001 (0) -[14C](4) 4.087e-018 - H[14C]O3- 3.301e-018 3.020e-018 -17.481 -17.520 -0.039 (0) - [14C]O2 6.869e-019 6.880e-019 -18.163 -18.162 0.001 (0) - CaH[14C]O3+ 6.971e-020 6.394e-020 -19.157 -19.194 -0.037 (0) - H[14C][18O]O2- 6.586e-021 6.026e-021 -20.181 -20.220 -0.039 (0) - H[14C]O[18O]O- 6.586e-021 6.026e-021 -20.181 -20.220 -0.039 (0) - H[14C]O2[18O]- 6.586e-021 6.026e-021 -20.181 -20.220 -0.039 (0) - Ca[14C]O3 3.821e-021 3.828e-021 -20.418 -20.417 0.001 (0) - [14C]O[18O] 2.856e-021 2.861e-021 -20.544 -20.543 0.001 (0) - [14C]O3-2 1.960e-021 1.373e-021 -20.708 -20.862 -0.155 (0) - CaH[14C]O2[18O]+ 1.391e-022 1.276e-022 -21.857 -21.894 -0.037 (0) - CaH[14C][18O]O2+ 1.391e-022 1.276e-022 -21.857 -21.894 -0.037 (0) - CaH[14C]O[18O]O+ 1.391e-022 1.276e-022 -21.857 -21.894 -0.037 (0) - Ca[14C]O2[18O] 2.287e-023 2.291e-023 -22.641 -22.640 0.001 (0) - H[14C]O[18O]2- 1.314e-023 1.202e-023 -22.881 -22.920 -0.039 (0) - H[14C][18O]2O- 1.314e-023 1.202e-023 -22.881 -22.920 -0.039 (0) - H[14C][18O]O[18O]- 1.314e-023 1.202e-023 -22.881 -22.920 -0.039 (0) - [14C]O2[18O]-2 1.173e-023 8.220e-024 -22.931 -23.085 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.357 -69.356 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.358 -72.357 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.95 -18.81 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -22.06 -23.56 -1.50 [14C][18O]2 - [14C]H4(g) -29.16 -32.02 -2.86 [14C]H4 - [14C]O2(g) -16.69 -18.16 -1.47 [14C]O2 - [14C]O[18O](g) -19.08 -20.86 -1.79 [14C]O[18O] - [18O]2(g) -70.07 -72.36 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.22 -15.07 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.37 -9.67 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.16 -6.97 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.06 -12.37 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.00 -16.86 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.56 -12.71 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.06 -66.96 -2.89 O2 - O[18O](g) -66.76 -69.66 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 97. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 96. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.5000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 3.19e-019 3.19e-019 6.38e-016 - Ca[14C]O2[18O](s) 1.96e-021 1.96e-021 3.93e-018 - Ca[14C]O[18O]2(s) 4.03e-024 4.03e-024 8.06e-021 - Ca[14C][18O]3(s) 2.76e-027 1.76e-027 5.52e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9837 permil - R(13C) 1.11646e-002 -1.3997 permil - R(14C) 6.44647e-016 0.054822 pmc - R(18O) H2O(l) 1.99520e-003 -4.9853 permil - R(18O) OH- 1.92124e-003 -41.873 permil - R(18O) H3O+ 2.04134e-003 18.023 permil - R(13C) CO2(aq) 1.10847e-002 -8.5462 permil - R(14C) CO2(aq) 6.35447e-016 0.05404 pmc - R(18O) CO2(aq) 2.07917e-003 36.889 permil - R(18O) HCO3- 1.99520e-003 -4.9853 permil - R(13C) HCO3- 1.11811e-002 0.079307 permil - R(14C) HCO3- 6.46551e-016 0.054984 pmc - R(18O) CO3-2 1.99520e-003 -4.9853 permil - R(13C) CO3-2 1.11650e-002 -1.3559 permil - R(14C) CO3-2 6.44697e-016 0.054826 pmc - R(13C) CH4(aq) 1.10847e-002 -8.5462 permil - R(14C) CH4(aq) 6.35447e-016 0.05404 pmc - R(18O) Calcite 2.05265e-003 23.661 permil - R(13C) Calcite 1.12032e-002 2.0601 permil - R(14C) Calcite 6.49115e-016 0.055202 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6922e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 3.9968e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.6431e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 3.765e-018 3.754e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.203 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.521e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.294e-017 - CH4 1.294e-017 1.296e-017 -16.888 -16.888 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.808e-013 - H2 1.904e-013 1.907e-013 -12.720 -12.720 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.943 -66.943 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.342 -69.342 0.001 (0) -[13C](-4) 1.434e-019 - [13C]H4 1.434e-019 1.436e-019 -18.844 -18.843 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 8.220e-033 - [14C]H4 8.220e-033 8.233e-033 -32.085 -32.084 0.001 (0) -[14C](4) 3.765e-018 - H[14C]O3- 3.041e-018 2.782e-018 -17.517 -17.556 -0.039 (0) - [14C]O2 6.328e-019 6.338e-019 -18.199 -18.198 0.001 (0) - CaH[14C]O3+ 6.422e-020 5.891e-020 -19.192 -19.230 -0.037 (0) - H[14C][18O]O2- 6.067e-021 5.551e-021 -20.217 -20.256 -0.039 (0) - H[14C]O[18O]O- 6.067e-021 5.551e-021 -20.217 -20.256 -0.039 (0) - H[14C]O2[18O]- 6.067e-021 5.551e-021 -20.217 -20.256 -0.039 (0) - Ca[14C]O3 3.520e-021 3.526e-021 -20.453 -20.453 0.001 (0) - [14C]O[18O] 2.631e-021 2.636e-021 -20.580 -20.579 0.001 (0) - [14C]O3-2 1.806e-021 1.265e-021 -20.743 -20.898 -0.155 (0) - CaH[14C]O2[18O]+ 1.281e-022 1.175e-022 -21.892 -21.930 -0.037 (0) - CaH[14C][18O]O2+ 1.281e-022 1.175e-022 -21.892 -21.930 -0.037 (0) - CaH[14C]O[18O]O+ 1.281e-022 1.175e-022 -21.892 -21.930 -0.037 (0) - Ca[14C]O2[18O] 2.107e-023 2.111e-023 -22.676 -22.676 0.001 (0) - H[14C][18O]2O- 1.211e-023 1.108e-023 -22.917 -22.956 -0.039 (0) - H[14C][18O]O[18O]- 1.211e-023 1.108e-023 -22.917 -22.956 -0.039 (0) - H[14C]O[18O]2- 1.211e-023 1.108e-023 -22.917 -22.956 -0.039 (0) - [14C]O2[18O]-2 1.081e-023 7.572e-024 -22.966 -23.121 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.342 -69.342 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.343 -72.343 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.98 -18.84 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -22.09 -23.60 -1.50 [14C][18O]2 - [14C]H4(g) -29.22 -32.08 -2.86 [14C]H4 - [14C]O2(g) -16.73 -18.20 -1.47 [14C]O2 - [14C]O[18O](g) -19.11 -20.90 -1.79 [14C]O[18O] - [18O]2(g) -70.05 -72.34 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.26 -15.10 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.41 -9.70 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.20 -7.00 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.09 -12.40 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.03 -16.89 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.57 -12.72 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.05 -66.94 -2.89 O2 - O[18O](g) -66.75 -69.64 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 98. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 97. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.5500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 2.94e-019 2.94e-019 5.88e-016 - Ca[14C]O2[18O](s) 1.81e-021 1.81e-021 3.62e-018 - Ca[14C]O[18O]2(s) 3.71e-024 3.71e-024 7.43e-021 - Ca[14C][18O]3(s) 2.54e-027 1.54e-027 5.08e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9836 permil - R(13C) 1.11646e-002 -1.3987 permil - R(14C) 5.93867e-016 0.050504 pmc - R(18O) H2O(l) 1.99520e-003 -4.9851 permil - R(18O) OH- 1.92124e-003 -41.873 permil - R(18O) H3O+ 2.04134e-003 18.023 permil - R(13C) CO2(aq) 1.10847e-002 -8.5453 permil - R(14C) CO2(aq) 5.85391e-016 0.049783 pmc - R(18O) CO2(aq) 2.07917e-003 36.889 permil - R(18O) HCO3- 1.99520e-003 -4.9851 permil - R(13C) HCO3- 1.11811e-002 0.080231 permil - R(14C) HCO3- 5.95621e-016 0.050653 pmc - R(18O) CO3-2 1.99520e-003 -4.9851 permil - R(13C) CO3-2 1.11651e-002 -1.355 permil - R(14C) CO3-2 5.93913e-016 0.050508 pmc - R(13C) CH4(aq) 1.10847e-002 -8.5453 permil - R(14C) CH4(aq) 5.85391e-016 0.049783 pmc - R(18O) Calcite 2.05265e-003 23.661 permil - R(13C) Calcite 1.12032e-002 2.061 permil - R(14C) Calcite 5.97983e-016 0.050854 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6072e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 0 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -6.1062e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 3.468e-018 3.458e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.223 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.521e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.877e-017 - CH4 1.877e-017 1.880e-017 -16.727 -16.726 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.180e-013 - H2 2.090e-013 2.093e-013 -12.680 -12.679 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -67.024 -67.023 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.423 -69.422 0.001 (0) -[13C](-4) 2.081e-019 - [13C]H4 2.081e-019 2.084e-019 -18.682 -18.681 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.099e-032 - [14C]H4 1.099e-032 1.101e-032 -31.959 -31.958 0.001 (0) -[14C](4) 3.468e-018 - H[14C]O3- 2.801e-018 2.563e-018 -17.553 -17.591 -0.039 (0) - [14C]O2 5.829e-019 5.839e-019 -18.234 -18.234 0.001 (0) - CaH[14C]O3+ 5.916e-020 5.427e-020 -19.228 -19.265 -0.037 (0) - H[14C][18O]O2- 5.589e-021 5.114e-021 -20.253 -20.291 -0.039 (0) - H[14C]O[18O]O- 5.589e-021 5.114e-021 -20.253 -20.291 -0.039 (0) - H[14C]O2[18O]- 5.589e-021 5.114e-021 -20.253 -20.291 -0.039 (0) - Ca[14C]O3 3.243e-021 3.248e-021 -20.489 -20.488 0.001 (0) - [14C]O[18O] 2.424e-021 2.428e-021 -20.615 -20.615 0.001 (0) - [14C]O3-2 1.664e-021 1.165e-021 -20.779 -20.934 -0.155 (0) - CaH[14C]O2[18O]+ 1.180e-022 1.083e-022 -21.928 -21.965 -0.037 (0) - CaH[14C][18O]O2+ 1.180e-022 1.083e-022 -21.928 -21.965 -0.037 (0) - CaH[14C]O[18O]O+ 1.180e-022 1.083e-022 -21.928 -21.965 -0.037 (0) - Ca[14C]O2[18O] 1.941e-023 1.944e-023 -22.712 -22.711 0.001 (0) - H[14C][18O]O[18O]- 1.115e-023 1.020e-023 -22.953 -22.991 -0.039 (0) - H[14C]O[18O]2- 1.115e-023 1.020e-023 -22.953 -22.991 -0.039 (0) - H[14C][18O]2O- 1.115e-023 1.020e-023 -22.953 -22.991 -0.039 (0) - [14C]O2[18O]-2 9.958e-024 6.976e-024 -23.002 -23.156 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.423 -69.422 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.424 -72.423 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.82 -18.68 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -22.13 -23.63 -1.50 [14C][18O]2 - [14C]H4(g) -29.10 -31.96 -2.86 [14C]H4 - [14C]O2(g) -16.77 -18.23 -1.47 [14C]O2 - [14C]O[18O](g) -19.15 -20.93 -1.79 [14C]O[18O] - [18O]2(g) -70.13 -72.42 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.29 -15.14 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.44 -9.74 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.23 -7.04 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.13 -12.44 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.87 -16.73 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.53 -12.68 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.13 -67.02 -2.89 O2 - O[18O](g) -66.83 -69.72 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 99. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 98. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.6000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 2.71e-019 2.71e-019 5.41e-016 - Ca[14C]O2[18O](s) 1.67e-021 1.67e-021 3.33e-018 - Ca[14C]O[18O]2(s) 3.42e-024 3.42e-024 6.84e-021 - Ca[14C][18O]3(s) 2.34e-027 1.34e-027 4.68e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9835 permil - R(13C) 1.11646e-002 -1.3979 permil - R(14C) 5.47087e-016 0.046525 pmc - R(18O) H2O(l) 1.99520e-003 -4.985 permil - R(18O) OH- 1.92124e-003 -41.873 permil - R(18O) H3O+ 2.04134e-003 18.023 permil - R(13C) CO2(aq) 1.10847e-002 -8.5445 permil - R(14C) CO2(aq) 5.39279e-016 0.045861 pmc - R(18O) CO2(aq) 2.07917e-003 36.889 permil - R(18O) HCO3- 1.99520e-003 -4.985 permil - R(13C) HCO3- 1.11811e-002 0.081082 permil - R(14C) HCO3- 5.48703e-016 0.046663 pmc - R(18O) CO3-2 1.99520e-003 -4.985 permil - R(13C) CO3-2 1.11651e-002 -1.3541 permil - R(14C) CO3-2 5.47129e-016 0.046529 pmc - R(13C) CH4(aq) 1.10847e-002 -8.5445 permil - R(14C) CH4(aq) 5.39279e-016 0.045861 pmc - R(18O) Calcite 2.05265e-003 23.662 permil - R(13C) Calcite 1.12033e-002 2.0619 permil - R(14C) Calcite 5.50878e-016 0.046848 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6555e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.5321e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 3.195e-018 3.186e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.245 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.500e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 2.817e-017 - CH4 2.817e-017 2.821e-017 -16.550 -16.550 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.626e-013 - H2 2.313e-013 2.317e-013 -12.636 -12.635 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -67.112 -67.112 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.511 -69.510 0.001 (0) -[13C](-4) 3.122e-019 - [13C]H4 3.122e-019 3.127e-019 -18.506 -18.505 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.519e-032 - [14C]H4 1.519e-032 1.521e-032 -31.818 -31.818 0.001 (0) -[14C](4) 3.195e-018 - H[14C]O3- 2.581e-018 2.361e-018 -17.588 -17.627 -0.039 (0) - [14C]O2 5.370e-019 5.379e-019 -18.270 -18.269 0.001 (0) - CaH[14C]O3+ 5.450e-020 4.999e-020 -19.264 -19.301 -0.037 (0) - H[14C][18O]O2- 5.149e-021 4.711e-021 -20.288 -20.327 -0.039 (0) - H[14C]O[18O]O- 5.149e-021 4.711e-021 -20.288 -20.327 -0.039 (0) - H[14C]O2[18O]- 5.149e-021 4.711e-021 -20.288 -20.327 -0.039 (0) - Ca[14C]O3 2.988e-021 2.992e-021 -20.525 -20.524 0.001 (0) - [14C]O[18O] 2.233e-021 2.237e-021 -20.651 -20.650 0.001 (0) - [14C]O3-2 1.533e-021 1.074e-021 -20.815 -20.969 -0.155 (0) - CaH[14C]O2[18O]+ 1.087e-022 9.974e-023 -21.964 -22.001 -0.037 (0) - CaH[14C][18O]O2+ 1.087e-022 9.974e-023 -21.964 -22.001 -0.037 (0) - CaH[14C]O[18O]O+ 1.087e-022 9.974e-023 -21.964 -22.001 -0.037 (0) - Ca[14C]O2[18O] 1.788e-023 1.791e-023 -22.748 -22.747 0.001 (0) - H[14C]O[18O]2- 1.027e-023 9.399e-024 -22.988 -23.027 -0.039 (0) - H[14C][18O]2O- 1.027e-023 9.399e-024 -22.988 -23.027 -0.039 (0) - H[14C][18O]O[18O]- 1.027e-023 9.399e-024 -22.988 -23.027 -0.039 (0) - [14C]O2[18O]-2 9.173e-024 6.426e-024 -23.037 -23.192 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.511 -69.510 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.512 -72.512 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.64 -18.50 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -22.17 -23.67 -1.50 [14C][18O]2 - [14C]H4(g) -28.96 -31.82 -2.86 [14C]H4 - [14C]O2(g) -16.80 -18.27 -1.47 [14C]O2 - [14C]O[18O](g) -19.18 -20.97 -1.79 [14C]O[18O] - [18O]2(g) -70.22 -72.51 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.33 -15.17 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.48 -9.77 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.27 -7.07 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.16 -12.47 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.69 -16.55 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.49 -12.64 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.22 -67.11 -2.89 O2 - O[18O](g) -66.92 -69.81 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - --------------------------------------- -Reading input data for simulation 100. --------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 99. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.6500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 2.49e-019 2.49e-019 4.99e-016 - Ca[14C]O2[18O](s) 1.54e-021 1.54e-021 3.07e-018 - Ca[14C]O[18O]2(s) 3.15e-024 3.15e-024 6.30e-021 - Ca[14C][18O]3(s) 2.16e-027 1.16e-027 4.31e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9833 permil - R(13C) 1.11646e-002 -1.3971 permil - R(14C) 5.03991e-016 0.042861 pmc - R(18O) H2O(l) 1.99520e-003 -4.9848 permil - R(18O) OH- 1.92124e-003 -41.872 permil - R(18O) H3O+ 2.04134e-003 18.023 permil - R(13C) CO2(aq) 1.10847e-002 -8.5437 permil - R(14C) CO2(aq) 4.96798e-016 0.042249 pmc - R(18O) CO2(aq) 2.07917e-003 36.889 permil - R(18O) HCO3- 1.99520e-003 -4.9848 permil - R(13C) HCO3- 1.11811e-002 0.081866 permil - R(14C) HCO3- 5.05480e-016 0.042987 pmc - R(18O) CO3-2 1.99520e-003 -4.9848 permil - R(13C) CO3-2 1.11651e-002 -1.3533 permil - R(14C) CO3-2 5.04030e-016 0.042864 pmc - R(13C) CH4(aq) 1.10847e-002 -8.5437 permil - R(14C) CH4(aq) 4.96798e-016 0.042249 pmc - R(18O) Calcite 2.05265e-003 23.662 permil - R(13C) Calcite 1.12033e-002 2.0627 permil - R(14C) Calcite 5.07484e-016 0.043158 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5459e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 3.5527e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -4.996e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 2.943e-018 2.935e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.266 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.501e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 4.159e-017 - CH4 4.159e-017 4.165e-017 -16.381 -16.380 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.099e-013 - H2 2.550e-013 2.554e-013 -12.594 -12.593 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -67.197 -67.196 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.596 -69.595 0.001 (0) -[13C](-4) 4.610e-019 - [13C]H4 4.610e-019 4.617e-019 -18.336 -18.336 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.066e-032 - [14C]H4 2.066e-032 2.069e-032 -31.685 -31.684 0.001 (0) -[14C](4) 2.943e-018 - H[14C]O3- 2.377e-018 2.175e-018 -17.624 -17.663 -0.039 (0) - [14C]O2 4.947e-019 4.955e-019 -18.306 -18.305 0.001 (0) - CaH[14C]O3+ 5.020e-020 4.605e-020 -19.299 -19.337 -0.037 (0) - H[14C][18O]O2- 4.744e-021 4.340e-021 -20.324 -20.363 -0.039 (0) - H[14C]O[18O]O- 4.744e-021 4.340e-021 -20.324 -20.363 -0.039 (0) - H[14C]O2[18O]- 4.744e-021 4.340e-021 -20.324 -20.363 -0.039 (0) - Ca[14C]O3 2.752e-021 2.757e-021 -20.560 -20.560 0.001 (0) - [14C]O[18O] 2.057e-021 2.061e-021 -20.687 -20.686 0.001 (0) - [14C]O3-2 1.412e-021 9.891e-022 -20.850 -21.005 -0.155 (0) - CaH[14C]O2[18O]+ 1.002e-022 9.189e-023 -21.999 -22.037 -0.037 (0) - CaH[14C][18O]O2+ 1.002e-022 9.189e-023 -21.999 -22.037 -0.037 (0) - CaH[14C]O[18O]O+ 1.002e-022 9.189e-023 -21.999 -22.037 -0.037 (0) - Ca[14C]O2[18O] 1.647e-023 1.650e-023 -22.783 -22.782 0.001 (0) - H[14C][18O]2O- 9.464e-024 8.659e-024 -23.024 -23.063 -0.039 (0) - H[14C][18O]O[18O]- 9.464e-024 8.659e-024 -23.024 -23.063 -0.039 (0) - H[14C]O[18O]2- 9.464e-024 8.659e-024 -23.024 -23.063 -0.039 (0) - [14C]O2[18O]-2 8.451e-024 5.920e-024 -23.073 -23.228 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.596 -69.595 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.597 -72.596 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.48 -18.34 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -22.20 -23.70 -1.50 [14C][18O]2 - [14C]H4(g) -28.82 -31.68 -2.86 [14C]H4 - [14C]O2(g) -16.84 -18.30 -1.47 [14C]O2 - [14C]O[18O](g) -19.22 -21.00 -1.79 [14C]O[18O] - [18O]2(g) -70.31 -72.60 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.37 -15.21 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.51 -9.81 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.30 -7.11 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.20 -12.51 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.52 -16.38 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.44 -12.59 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.30 -67.20 -2.89 O2 - O[18O](g) -67.00 -69.90 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - --------------------------------------- -Reading input data for simulation 101. --------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 100. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.7000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 2.30e-019 2.30e-019 4.59e-016 - Ca[14C]O2[18O](s) 1.41e-021 1.41e-021 2.83e-018 - Ca[14C]O[18O]2(s) 2.90e-024 2.90e-024 5.81e-021 - Ca[14C][18O]3(s) 1.99e-027 9.87e-028 3.97e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9832 permil - R(13C) 1.11646e-002 -1.3964 permil - R(14C) 4.64291e-016 0.039484 pmc - R(18O) H2O(l) 1.99520e-003 -4.9847 permil - R(18O) OH- 1.92124e-003 -41.872 permil - R(18O) H3O+ 2.04134e-003 18.023 permil - R(13C) CO2(aq) 1.10847e-002 -8.543 permil - R(14C) CO2(aq) 4.57664e-016 0.038921 pmc - R(18O) CO2(aq) 2.07917e-003 36.89 permil - R(18O) HCO3- 1.99520e-003 -4.9847 permil - R(13C) HCO3- 1.11811e-002 0.082589 permil - R(14C) HCO3- 4.65662e-016 0.039601 pmc - R(18O) CO3-2 1.99520e-003 -4.9847 permil - R(13C) CO3-2 1.11651e-002 -1.3526 permil - R(14C) CO3-2 4.64327e-016 0.039487 pmc - R(13C) CH4(aq) 1.10847e-002 -8.543 permil - R(14C) CH4(aq) 4.57664e-016 0.038921 pmc - R(18O) Calcite 2.05265e-003 23.662 permil - R(13C) Calcite 1.12033e-002 2.0634 permil - R(14C) Calcite 4.67509e-016 0.039758 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7537e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.0991e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.1435e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 2.711e-018 2.703e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.256 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.482e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 3.467e-017 - CH4 3.467e-017 3.473e-017 -16.460 -16.459 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.872e-013 - H2 2.436e-013 2.440e-013 -12.613 -12.613 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -67.157 -67.157 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.556 -69.556 0.001 (0) -[13C](-4) 3.843e-019 - [13C]H4 3.843e-019 3.849e-019 -18.415 -18.415 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.587e-032 - [14C]H4 1.587e-032 1.589e-032 -31.800 -31.799 0.001 (0) -[14C](4) 2.711e-018 - H[14C]O3- 2.190e-018 2.004e-018 -17.660 -17.698 -0.039 (0) - [14C]O2 4.557e-019 4.565e-019 -18.341 -18.341 0.001 (0) - CaH[14C]O3+ 4.625e-020 4.243e-020 -19.335 -19.372 -0.037 (0) - H[14C][18O]O2- 4.370e-021 3.998e-021 -20.360 -20.398 -0.039 (0) - H[14C]O[18O]O- 4.370e-021 3.998e-021 -20.360 -20.398 -0.039 (0) - H[14C]O2[18O]- 4.370e-021 3.998e-021 -20.360 -20.398 -0.039 (0) - Ca[14C]O3 2.535e-021 2.540e-021 -20.596 -20.595 0.001 (0) - [14C]O[18O] 1.895e-021 1.898e-021 -20.722 -20.722 0.001 (0) - [14C]O3-2 1.301e-021 9.112e-022 -20.886 -21.040 -0.155 (0) - CaH[14C]O2[18O]+ 9.228e-023 8.465e-023 -22.035 -22.072 -0.037 (0) - CaH[14C][18O]O2+ 9.228e-023 8.465e-023 -22.035 -22.072 -0.037 (0) - CaH[14C]O[18O]O+ 9.228e-023 8.465e-023 -22.035 -22.072 -0.037 (0) - Ca[14C]O2[18O] 1.518e-023 1.520e-023 -22.819 -22.818 0.001 (0) - H[14C][18O]O[18O]- 8.719e-024 7.977e-024 -23.060 -23.098 -0.039 (0) - H[14C]O[18O]2- 8.719e-024 7.977e-024 -23.060 -23.098 -0.039 (0) - H[14C][18O]2O- 8.719e-024 7.977e-024 -23.060 -23.098 -0.039 (0) - [14C]O2[18O]-2 7.785e-024 5.454e-024 -23.109 -23.263 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.556 -69.556 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.557 -72.557 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.55 -18.41 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -22.24 -23.74 -1.50 [14C][18O]2 - [14C]H4(g) -28.94 -31.80 -2.86 [14C]H4 - [14C]O2(g) -16.87 -18.34 -1.47 [14C]O2 - [14C]O[18O](g) -19.25 -21.04 -1.79 [14C]O[18O] - [18O]2(g) -70.27 -72.56 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.40 -15.25 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.55 -9.85 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.34 -7.15 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.24 -12.55 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.60 -16.46 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.46 -12.61 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.26 -67.16 -2.89 O2 - O[18O](g) -66.96 -69.86 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - --------------------------------------- -Reading input data for simulation 102. --------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 101. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.7500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 2.12e-019 2.12e-019 4.23e-016 - Ca[14C]O2[18O](s) 1.30e-021 1.30e-021 2.61e-018 - Ca[14C]O[18O]2(s) 2.68e-024 2.67e-024 5.35e-021 - Ca[14C][18O]3(s) 1.83e-027 8.30e-028 3.66e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9831 permil - R(13C) 1.11646e-002 -1.3957 permil - R(14C) 4.27718e-016 0.036374 pmc - R(18O) H2O(l) 1.99520e-003 -4.9846 permil - R(18O) OH- 1.92124e-003 -41.872 permil - R(18O) H3O+ 2.04134e-003 18.023 permil - R(13C) CO2(aq) 1.10847e-002 -8.5423 permil - R(14C) CO2(aq) 4.21613e-016 0.035855 pmc - R(18O) CO2(aq) 2.07917e-003 36.89 permil - R(18O) HCO3- 1.99520e-003 -4.9846 permil - R(13C) HCO3- 1.11811e-002 0.083254 permil - R(14C) HCO3- 4.28981e-016 0.036481 pmc - R(18O) CO3-2 1.99520e-003 -4.9846 permil - R(13C) CO3-2 1.11651e-002 -1.352 permil - R(14C) CO3-2 4.27751e-016 0.036377 pmc - R(13C) CH4(aq) 1.10847e-002 -8.5423 permil - R(14C) CH4(aq) 4.21613e-016 0.035855 pmc - R(18O) Calcite 2.05265e-003 23.662 permil - R(13C) Calcite 1.12033e-002 2.0641 permil - R(14C) Calcite 4.30682e-016 0.036626 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7728e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 5.5511e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.521e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 2.498e-018 2.490e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.278 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.464e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 5.155e-017 - CH4 5.155e-017 5.163e-017 -16.288 -16.287 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.380e-013 - H2 2.690e-013 2.695e-013 -12.570 -12.569 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -67.243 -67.243 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.642 -69.642 0.001 (0) -[13C](-4) 5.714e-019 - [13C]H4 5.714e-019 5.724e-019 -18.243 -18.242 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.173e-032 - [14C]H4 2.173e-032 2.177e-032 -31.663 -31.662 0.001 (0) -[14C](4) 2.498e-018 - H[14C]O3- 2.018e-018 1.846e-018 -17.695 -17.734 -0.039 (0) - [14C]O2 4.198e-019 4.205e-019 -18.377 -18.376 0.001 (0) - CaH[14C]O3+ 4.261e-020 3.908e-020 -19.371 -19.408 -0.037 (0) - H[14C][18O]O2- 4.026e-021 3.683e-021 -20.395 -20.434 -0.039 (0) - H[14C]O[18O]O- 4.026e-021 3.683e-021 -20.395 -20.434 -0.039 (0) - H[14C]O2[18O]- 4.026e-021 3.683e-021 -20.395 -20.434 -0.039 (0) - Ca[14C]O3 2.336e-021 2.340e-021 -20.632 -20.631 0.001 (0) - [14C]O[18O] 1.746e-021 1.749e-021 -20.758 -20.757 0.001 (0) - [14C]O3-2 1.198e-021 8.394e-022 -20.921 -21.076 -0.155 (0) - CaH[14C]O2[18O]+ 8.501e-023 7.798e-023 -22.071 -22.108 -0.037 (0) - CaH[14C][18O]O2+ 8.501e-023 7.798e-023 -22.071 -22.108 -0.037 (0) - CaH[14C]O[18O]O+ 8.501e-023 7.798e-023 -22.071 -22.108 -0.037 (0) - Ca[14C]O2[18O] 1.398e-023 1.400e-023 -22.854 -22.854 0.001 (0) - H[14C]O[18O]2- 8.032e-024 7.348e-024 -23.095 -23.134 -0.039 (0) - H[14C][18O]2O- 8.032e-024 7.348e-024 -23.095 -23.134 -0.039 (0) - H[14C][18O]O[18O]- 8.032e-024 7.348e-024 -23.095 -23.134 -0.039 (0) - [14C]O2[18O]-2 7.172e-024 5.024e-024 -23.144 -23.299 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.642 -69.642 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.644 -72.643 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.38 -18.24 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -22.27 -23.78 -1.50 [14C][18O]2 - [14C]H4(g) -28.80 -31.66 -2.86 [14C]H4 - [14C]O2(g) -16.91 -18.38 -1.47 [14C]O2 - [14C]O[18O](g) -19.29 -21.08 -1.79 [14C]O[18O] - [18O]2(g) -70.35 -72.64 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.44 -15.28 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.58 -9.88 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.37 -7.18 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.27 -12.58 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.43 -16.29 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.42 -12.57 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.35 -67.24 -2.89 O2 - O[18O](g) -67.05 -69.94 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - --------------------------------------- -Reading input data for simulation 103. --------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 102. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.8000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.95e-019 1.95e-019 3.90e-016 - Ca[14C]O2[18O](s) 1.20e-021 1.20e-021 2.40e-018 - Ca[14C]O[18O]2(s) 2.46e-024 2.46e-024 4.93e-021 - Ca[14C][18O]3(s) 1.69e-027 6.86e-028 3.37e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9829 permil - R(13C) 1.11646e-002 -1.3951 permil - R(14C) 3.94025e-016 0.033509 pmc - R(18O) H2O(l) 1.99521e-003 -4.9844 permil - R(18O) OH- 1.92124e-003 -41.872 permil - R(18O) H3O+ 2.04134e-003 18.024 permil - R(13C) CO2(aq) 1.10847e-002 -8.5417 permil - R(14C) CO2(aq) 3.88402e-016 0.033031 pmc - R(18O) CO2(aq) 2.07917e-003 36.89 permil - R(18O) HCO3- 1.99521e-003 -4.9844 permil - R(13C) HCO3- 1.11811e-002 0.083868 permil - R(14C) HCO3- 3.95189e-016 0.033608 pmc - R(18O) CO3-2 1.99521e-003 -4.9844 permil - R(13C) CO3-2 1.11651e-002 -1.3513 permil - R(14C) CO3-2 3.94056e-016 0.033511 pmc - R(13C) CH4(aq) 1.10847e-002 -8.5417 permil - R(14C) CH4(aq) 3.88402e-016 0.033031 pmc - R(18O) Calcite 2.05265e-003 23.662 permil - R(13C) Calcite 1.12033e-002 2.0647 permil - R(14C) Calcite 3.96756e-016 0.033741 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6791e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -5.218e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -9.5479e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 2.301e-018 2.294e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.311 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.467e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 9.434e-017 - CH4 9.434e-017 9.450e-017 -16.025 -16.025 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.258e-013 - H2 3.129e-013 3.134e-013 -12.505 -12.504 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -67.375 -67.374 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.774 -69.773 0.001 (0) -[13C](-4) 1.046e-018 - [13C]H4 1.046e-018 1.047e-018 -17.981 -17.980 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.664e-032 - [14C]H4 3.664e-032 3.670e-032 -31.436 -31.435 0.001 (0) -[14C](4) 2.301e-018 - H[14C]O3- 1.859e-018 1.701e-018 -17.731 -17.769 -0.039 (0) - [14C]O2 3.868e-019 3.874e-019 -18.413 -18.412 0.001 (0) - CaH[14C]O3+ 3.925e-020 3.601e-020 -19.406 -19.444 -0.037 (0) - H[14C][18O]O2- 3.709e-021 3.393e-021 -20.431 -20.469 -0.039 (0) - H[14C]O[18O]O- 3.709e-021 3.393e-021 -20.431 -20.469 -0.039 (0) - H[14C]O2[18O]- 3.709e-021 3.393e-021 -20.431 -20.469 -0.039 (0) - Ca[14C]O3 2.152e-021 2.155e-021 -20.667 -20.666 0.001 (0) - [14C]O[18O] 1.608e-021 1.611e-021 -20.794 -20.793 0.001 (0) - [14C]O3-2 1.104e-021 7.733e-022 -20.957 -21.112 -0.155 (0) - CaH[14C]O2[18O]+ 7.831e-023 7.184e-023 -22.106 -22.144 -0.037 (0) - CaH[14C][18O]O2+ 7.831e-023 7.184e-023 -22.106 -22.144 -0.037 (0) - CaH[14C]O[18O]O+ 7.831e-023 7.184e-023 -22.106 -22.144 -0.037 (0) - Ca[14C]O2[18O] 1.288e-023 1.290e-023 -22.890 -22.889 0.001 (0) - H[14C][18O]2O- 7.399e-024 6.769e-024 -23.131 -23.169 -0.039 (0) - H[14C][18O]O[18O]- 7.399e-024 6.769e-024 -23.131 -23.169 -0.039 (0) - H[14C]O[18O]2- 7.399e-024 6.769e-024 -23.131 -23.169 -0.039 (0) - [14C]O2[18O]-2 6.607e-024 4.628e-024 -23.180 -23.335 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.774 -69.773 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.775 -72.774 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.12 -17.98 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -22.31 -23.81 -1.50 [14C][18O]2 - [14C]H4(g) -28.58 -31.44 -2.86 [14C]H4 - [14C]O2(g) -16.94 -18.41 -1.47 [14C]O2 - [14C]O[18O](g) -19.32 -21.11 -1.79 [14C]O[18O] - [18O]2(g) -70.48 -72.77 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.47 -15.32 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.62 -9.92 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.41 -7.22 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.31 -12.62 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.16 -16.02 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.35 -12.50 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.48 -67.37 -2.89 O2 - O[18O](g) -67.18 -70.07 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - --------------------------------------- -Reading input data for simulation 104. --------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 103. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.8500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.80e-019 1.80e-019 3.59e-016 - Ca[14C]O2[18O](s) 1.11e-021 1.11e-021 2.21e-018 - Ca[14C]O[18O]2(s) 2.27e-024 2.27e-024 4.54e-021 - Ca[14C][18O]3(s) 1.55e-027 5.53e-028 3.11e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9828 permil - R(13C) 1.11646e-002 -1.3945 permil - R(14C) 3.62987e-016 0.030869 pmc - R(18O) H2O(l) 1.99521e-003 -4.9843 permil - R(18O) OH- 1.92124e-003 -41.872 permil - R(18O) H3O+ 2.04134e-003 18.024 permil - R(13C) CO2(aq) 1.10847e-002 -8.5411 permil - R(14C) CO2(aq) 3.57806e-016 0.030429 pmc - R(18O) CO2(aq) 2.07917e-003 36.89 permil - R(18O) HCO3- 1.99521e-003 -4.9843 permil - R(13C) HCO3- 1.11811e-002 0.084434 permil - R(14C) HCO3- 3.64059e-016 0.03096 pmc - R(18O) CO3-2 1.99521e-003 -4.9843 permil - R(13C) CO3-2 1.11651e-002 -1.3508 permil - R(14C) CO3-2 3.63015e-016 0.030872 pmc - R(13C) CH4(aq) 1.10847e-002 -8.5411 permil - R(14C) CH4(aq) 3.57806e-016 0.030429 pmc - R(18O) Calcite 2.05265e-003 23.662 permil - R(13C) Calcite 1.12033e-002 2.0653 permil - R(14C) Calcite 3.65503e-016 0.031083 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6412e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -4.1078e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 5.9952e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 2.120e-018 2.114e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.337 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.471e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.525e-016 - CH4 1.525e-016 1.528e-016 -15.817 -15.816 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.057e-013 - H2 3.528e-013 3.534e-013 -12.452 -12.452 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -67.479 -67.478 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.878 -69.877 0.001 (0) -[13C](-4) 1.691e-018 - [13C]H4 1.691e-018 1.694e-018 -17.772 -17.771 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 5.458e-032 - [14C]H4 5.458e-032 5.467e-032 -31.263 -31.262 0.001 (0) -[14C](4) 2.120e-018 - H[14C]O3- 1.712e-018 1.567e-018 -17.766 -17.805 -0.039 (0) - [14C]O2 3.563e-019 3.569e-019 -18.448 -18.447 0.001 (0) - CaH[14C]O3+ 3.616e-020 3.317e-020 -19.442 -19.479 -0.037 (0) - H[14C][18O]O2- 3.416e-021 3.126e-021 -20.466 -20.505 -0.039 (0) - H[14C]O[18O]O- 3.416e-021 3.126e-021 -20.466 -20.505 -0.039 (0) - H[14C]O2[18O]- 3.416e-021 3.126e-021 -20.466 -20.505 -0.039 (0) - Ca[14C]O3 1.982e-021 1.985e-021 -20.703 -20.702 0.001 (0) - [14C]O[18O] 1.482e-021 1.484e-021 -20.829 -20.829 0.001 (0) - [14C]O3-2 1.017e-021 7.124e-022 -20.993 -21.147 -0.155 (0) - CaH[14C]O2[18O]+ 7.214e-023 6.618e-023 -22.142 -22.179 -0.037 (0) - CaH[14C][18O]O2+ 7.214e-023 6.618e-023 -22.142 -22.179 -0.037 (0) - CaH[14C]O[18O]O+ 7.214e-023 6.618e-023 -22.142 -22.179 -0.037 (0) - Ca[14C]O2[18O] 1.186e-023 1.188e-023 -22.926 -22.925 0.001 (0) - H[14C][18O]O[18O]- 6.816e-024 6.236e-024 -23.166 -23.205 -0.039 (0) - H[14C]O[18O]2- 6.816e-024 6.236e-024 -23.166 -23.205 -0.039 (0) - H[14C][18O]2O- 6.816e-024 6.236e-024 -23.166 -23.205 -0.039 (0) - [14C]O2[18O]-2 6.086e-024 4.264e-024 -23.216 -23.370 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.878 -69.877 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.879 -72.878 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.91 -17.77 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -22.34 -23.85 -1.50 [14C][18O]2 - [14C]H4(g) -28.40 -31.26 -2.86 [14C]H4 - [14C]O2(g) -16.98 -18.45 -1.47 [14C]O2 - [14C]O[18O](g) -19.36 -21.15 -1.79 [14C]O[18O] - [18O]2(g) -70.59 -72.88 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.51 -15.35 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.66 -9.95 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.44 -7.25 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.34 -12.65 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.96 -15.82 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.30 -12.45 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.59 -67.48 -2.89 O2 - O[18O](g) -67.29 -70.18 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - --------------------------------------- -Reading input data for simulation 105. --------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 104. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.9000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.65e-019 1.65e-019 3.31e-016 - Ca[14C]O2[18O](s) 1.02e-021 1.02e-021 2.04e-018 - Ca[14C]O[18O]2(s) 2.09e-024 2.09e-024 4.18e-021 - Ca[14C][18O]3(s) 1.43e-027 4.31e-028 2.86e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9826 permil - R(13C) 1.11646e-002 -1.394 permil - R(14C) 3.34394e-016 0.028438 pmc - R(18O) H2O(l) 1.99521e-003 -4.9842 permil - R(18O) OH- 1.92124e-003 -41.872 permil - R(18O) H3O+ 2.04134e-003 18.024 permil - R(13C) CO2(aq) 1.10847e-002 -8.5406 permil - R(14C) CO2(aq) 3.29621e-016 0.028032 pmc - R(18O) CO2(aq) 2.07917e-003 36.89 permil - R(18O) HCO3- 1.99521e-003 -4.9842 permil - R(13C) HCO3- 1.11811e-002 0.084955 permil - R(14C) HCO3- 3.35381e-016 0.028522 pmc - R(18O) CO3-2 1.99521e-003 -4.9842 permil - R(13C) CO3-2 1.11651e-002 -1.3503 permil - R(14C) CO3-2 3.34420e-016 0.02844 pmc - R(13C) CH4(aq) 1.10847e-002 -8.5406 permil - R(14C) CH4(aq) 3.29621e-016 0.028032 pmc - R(18O) Calcite 2.05265e-003 23.662 permil - R(13C) Calcite 1.12033e-002 2.0658 permil - R(14C) Calcite 3.36711e-016 0.028635 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6507e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.3323e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 9.3259e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 1.953e-018 1.947e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.322 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.460e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.155e-016 - CH4 1.155e-016 1.157e-016 -15.938 -15.937 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.582e-013 - H2 3.291e-013 3.297e-013 -12.483 -12.482 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -67.419 -67.418 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.818 -69.817 0.001 (0) -[13C](-4) 1.280e-018 - [13C]H4 1.280e-018 1.282e-018 -17.893 -17.892 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.806e-032 - [14C]H4 3.806e-032 3.813e-032 -31.419 -31.419 0.001 (0) -[14C](4) 1.953e-018 - H[14C]O3- 1.577e-018 1.443e-018 -17.802 -17.841 -0.039 (0) - [14C]O2 3.282e-019 3.288e-019 -18.484 -18.483 0.001 (0) - CaH[14C]O3+ 3.331e-020 3.056e-020 -19.477 -19.515 -0.037 (0) - H[14C][18O]O2- 3.147e-021 2.879e-021 -20.502 -20.541 -0.039 (0) - H[14C]O[18O]O- 3.147e-021 2.879e-021 -20.502 -20.541 -0.039 (0) - H[14C]O2[18O]- 3.147e-021 2.879e-021 -20.502 -20.541 -0.039 (0) - Ca[14C]O3 1.826e-021 1.829e-021 -20.738 -20.738 0.001 (0) - [14C]O[18O] 1.365e-021 1.367e-021 -20.865 -20.864 0.001 (0) - [14C]O3-2 9.368e-022 6.562e-022 -21.028 -21.183 -0.155 (0) - CaH[14C]O2[18O]+ 6.646e-023 6.097e-023 -22.177 -22.215 -0.037 (0) - CaH[14C][18O]O2+ 6.646e-023 6.097e-023 -22.177 -22.215 -0.037 (0) - CaH[14C]O[18O]O+ 6.646e-023 6.097e-023 -22.177 -22.215 -0.037 (0) - Ca[14C]O2[18O] 1.093e-023 1.095e-023 -22.961 -22.961 0.001 (0) - H[14C]O[18O]2- 6.280e-024 5.745e-024 -23.202 -23.241 -0.039 (0) - H[14C][18O]2O- 6.280e-024 5.745e-024 -23.202 -23.241 -0.039 (0) - H[14C][18O]O[18O]- 6.280e-024 5.745e-024 -23.202 -23.241 -0.039 (0) - [14C]O2[18O]-2 5.607e-024 3.928e-024 -23.251 -23.406 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.818 -69.817 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.819 -72.818 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.03 -17.89 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -22.38 -23.88 -1.50 [14C][18O]2 - [14C]H4(g) -28.56 -31.42 -2.86 [14C]H4 - [14C]O2(g) -17.01 -18.48 -1.47 [14C]O2 - [14C]O[18O](g) -19.40 -21.18 -1.79 [14C]O[18O] - [18O]2(g) -70.53 -72.82 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.54 -15.39 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.69 -9.99 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.48 -7.29 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.38 -12.69 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.08 -15.94 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.33 -12.48 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.53 -67.42 -2.89 O2 - O[18O](g) -67.23 -70.12 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - --------------------------------------- -Reading input data for simulation 106. --------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 105. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.9500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.52e-019 1.52e-019 3.05e-016 - Ca[14C]O2[18O](s) 9.39e-022 9.39e-022 1.88e-018 - Ca[14C]O[18O]2(s) 1.93e-024 1.93e-024 3.85e-021 - Ca[14C][18O]3(s) 1.32e-027 3.18e-028 2.64e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9825 permil - R(13C) 1.11646e-002 -1.3935 permil - R(14C) 3.08053e-016 0.026197 pmc - R(18O) H2O(l) 1.99521e-003 -4.984 permil - R(18O) OH- 1.92124e-003 -41.872 permil - R(18O) H3O+ 2.04134e-003 18.024 permil - R(13C) CO2(aq) 1.10847e-002 -8.5401 permil - R(14C) CO2(aq) 3.03656e-016 0.025824 pmc - R(18O) CO2(aq) 2.07917e-003 36.89 permil - R(18O) HCO3- 1.99521e-003 -4.984 permil - R(13C) HCO3- 1.11812e-002 0.085435 permil - R(14C) HCO3- 3.08963e-016 0.026275 pmc - R(18O) CO3-2 1.99521e-003 -4.984 permil - R(13C) CO3-2 1.11651e-002 -1.3498 permil - R(14C) CO3-2 3.08077e-016 0.026199 pmc - R(13C) CH4(aq) 1.10847e-002 -8.5401 permil - R(14C) CH4(aq) 3.03656e-016 0.025824 pmc - R(18O) Calcite 2.05265e-003 23.663 permil - R(13C) Calcite 1.12033e-002 2.0663 permil - R(14C) Calcite 3.10188e-016 0.026379 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6537e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.8208e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.199e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 1.799e-018 1.794e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.339 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.460e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.581e-016 - CH4 1.581e-016 1.583e-016 -15.801 -15.800 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.120e-013 - H2 3.560e-013 3.566e-013 -12.449 -12.448 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -67.487 -67.486 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.886 -69.885 0.001 (0) -[13C](-4) 1.752e-018 - [13C]H4 1.752e-018 1.755e-018 -17.756 -17.756 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 4.799e-032 - [14C]H4 4.799e-032 4.807e-032 -31.319 -31.318 0.001 (0) -[14C](4) 1.799e-018 - H[14C]O3- 1.453e-018 1.329e-018 -17.838 -17.876 -0.039 (0) - [14C]O2 3.024e-019 3.029e-019 -18.519 -18.519 0.001 (0) - CaH[14C]O3+ 3.069e-020 2.815e-020 -19.513 -19.551 -0.037 (0) - H[14C][18O]O2- 2.899e-021 2.653e-021 -20.538 -20.576 -0.039 (0) - H[14C]O[18O]O- 2.899e-021 2.653e-021 -20.538 -20.576 -0.039 (0) - H[14C]O2[18O]- 2.899e-021 2.653e-021 -20.538 -20.576 -0.039 (0) - Ca[14C]O3 1.682e-021 1.685e-021 -20.774 -20.773 0.001 (0) - [14C]O[18O] 1.257e-021 1.259e-021 -20.901 -20.900 0.001 (0) - [14C]O3-2 8.630e-022 6.045e-022 -21.064 -21.219 -0.155 (0) - CaH[14C]O2[18O]+ 6.123e-023 5.616e-023 -22.213 -22.251 -0.037 (0) - CaH[14C][18O]O2+ 6.123e-023 5.616e-023 -22.213 -22.251 -0.037 (0) - CaH[14C]O[18O]O+ 6.123e-023 5.616e-023 -22.213 -22.251 -0.037 (0) - Ca[14C]O2[18O] 1.007e-023 1.009e-023 -22.997 -22.996 0.001 (0) - H[14C][18O]2O- 5.785e-024 5.292e-024 -23.238 -23.276 -0.039 (0) - H[14C][18O]O[18O]- 5.785e-024 5.292e-024 -23.238 -23.276 -0.039 (0) - H[14C]O[18O]2- 5.785e-024 5.292e-024 -23.238 -23.276 -0.039 (0) - [14C]O2[18O]-2 5.165e-024 3.619e-024 -23.287 -23.441 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.886 -69.885 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.887 -72.886 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.90 -17.76 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -22.42 -23.92 -1.50 [14C][18O]2 - [14C]H4(g) -28.46 -31.32 -2.86 [14C]H4 - [14C]O2(g) -17.05 -18.52 -1.47 [14C]O2 - [14C]O[18O](g) -19.43 -21.22 -1.79 [14C]O[18O] - [18O]2(g) -70.60 -72.89 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.58 -15.42 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.73 -10.02 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.52 -7.32 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.41 -12.72 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.94 -15.80 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.30 -12.45 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.59 -67.49 -2.89 O2 - O[18O](g) -67.29 -70.19 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - --------------------------------------- -Reading input data for simulation 107. --------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 106. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 5.0000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.40e-019 1.40e-019 2.81e-016 - Ca[14C]O2[18O](s) 8.65e-022 8.65e-022 1.73e-018 - Ca[14C]O[18O]2(s) 1.78e-024 1.77e-024 3.55e-021 - Ca[14C][18O]3(s) 1.21e-027 2.14e-028 2.43e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9824 permil - R(13C) 1.11646e-002 -1.3931 permil - R(14C) 2.83787e-016 0.024134 pmc - R(18O) H2O(l) 1.99521e-003 -4.9839 permil - R(18O) OH- 1.92124e-003 -41.871 permil - R(18O) H3O+ 2.04134e-003 18.024 permil - R(13C) CO2(aq) 1.10847e-002 -8.5397 permil - R(14C) CO2(aq) 2.79736e-016 0.023789 pmc - R(18O) CO2(aq) 2.07917e-003 36.89 permil - R(18O) HCO3- 1.99521e-003 -4.9839 permil - R(13C) HCO3- 1.11812e-002 0.085877 permil - R(14C) HCO3- 2.84625e-016 0.024205 pmc - R(18O) CO3-2 1.99521e-003 -4.9839 permil - R(13C) CO3-2 1.11651e-002 -1.3493 permil - R(14C) CO3-2 2.83809e-016 0.024136 pmc - R(13C) CH4(aq) 1.10847e-002 -8.5397 permil - R(14C) CH4(aq) 2.79736e-016 0.023789 pmc - R(18O) Calcite 2.05265e-003 23.663 permil - R(13C) Calcite 1.12033e-002 2.0667 permil - R(14C) Calcite 2.85754e-016 0.024301 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6206e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.0214e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 6.4393e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 1.657e-018 1.652e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.352 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.471e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 2.003e-016 - CH4 2.003e-016 2.006e-016 -15.698 -15.698 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.554e-013 - H2 3.777e-013 3.783e-013 -12.423 -12.422 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -67.538 -67.537 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.937 -69.936 0.001 (0) -[13C](-4) 2.220e-018 - [13C]H4 2.220e-018 2.224e-018 -17.654 -17.653 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 5.603e-032 - [14C]H4 5.603e-032 5.612e-032 -31.252 -31.251 0.001 (0) -[14C](4) 1.657e-018 - H[14C]O3- 1.339e-018 1.225e-018 -17.873 -17.912 -0.039 (0) - [14C]O2 2.786e-019 2.790e-019 -18.555 -18.554 0.001 (0) - CaH[14C]O3+ 2.827e-020 2.593e-020 -19.549 -19.586 -0.037 (0) - H[14C][18O]O2- 2.671e-021 2.444e-021 -20.573 -20.612 -0.039 (0) - H[14C]O[18O]O- 2.671e-021 2.444e-021 -20.573 -20.612 -0.039 (0) - H[14C]O2[18O]- 2.671e-021 2.444e-021 -20.573 -20.612 -0.039 (0) - Ca[14C]O3 1.550e-021 1.552e-021 -20.810 -20.809 0.001 (0) - [14C]O[18O] 1.158e-021 1.160e-021 -20.936 -20.935 0.001 (0) - [14C]O3-2 7.950e-022 5.569e-022 -21.100 -21.254 -0.155 (0) - CaH[14C]O2[18O]+ 5.640e-023 5.174e-023 -22.249 -22.286 -0.037 (0) - CaH[14C][18O]O2+ 5.640e-023 5.174e-023 -22.249 -22.286 -0.037 (0) - CaH[14C]O[18O]O+ 5.640e-023 5.174e-023 -22.249 -22.286 -0.037 (0) - Ca[14C]O2[18O] 9.276e-024 9.291e-024 -23.033 -23.032 0.001 (0) - H[14C][18O]O[18O]- 5.329e-024 4.876e-024 -23.273 -23.312 -0.039 (0) - H[14C]O[18O]2- 5.329e-024 4.876e-024 -23.273 -23.312 -0.039 (0) - H[14C][18O]2O- 5.329e-024 4.876e-024 -23.273 -23.312 -0.039 (0) - [14C]O2[18O]-2 4.758e-024 3.334e-024 -23.323 -23.477 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.937 -69.936 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.938 -72.938 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.79 -17.65 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -22.45 -23.95 -1.50 [14C][18O]2 - [14C]H4(g) -28.39 -31.25 -2.86 [14C]H4 - [14C]O2(g) -17.09 -18.55 -1.47 [14C]O2 - [14C]O[18O](g) -19.47 -21.25 -1.79 [14C]O[18O] - [18O]2(g) -70.65 -72.94 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.61 -15.46 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.76 -10.06 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.55 -7.36 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.45 -12.76 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.84 -15.70 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.27 -12.42 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.65 -67.54 -2.89 O2 - O[18O](g) -67.35 -70.24 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - --------------------------------------- -Reading input data for simulation 108. --------------------------------------- - - END ------------------- -End of simulation. ------------------- - --------------------------------------- -Reading input data for simulation 109. --------------------------------------- - - USER_GRAPH 1 Oxygen-18 - -headings Closed--Dissolved Closed--Calcite - -start - 10 PUT(GET(1) + 1, 1) - 20 PLOT_XY RXN*GET(1),ISO("R(18O)"), color=Blue, line_w=0, symbol=Circle - 30 PLOT_XY RXN*GET(1),ISO("R(18O)_Calcite"), color=Black, line_w=0, symbol=Circle - -end - END ------------------- -End of simulation. ------------------- - --------------------------------------- -Reading input data for simulation 110. --------------------------------------- - - USER_GRAPH 2 Carbon-13 - -headings Closed--Dissolved Closed--Calcite - -start - 10 PLOT_XY RXN*GET(1),ISO("R(13C)"), color=Blue, line_w=2, symbol=None - 20 PLOT_XY RXN*GET(1),ISO("R(13C)_Calcite"), color=Black, line_w=2, symbol=None - -end - END ------------------- -End of simulation. ------------------- - --------------------------------------- -Reading input data for simulation 111. --------------------------------------- - - USER_GRAPH 3 Carbon-14 - -headings Closed--Dissolved Closed--Calcite - -start - 10 PLOT_XY RXN*GET(1),ISO("R(14C)"), color=Blue, line_w=2, symbol=None - 20 PLOT_XY RXN*GET(1),ISO("R(14C)_Calcite"), color=Black, line_w=2, symbol=None - -end - END ------------------- -End of simulation. ------------------- - --------------------------------------- -Reading input data for simulation 112. --------------------------------------- - - USER_PRINT - 10 PRINT "Calcite added: ", GET(1), GET(1)*0.0005, RXN - SOLUTION 1 - pH 5 charge - pe 10 - C 2 CO2(g) -1.0 - [13C] -25 # permil - [14C] 100 # pmc - [18O] -5 # permil - END -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. - -----------------------------------User print----------------------------------- - -Calcite added: 0 0 0 - ------------------------------------Isotopes------------------------------------ - - Isotope Molality Moles Ratio Units - - C 3.40658e-003 3.40658e-003 - [13C] 3.71341e-005 3.71341e-005 -2.50000e+001 permil - [14C] 4.04942e-015 4.04942e-015 1.00000e+002 pmc - - O 5.54026e+001 5.54026e+001 - [18O] 1.10538e-001 1.10538e-001 -5.00000e+000 permil - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 3.444e-003 3.444e-003 Equilibrium with CO2(g) - -----------------------------Description of solution---------------------------- - - pH = 4.410 Charge balance - pe = 10.000 - Activity of water = 1.000 - Ionic strength = 3.919e-005 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.366e-018 - Total CO2 (mol/kg) = 3.444e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.366e-018 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 - Total H = 1.110126e+002 - Total O = 5.540264e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 3.919e-005 3.891e-005 -4.407 -4.410 -0.003 (0) - OH- 2.592e-010 2.573e-010 -9.586 -9.590 -0.003 (0) - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -93.357 -93.357 0.000 (0) -C(4) 3.444e-003 - CO2 3.405e-003 3.405e-003 -2.468 -2.468 0.000 (0) - HCO3- 3.919e-005 3.890e-005 -4.407 -4.410 -0.003 (0) -H(0) 2.144e-032 - H2 1.072e-032 1.072e-032 -31.970 -31.970 0.000 (0) -O(0) 7.256e-029 - O2 3.628e-029 3.628e-029 -28.440 -28.440 0.000 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - CH4(g) -90.50 -93.36 -2.86 CH4 - CO2(g) -1.00 -2.47 -1.47 CO2 - H2(g) -28.82 -31.97 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -25.55 -28.44 -2.89 O2 - - ------------------- -End of simulation. ------------------- - --------------------------------------- -Reading input data for simulation 113. --------------------------------------- - - INCREMENTAL_REACTIONS true - REACTION 1 - Calcite 9.8283e-001 - Ca[13C]O3(s) 1.1011e-002 - CaCO2[18O](s) 6.0825e-003 - Ca[13C]O2[18O](s) 6.8147e-005 - CaCO[18O]2(s) 1.2548e-005 - Ca[13C]O[18O]2(s) 1.4058e-007 - CaC[18O]3(s) 8.6284e-009 - Ca[13C][18O]3(s) 9.6671e-011 - 0.05 mole in 100 steps - RUN_CELLS - -cells 1 - END --------------------------- -Beginning of run as cells. --------------------------- - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1 5.0000e-004 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 0.00e+000 - Calcite 0.00e+000 0.00e+000 0.00e+000 - CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9991 permil - R(13C) 1.09391e-002 -21.569 permil - R(14C) 1.03804e-012 88.277 pmc - R(18O) H2O(l) 1.99517e-003 -5.0035 permil - R(18O) OH- 1.92120e-003 -41.89 permil - R(18O) H3O+ 2.04130e-003 18.004 permil - R(13C) CO2(aq) 1.09149e-002 -23.725 permil - R(14C) CO2(aq) 1.03345e-012 87.887 pmc - R(18O) CO2(aq) 2.07913e-003 36.87 permil - R(18O) HCO3- 1.99517e-003 -5.0035 permil - R(13C) HCO3- 1.10099e-002 -15.232 permil - R(14C) HCO3- 1.05151e-012 89.423 pmc - R(18O) CO3-2 1.99517e-003 -5.0035 permil - R(13C) CO3-2 1.09941e-002 -16.645 permil - R(14C) CO3-2 1.04849e-012 89.166 pmc - R(13C) CH4(aq) 1.09149e-002 -23.725 permil - R(14C) CH4(aq) 1.03345e-012 87.887 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 3.1086e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 1.9633e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 3.1086e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 9.3259e-012 0 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 3.912e-003 3.901e-003 - Ca 5.014e-004 5.000e-004 - [13C] 4.280e-005 4.267e-005 - [14C] 4.061e-015 4.049e-015 - [18O] 1.109e-001 1.105e-001 - -----------------------------Description of solution---------------------------- - - pH = 5.863 Charge balance - pe = 0.245 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 1.495e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 1.003e-003 - Total CO2 (mol/kg) = 3.912e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.462e-016 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.110126e+002 - Total O = 5.540414e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.426e-006 1.369e-006 -5.846 -5.863 -0.018 (0) - OH- 7.606e-009 7.282e-009 -8.119 -8.138 -0.019 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 9.958e-028 - CH4 9.958e-028 9.961e-028 -27.002 -27.002 0.000 (0) -C(4) 3.912e-003 - CO2 2.907e-003 2.908e-003 -2.537 -2.536 0.000 (0) - HCO3- 9.821e-004 9.406e-004 -3.008 -3.027 -0.019 (0) - CO[18O] 1.209e-005 1.209e-005 -4.918 -4.918 0.000 (0) - CaHCO3+ 5.241e-006 5.023e-006 -5.281 -5.299 -0.018 (0) - HC[18O]O2- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) - HCO[18O]O- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) - HCO2[18O]- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) - CO3-2 3.822e-008 3.216e-008 -7.418 -7.493 -0.075 (0) - CaCO3 2.260e-008 2.261e-008 -7.646 -7.646 0.000 (0) - C[18O]2 1.257e-008 1.257e-008 -7.901 -7.901 0.000 (0) - CaHCO2[18O]+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) - CaHC[18O]O2+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) - CaHCO[18O]O+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) -Ca 5.014e-004 - Ca+2 4.961e-004 4.184e-004 -3.304 -3.378 -0.074 (0) - CaHCO3+ 5.241e-006 5.023e-006 -5.281 -5.299 -0.018 (0) - CaH[13C]O3+ 5.770e-008 5.530e-008 -7.239 -7.257 -0.018 (0) - CaCO3 2.260e-008 2.261e-008 -7.646 -7.646 0.000 (0) - CaHCO2[18O]+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) - CaHC[18O]O2+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) - CaHCO[18O]O+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) -H(0) 8.641e-016 - H2 4.321e-016 4.322e-016 -15.364 -15.364 0.000 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -61.653 -61.653 0.000 (0) - O[18O] 0.000e+000 0.000e+000 -64.052 -64.052 0.000 (0) -[13C](-4) 1.087e-029 - [13C]H4 1.087e-029 1.087e-029 -28.964 -28.964 0.000 (0) -[13C](4) 4.280e-005 - [13C]O2 3.173e-005 3.174e-005 -4.499 -4.498 0.000 (0) - H[13C]O3- 1.081e-005 1.036e-005 -4.966 -4.985 -0.019 (0) - [13C]O[18O] 1.319e-007 1.320e-007 -6.880 -6.879 0.000 (0) - CaH[13C]O3+ 5.770e-008 5.530e-008 -7.239 -7.257 -0.018 (0) - H[13C]O[18O]O- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 (0) - H[13C]O2[18O]- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 (0) - H[13C][18O]O2- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 (0) - [13C]O3-2 4.202e-010 3.535e-010 -9.377 -9.452 -0.075 (0) - Ca[13C]O3 2.484e-010 2.485e-010 -9.605 -9.605 0.000 (0) - [13C][18O]2 1.372e-010 1.372e-010 -9.863 -9.863 0.000 (0) - CaH[13C]O2[18O]+ 1.151e-010 1.103e-010 -9.939 -9.957 -0.018 (0) - CaH[13C]O[18O]O+ 1.151e-010 1.103e-010 -9.939 -9.957 -0.018 (0) - CaH[13C][18O]O2+ 1.151e-010 1.103e-010 -9.939 -9.957 -0.018 (0) - H[13C][18O]2O- 4.304e-011 4.122e-011 -10.366 -10.385 -0.019 (0) - H[13C][18O]O[18O]- 4.304e-011 4.122e-011 -10.366 -10.385 -0.019 (0) - H[13C]O[18O]2- 4.304e-011 4.122e-011 -10.366 -10.385 -0.019 (0) -[14C](-4) 1.029e-039 - [14C]H4 1.029e-039 1.029e-039 -38.988 -38.987 0.000 (0) -[14C](4) 4.061e-015 - [14C]O2 3.004e-015 3.005e-015 -14.522 -14.522 0.000 (0) - H[14C]O3- 1.033e-015 9.890e-016 -14.986 -15.005 -0.019 (0) - [14C]O[18O] 1.249e-017 1.250e-017 -16.903 -16.903 0.000 (0) - CaH[14C]O3+ 5.511e-018 5.281e-018 -17.259 -17.277 -0.018 (0) - H[14C][18O]O2- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 (0) - H[14C]O[18O]O- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 (0) - H[14C]O2[18O]- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 (0) - [14C]O3-2 4.008e-020 3.372e-020 -19.397 -19.472 -0.075 (0) - Ca[14C]O3 2.369e-020 2.370e-020 -19.625 -19.625 0.000 (0) - [14C][18O]2 1.299e-020 1.299e-020 -19.887 -19.886 0.000 (0) - CaH[14C]O2[18O]+ 1.099e-020 1.054e-020 -19.959 -19.977 -0.018 (0) - CaH[14C][18O]O2+ 1.099e-020 1.054e-020 -19.959 -19.977 -0.018 (0) - CaH[14C]O[18O]O+ 1.099e-020 1.054e-020 -19.959 -19.977 -0.018 (0) - H[14C]O[18O]2- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 (0) - H[14C][18O]O[18O]- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 (0) - H[14C][18O]2O- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - CO[18O] 1.209e-005 1.209e-005 -4.918 -4.918 0.000 (0) - HCO[18O]O- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) - HCO2[18O]- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) - HC[18O]O2- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) - [13C]O[18O] 1.319e-007 1.320e-007 -6.880 -6.879 0.000 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -64.052 -64.052 0.000 (0) - [18O]2 0.000e+000 0.000e+000 -67.053 -67.053 0.000 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.40 -9.90 -1.50 [13C][18O]2 - [13C]H4(g) -26.10 -28.96 -2.86 [13C]H4 - [13C]O2(g) -3.03 -4.50 -1.47 [13C]O2 - [13C]O[18O](g) -5.41 -7.20 -1.79 [13C]O[18O] - [14C][18O]2(g) -18.42 -19.92 -1.50 [14C][18O]2 - [14C]H4(g) -36.13 -38.99 -2.86 [14C]H4 - [14C]O2(g) -13.05 -14.52 -1.47 [14C]O2 - [14C]O[18O](g) -15.44 -17.22 -1.79 [14C]O[18O] - [18O]2(g) -64.76 -67.05 -2.29 [18O]2 - C[18O]2(g) -6.43 -7.94 -1.50 C[18O]2 - Ca[13C][18O]3(s) -12.41 -4.25 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -6.56 1.15 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -4.35 3.85 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -9.25 -1.55 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.43 -14.28 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.58 -8.88 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.37 -6.18 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.27 -11.58 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -10.45 -2.29 8.16 CaC[18O]3 - CaCO2[18O](s) -4.60 3.11 7.71 CaCO2[18O] - CaCO[18O]2(s) -7.29 0.41 7.70 CaCO[18O]2 - Calcite -2.39 -10.87 -8.48 CaCO3 - CH4(g) -24.14 -27.00 -2.86 CH4 - CO2(g) -1.07 -2.54 -1.47 CO2 - CO[18O](g) -3.45 -5.24 -1.79 CO[18O] - H2(g) -12.21 -15.36 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -58.76 -61.65 -2.89 O2 - O[18O](g) -61.46 -64.35 -2.89 O[18O] - - -Reaction step 2. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2 1.0000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 0.00e+000 - Calcite 0.00e+000 0.00e+000 0.00e+000 - CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9982 permil - R(13C) 1.09688e-002 -18.909 permil - R(14C) 9.21264e-013 78.346 pmc - R(18O) H2O(l) 1.99517e-003 -5.0019 permil - R(18O) OH- 1.92120e-003 -41.889 permil - R(18O) H3O+ 2.04131e-003 18.006 permil - R(18O) O2(aq) 1.99517e-003 -5.0019 permil - R(13C) CO2(aq) 1.09260e-002 -22.736 permil - R(14C) CO2(aq) 9.14074e-013 77.735 pmc - R(18O) CO2(aq) 2.07914e-003 36.872 permil - R(18O) HCO3- 1.99517e-003 -5.0019 permil - R(13C) HCO3- 1.10211e-002 -14.234 permil - R(14C) HCO3- 9.30048e-013 79.093 pmc - R(18O) CO3-2 1.99517e-003 -5.0019 permil - R(13C) CO3-2 1.10052e-002 -15.648 permil - R(14C) CO3-2 9.27381e-013 78.866 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2402e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.4409e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -2.0765e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 4.408e-003 4.396e-003 - Ca 1.003e-003 1.000e-003 - [13C] 4.835e-005 4.821e-005 - [14C] 4.061e-015 4.049e-015 - [18O] 1.109e-001 1.105e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.235 Charge balance - pe = 11.683 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 2.970e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 2.006e-003 - Total CO2 (mol/kg) = 4.408e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.408e-016 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.110126e+002 - Total O = 5.540564e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 6.146e-007 5.816e-007 -6.211 -6.235 -0.024 (0) - OH- 1.821e-008 1.714e-008 -7.740 -7.766 -0.026 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -121.566 -121.565 0.000 (0) -C(4) 4.408e-003 - CO2 2.414e-003 2.416e-003 -2.617 -2.617 0.000 (0) - HCO3- 1.953e-003 1.840e-003 -2.709 -2.735 -0.026 (0) - CaHCO3+ 1.936e-005 1.827e-005 -4.713 -4.738 -0.025 (0) - CO[18O] 1.004e-005 1.005e-005 -4.998 -4.998 0.000 (0) - HCO[18O]O- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) - HCO2[18O]- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) - HC[18O]O2- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) - CaCO3 1.934e-007 1.935e-007 -6.714 -6.713 0.000 (0) - CO3-2 1.880e-007 1.481e-007 -6.726 -6.830 -0.104 (0) - CaHCO2[18O]+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) - CaHC[18O]O2+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) - CaHCO[18O]O+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) - C[18O]2 1.044e-008 1.044e-008 -7.981 -7.981 0.000 (0) - HCO[18O]2- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 (0) - HC[18O]O[18O]- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 (0) - HC[18O]2O- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 (0) -Ca 1.003e-003 - Ca+2 9.830e-004 7.781e-004 -3.007 -3.109 -0.102 (0) - CaHCO3+ 1.936e-005 1.827e-005 -4.713 -4.738 -0.025 (0) - CaH[13C]O3+ 2.134e-007 2.013e-007 -6.671 -6.696 -0.025 (0) - CaCO3 1.934e-007 1.935e-007 -6.714 -6.713 0.000 (0) - CaHCO2[18O]+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) - CaHC[18O]O2+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) - CaHCO[18O]O+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) - Ca[13C]O3 2.128e-009 2.130e-009 -8.672 -8.672 0.000 (0) - CaCO2[18O] 1.158e-009 1.158e-009 -8.936 -8.936 0.000 (0) -H(0) 2.068e-039 - H2 1.034e-039 1.035e-039 -38.985 -38.985 0.000 (0) -O(0) 7.779e-015 - O2 3.874e-015 3.877e-015 -14.412 -14.412 0.000 (0) - O[18O] 1.546e-017 1.547e-017 -16.811 -16.811 0.000 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -123.527 -123.527 0.000 (0) -[13C](4) 4.835e-005 - [13C]O2 2.638e-005 2.639e-005 -4.579 -4.578 0.000 (0) - H[13C]O3- 2.152e-005 2.027e-005 -4.667 -4.693 -0.026 (0) - CaH[13C]O3+ 2.134e-007 2.013e-007 -6.671 -6.696 -0.025 (0) - [13C]O[18O] 1.097e-007 1.098e-007 -6.960 -6.960 0.000 (0) - H[13C]O2[18O]- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 (0) - H[13C][18O]O2- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 (0) - H[13C]O[18O]O- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 (0) - Ca[13C]O3 2.128e-009 2.130e-009 -8.672 -8.672 0.000 (0) - [13C]O3-2 2.069e-009 1.629e-009 -8.684 -8.788 -0.104 (0) - CaH[13C]O2[18O]+ 4.258e-010 4.016e-010 -9.371 -9.396 -0.025 (0) - CaH[13C]O[18O]O+ 4.258e-010 4.016e-010 -9.371 -9.396 -0.025 (0) - CaH[13C][18O]O2+ 4.258e-010 4.016e-010 -9.371 -9.396 -0.025 (0) - [13C][18O]2 1.140e-010 1.141e-010 -9.943 -9.943 0.000 (0) - H[13C][18O]2O- 8.566e-011 8.070e-011 -10.067 -10.093 -0.026 (0) - H[13C][18O]O[18O]- 8.566e-011 8.070e-011 -10.067 -10.093 -0.026 (0) - H[13C]O[18O]2- 8.566e-011 8.070e-011 -10.067 -10.093 -0.026 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -133.605 -133.604 0.000 (0) -[14C](4) 4.061e-015 - [14C]O2 2.207e-015 2.208e-015 -14.656 -14.656 0.000 (0) - H[14C]O3- 1.816e-015 1.711e-015 -14.741 -14.767 -0.026 (0) - CaH[14C]O3+ 1.801e-017 1.699e-017 -16.745 -16.770 -0.025 (0) - [14C]O[18O] 9.176e-018 9.182e-018 -17.037 -17.037 0.000 (0) - H[14C]O[18O]O- 3.623e-018 3.413e-018 -17.441 -17.467 -0.026 (0) - H[14C]O2[18O]- 3.623e-018 3.413e-018 -17.441 -17.467 -0.026 (0) - H[14C][18O]O2- 3.623e-018 3.413e-018 -17.441 -17.467 -0.026 (0) - Ca[14C]O3 1.794e-019 1.795e-019 -18.746 -18.746 0.000 (0) - [14C]O3-2 1.743e-019 1.373e-019 -18.759 -18.862 -0.104 (0) - CaH[14C]O[18O]O+ 3.593e-020 3.389e-020 -19.445 -19.470 -0.025 (0) - CaH[14C]O2[18O]+ 3.593e-020 3.389e-020 -19.445 -19.470 -0.025 (0) - CaH[14C][18O]O2+ 3.593e-020 3.389e-020 -19.445 -19.470 -0.025 (0) - [14C][18O]2 9.539e-021 9.545e-021 -20.021 -20.020 0.000 (0) - H[14C][18O]O[18O]- 7.229e-021 6.810e-021 -20.141 -20.167 -0.026 (0) - H[14C][18O]2O- 7.229e-021 6.810e-021 -20.141 -20.167 -0.026 (0) - H[14C]O[18O]2- 7.229e-021 6.810e-021 -20.141 -20.167 -0.026 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - CO[18O] 1.004e-005 1.005e-005 -4.998 -4.998 0.000 (0) - HCO2[18O]- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) - HC[18O]O2- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) - HCO[18O]O- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) -[18O](0) 1.549e-017 - O[18O] 1.546e-017 1.547e-017 -16.811 -16.811 0.000 (0) - [18O]2 1.542e-020 1.543e-020 -19.812 -19.812 0.000 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.48 -9.98 -1.50 [13C][18O]2 - [13C]H4(g) -120.67 -123.53 -2.86 [13C]H4 - [13C]O2(g) -3.11 -4.58 -1.47 [13C]O2 - [13C]O[18O](g) -5.49 -7.28 -1.79 [13C]O[18O] - [14C][18O]2(g) -18.55 -20.06 -1.50 [14C][18O]2 - [14C]H4(g) -130.74 -133.60 -2.86 [14C]H4 - [14C]O2(g) -13.19 -14.66 -1.47 [14C]O2 - [14C]O[18O](g) -15.57 -17.36 -1.79 [14C]O[18O] - [18O]2(g) -17.52 -19.81 -2.29 [18O]2 - C[18O]2(g) -6.51 -8.02 -1.50 C[18O]2 - Ca[13C][18O]3(s) -11.48 -3.32 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -5.63 2.08 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -3.42 4.78 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -8.31 -0.62 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.55 -13.40 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.70 -8.00 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.49 -5.30 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.39 -10.70 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -9.52 -1.36 8.16 CaC[18O]3 - CaCO2[18O](s) -3.67 4.04 7.71 CaCO2[18O] - CaCO[18O]2(s) -6.36 1.34 7.70 CaCO[18O]2 - Calcite -1.46 -9.94 -8.48 CaCO3 - CH4(g) -118.71 -121.57 -2.86 CH4 - CO2(g) -1.15 -2.62 -1.47 CO2 - CO[18O](g) -3.53 -5.32 -1.79 CO[18O] - H2(g) -35.84 -38.99 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.52 -14.41 -2.89 O2 - O[18O](g) -14.22 -17.11 -2.89 O[18O] - - -Reaction step 3. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3 1.5000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 0.00e+000 - Calcite 0.00e+000 0.00e+000 0.00e+000 - CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9973 permil - R(13C) 1.09925e-002 -16.788 permil - R(14C) 8.28108e-013 70.424 pmc - R(18O) H2O(l) 1.99517e-003 -5.0002 permil - R(18O) OH- 1.92121e-003 -41.887 permil - R(18O) H3O+ 2.04131e-003 18.007 permil - R(18O) O2(aq) 1.99517e-003 -5.0002 permil - R(13C) CO2(aq) 1.09348e-002 -21.949 permil - R(14C) CO2(aq) 8.19422e-013 69.685 pmc - R(18O) CO2(aq) 2.07914e-003 36.873 permil - R(18O) HCO3- 1.99517e-003 -5.0002 permil - R(13C) HCO3- 1.10299e-002 -13.44 permil - R(14C) HCO3- 8.33742e-013 70.903 pmc - R(18O) CO3-2 1.99517e-003 -5.0002 permil - R(13C) CO3-2 1.10141e-002 -14.856 permil - R(14C) CO3-2 8.31350e-013 70.7 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2421e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -2.095e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 4.904e-003 4.890e-003 - Ca 1.504e-003 1.500e-003 - [13C] 5.391e-005 5.375e-005 - [14C] 4.061e-015 4.049e-015 - [18O] 1.109e-001 1.105e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.503 Charge balance - pe = 11.488 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 4.428e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 3.009e-003 - Total CO2 (mol/kg) = 4.904e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.496e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 - Total H = 1.110126e+002 - Total O = 5.540714e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 3.351e-007 3.139e-007 -6.475 -6.503 -0.028 (0) - OH- 3.415e-008 3.176e-008 -7.467 -7.498 -0.032 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -122.246 -122.246 0.000 (0) -C(4) 4.904e-003 - HCO3- 2.915e-003 2.713e-003 -2.535 -2.567 -0.031 (0) - CO2 1.921e-003 1.923e-003 -2.716 -2.716 0.000 (0) - CaHCO3+ 4.102e-005 3.825e-005 -4.387 -4.417 -0.030 (0) - CO[18O] 7.989e-006 7.997e-006 -5.097 -5.097 0.000 (0) - HCO2[18O]- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) - HC[18O]O2- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) - HCO[18O]O- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) - CaCO3 7.501e-007 7.509e-007 -6.125 -6.124 0.000 (0) - CO3-2 5.390e-007 4.046e-007 -6.268 -6.393 -0.125 (0) - CaHCO2[18O]+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) - CaHCO[18O]O+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) - CaHC[18O]O2+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) - HC[18O]2O- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 (0) - HCO[18O]2- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 (0) - HC[18O]O[18O]- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 (0) - C[18O]2 8.305e-009 8.314e-009 -8.081 -8.080 0.000 (0) -Ca 1.504e-003 - Ca+2 1.462e-003 1.105e-003 -2.835 -2.957 -0.122 (0) - CaHCO3+ 4.102e-005 3.825e-005 -4.387 -4.417 -0.030 (0) - CaCO3 7.501e-007 7.509e-007 -6.125 -6.124 0.000 (0) - CaH[13C]O3+ 4.525e-007 4.219e-007 -6.344 -6.375 -0.030 (0) - CaHCO2[18O]+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) - CaHC[18O]O2+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) - CaHCO[18O]O+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) - Ca[13C]O3 8.262e-009 8.270e-009 -8.083 -8.082 0.000 (0) - CaCO2[18O] 4.490e-009 4.494e-009 -8.348 -8.347 0.000 (0) -H(0) 1.479e-039 - H2 7.397e-040 7.405e-040 -39.131 -39.131 0.000 (0) -O(0) 1.519e-014 - O2 7.565e-015 7.573e-015 -14.121 -14.121 0.000 (0) - O[18O] 3.019e-017 3.022e-017 -16.520 -16.520 0.000 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -124.208 -124.207 0.000 (0) -[13C](4) 5.391e-005 - H[13C]O3- 3.215e-005 2.993e-005 -4.493 -4.524 -0.031 (0) - [13C]O2 2.101e-005 2.103e-005 -4.678 -4.677 0.000 (0) - CaH[13C]O3+ 4.525e-007 4.219e-007 -6.344 -6.375 -0.030 (0) - [13C]O[18O] 8.736e-008 8.745e-008 -7.059 -7.058 0.000 (0) - H[13C]O2[18O]- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 (0) - H[13C][18O]O2- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 (0) - H[13C]O[18O]O- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 (0) - Ca[13C]O3 8.262e-009 8.270e-009 -8.083 -8.082 0.000 (0) - [13C]O3-2 5.937e-009 4.456e-009 -8.226 -8.351 -0.125 (0) - CaH[13C]O[18O]O+ 9.027e-010 8.418e-010 -9.044 -9.075 -0.030 (0) - CaH[13C][18O]O2+ 9.027e-010 8.418e-010 -9.044 -9.075 -0.030 (0) - CaH[13C]O2[18O]+ 9.027e-010 8.418e-010 -9.044 -9.075 -0.030 (0) - H[13C]O[18O]2- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 (0) - H[13C][18O]2O- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 (0) - H[13C][18O]O[18O]- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 (0) - [13C][18O]2 9.082e-011 9.091e-011 -10.042 -10.041 0.000 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -134.333 -134.332 0.000 (0) -[14C](4) 4.061e-015 - H[14C]O3- 2.430e-015 2.262e-015 -14.614 -14.645 -0.031 (0) - [14C]O2 1.574e-015 1.576e-015 -14.803 -14.802 0.000 (0) - CaH[14C]O3+ 3.420e-017 3.189e-017 -16.466 -16.496 -0.030 (0) - [14C]O[18O] 6.547e-018 6.553e-018 -17.184 -17.184 0.000 (0) - H[14C]O[18O]O- 4.849e-018 4.513e-018 -17.314 -17.346 -0.031 (0) - H[14C]O2[18O]- 4.849e-018 4.513e-018 -17.314 -17.346 -0.031 (0) - H[14C][18O]O2- 4.849e-018 4.513e-018 -17.314 -17.346 -0.031 (0) - Ca[14C]O3 6.236e-019 6.242e-019 -18.205 -18.205 0.000 (0) - [14C]O3-2 4.481e-019 3.364e-019 -18.349 -18.473 -0.125 (0) - CaH[14C]O2[18O]+ 6.824e-020 6.363e-020 -19.166 -19.196 -0.030 (0) - CaH[14C][18O]O2+ 6.824e-020 6.363e-020 -19.166 -19.196 -0.030 (0) - CaH[14C]O[18O]O+ 6.824e-020 6.363e-020 -19.166 -19.196 -0.030 (0) - H[14C]O[18O]2- 9.674e-021 9.005e-021 -20.014 -20.046 -0.031 (0) - H[14C][18O]O[18O]- 9.674e-021 9.005e-021 -20.014 -20.046 -0.031 (0) - H[14C][18O]2O- 9.674e-021 9.005e-021 -20.014 -20.046 -0.031 (0) - [14C][18O]2 6.806e-021 6.813e-021 -20.167 -20.167 0.000 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - CO[18O] 7.989e-006 7.997e-006 -5.097 -5.097 0.000 (0) - HC[18O]O2- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) - HCO[18O]O- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) - HCO2[18O]- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) -[18O](0) 3.025e-017 - O[18O] 3.019e-017 3.022e-017 -16.520 -16.520 0.000 (0) - [18O]2 3.012e-020 3.015e-020 -19.521 -19.521 0.000 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.57 -10.08 -1.50 [13C][18O]2 - [13C]H4(g) -121.35 -124.21 -2.86 [13C]H4 - [13C]O2(g) -3.21 -4.68 -1.47 [13C]O2 - [13C]O[18O](g) -5.59 -7.38 -1.79 [13C]O[18O] - [14C][18O]2(g) -18.70 -20.20 -1.50 [14C][18O]2 - [14C]H4(g) -131.47 -134.33 -2.86 [14C]H4 - [14C]O2(g) -13.33 -14.80 -1.47 [14C]O2 - [14C]O[18O](g) -15.72 -17.50 -1.79 [14C]O[18O] - [18O]2(g) -17.23 -19.52 -2.29 [18O]2 - C[18O]2(g) -6.61 -8.12 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.89 -2.73 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -5.04 2.67 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -2.83 5.37 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -7.72 -0.03 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.01 -12.86 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.16 -7.46 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.95 -4.76 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.93 -0.77 8.16 CaC[18O]3 - CaCO2[18O](s) -3.08 4.63 7.71 CaCO2[18O] - CaCO[18O]2(s) -5.77 1.93 7.70 CaCO[18O]2 - Calcite -0.87 -9.35 -8.48 CaCO3 - CH4(g) -119.39 -122.25 -2.86 CH4 - CO2(g) -1.25 -2.72 -1.47 CO2 - CO[18O](g) -3.63 -5.42 -1.79 CO[18O] - H2(g) -35.98 -39.13 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.23 -14.12 -2.89 O2 - O[18O](g) -13.93 -16.82 -2.89 O[18O] - - -Reaction step 4. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4 2.0000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 0.00e+000 - Calcite 0.00e+000 0.00e+000 0.00e+000 - CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9963 permil - R(13C) 1.10119e-002 -15.056 permil - R(14C) 7.52061e-013 63.957 pmc - R(18O) H2O(l) 1.99518e-003 -4.9985 permil - R(18O) OH- 1.92121e-003 -41.886 permil - R(18O) H3O+ 2.04131e-003 18.009 permil - R(18O) O2(aq) 1.99518e-003 -4.9985 permil - R(13C) CO2(aq) 1.09420e-002 -21.306 permil - R(14C) CO2(aq) 7.42536e-013 63.147 pmc - R(18O) CO2(aq) 2.07914e-003 36.875 permil - R(18O) HCO3- 1.99518e-003 -4.9985 permil - R(13C) HCO3- 1.10372e-002 -12.791 permil - R(14C) HCO3- 7.55512e-013 64.25 pmc - R(18O) CO3-2 1.99518e-003 -4.9985 permil - R(13C) CO3-2 1.10214e-002 -14.208 permil - R(14C) CO3-2 7.53345e-013 64.066 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2439e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7115e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.400e-003 5.384e-003 - Ca 2.006e-003 2.000e-003 - [13C] 5.947e-005 5.929e-005 - [14C] 4.061e-015 4.049e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.750 Charge balance - pe = 11.260 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 5.871e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.012e-003 - Total CO2 (mol/kg) = 5.400e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.025e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 - Total H = 1.110126e+002 - Total O = 5.540863e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.914e-007 1.778e-007 -6.718 -6.750 -0.032 (0) - OH- 6.090e-008 5.607e-008 -7.215 -7.251 -0.036 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -122.525 -122.525 0.001 (0) -C(4) 5.400e-003 - HCO3- 3.868e-003 3.565e-003 -2.413 -2.448 -0.035 (0) - CO2 1.430e-003 1.432e-003 -2.845 -2.844 0.001 (0) - CaHCO3+ 6.931e-005 6.403e-005 -4.159 -4.194 -0.034 (0) - HCO2[18O]- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) - HC[18O]O2- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) - HCO[18O]O- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) - CO[18O] 5.945e-006 5.953e-006 -5.226 -5.225 0.001 (0) - CaCO3 2.216e-006 2.219e-006 -5.654 -5.654 0.001 (0) - CO3-2 1.300e-006 9.385e-007 -5.886 -6.028 -0.142 (0) - CaHCO2[18O]+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) - CaHC[18O]O2+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) - CaHCO[18O]O+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) - HC[18O]2O- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 (0) - HCO[18O]2- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 (0) - HC[18O]O[18O]- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 (0) - CaCO2[18O] 1.326e-008 1.328e-008 -7.877 -7.877 0.001 (0) - CO2[18O]-2 7.783e-009 5.618e-009 -8.109 -8.250 -0.142 (0) - C[18O]2 6.180e-009 6.189e-009 -8.209 -8.208 0.001 (0) -Ca 2.006e-003 - Ca+2 1.933e-003 1.407e-003 -2.714 -2.852 -0.138 (0) - CaHCO3+ 6.931e-005 6.403e-005 -4.159 -4.194 -0.034 (0) - CaCO3 2.216e-006 2.219e-006 -5.654 -5.654 0.001 (0) - CaH[13C]O3+ 7.650e-007 7.067e-007 -6.116 -6.151 -0.034 (0) - CaHCO2[18O]+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) - CaHC[18O]O2+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) - CaHCO[18O]O+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) - Ca[13C]O3 2.442e-008 2.445e-008 -7.612 -7.612 0.001 (0) - CaCO2[18O] 1.326e-008 1.328e-008 -7.877 -7.877 0.001 (0) -H(0) 1.356e-039 - H2 6.781e-040 6.790e-040 -39.169 -39.168 0.001 (0) -O(0) 1.806e-014 - O2 8.993e-015 9.005e-015 -14.046 -14.046 0.001 (0) - O[18O] 3.589e-017 3.593e-017 -16.445 -16.444 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -124.486 -124.486 0.001 (0) -[13C](4) 5.947e-005 - H[13C]O3- 4.269e-005 3.935e-005 -4.370 -4.405 -0.035 (0) - [13C]O2 1.564e-005 1.566e-005 -4.806 -4.805 0.001 (0) - CaH[13C]O3+ 7.650e-007 7.067e-007 -6.116 -6.151 -0.034 (0) - H[13C]O2[18O]- 8.518e-008 7.851e-008 -7.070 -7.105 -0.035 (0) - H[13C][18O]O2- 8.518e-008 7.851e-008 -7.070 -7.105 -0.035 (0) - H[13C]O[18O]O- 8.518e-008 7.851e-008 -7.070 -7.105 -0.035 (0) - [13C]O[18O] 6.505e-008 6.514e-008 -7.187 -7.186 0.001 (0) - Ca[13C]O3 2.442e-008 2.445e-008 -7.612 -7.612 0.001 (0) - [13C]O3-2 1.433e-008 1.034e-008 -7.844 -7.985 -0.142 (0) - CaH[13C][18O]O2+ 1.526e-009 1.410e-009 -8.816 -8.851 -0.034 (0) - CaH[13C]O2[18O]+ 1.526e-009 1.410e-009 -8.816 -8.851 -0.034 (0) - CaH[13C]O[18O]O+ 1.526e-009 1.410e-009 -8.816 -8.851 -0.034 (0) - H[13C]O[18O]2- 1.699e-010 1.566e-010 -9.770 -9.805 -0.035 (0) - H[13C][18O]2O- 1.699e-010 1.566e-010 -9.770 -9.805 -0.035 (0) - H[13C][18O]O[18O]- 1.699e-010 1.566e-010 -9.770 -9.805 -0.035 (0) - Ca[13C]O2[18O] 1.462e-010 1.464e-010 -9.835 -9.835 0.001 (0) - [13C]O2[18O]-2 8.578e-011 6.191e-011 -10.067 -10.208 -0.142 (0) - [13C][18O]2 6.763e-011 6.772e-011 -10.170 -10.169 0.001 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -134.654 -134.654 0.001 (0) -[14C](4) 4.061e-015 - H[14C]O3- 2.922e-015 2.694e-015 -14.534 -14.570 -0.035 (0) - [14C]O2 1.062e-015 1.063e-015 -14.974 -14.973 0.001 (0) - CaH[14C]O3+ 5.236e-017 4.837e-017 -16.281 -16.315 -0.034 (0) - H[14C][18O]O2- 5.831e-018 5.374e-018 -17.234 -17.270 -0.035 (0) - H[14C]O[18O]O- 5.831e-018 5.374e-018 -17.234 -17.270 -0.035 (0) - H[14C]O2[18O]- 5.831e-018 5.374e-018 -17.234 -17.270 -0.035 (0) - [14C]O[18O] 4.414e-018 4.420e-018 -17.355 -17.355 0.001 (0) - Ca[14C]O3 1.669e-018 1.671e-018 -17.777 -17.777 0.001 (0) - [14C]O3-2 9.796e-019 7.070e-019 -18.009 -18.151 -0.142 (0) - CaH[14C]O2[18O]+ 1.045e-019 9.651e-020 -18.981 -19.015 -0.034 (0) - CaH[14C][18O]O2+ 1.045e-019 9.651e-020 -18.981 -19.015 -0.034 (0) - CaH[14C]O[18O]O+ 1.045e-019 9.651e-020 -18.981 -19.015 -0.034 (0) - H[14C][18O]O[18O]- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 (0) - H[14C][18O]2O- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 (0) - H[14C]O[18O]2- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 (0) - Ca[14C]O2[18O] 9.991e-021 1.000e-020 -20.000 -20.000 0.001 (0) - [14C]O2[18O]-2 5.863e-021 4.232e-021 -20.232 -20.373 -0.142 (0) - [14C][18O]2 4.589e-021 4.595e-021 -20.338 -20.338 0.001 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) - HC[18O]O2- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) - HCO[18O]O- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) - CO[18O] 5.945e-006 5.953e-006 -5.226 -5.225 0.001 (0) - CaHCO2[18O]+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) - CaHCO[18O]O+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) - CaHC[18O]O2+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) -[18O](0) 3.596e-017 - O[18O] 3.589e-017 3.593e-017 -16.445 -16.444 0.001 (0) - [18O]2 3.580e-020 3.585e-020 -19.446 -19.446 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.70 -10.21 -1.50 [13C][18O]2 - [13C]H4(g) -121.63 -124.49 -2.86 [13C]H4 - [13C]O2(g) -3.34 -4.81 -1.47 [13C]O2 - [13C]O[18O](g) -5.72 -7.51 -1.79 [13C]O[18O] - [14C][18O]2(g) -18.87 -20.37 -1.50 [14C][18O]2 - [14C]H4(g) -131.79 -134.65 -2.86 [14C]H4 - [14C]O2(g) -13.50 -14.97 -1.47 [14C]O2 - [14C]O[18O](g) -15.89 -17.67 -1.79 [14C]O[18O] - [18O]2(g) -17.16 -19.45 -2.29 [18O]2 - C[18O]2(g) -6.74 -8.24 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.42 -2.26 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.57 3.14 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -2.36 5.84 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -7.25 0.44 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.58 -12.43 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.73 -7.03 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.52 -4.33 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.42 -9.73 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.46 -0.30 8.16 CaC[18O]3 - CaCO2[18O](s) -2.61 5.10 7.71 CaCO2[18O] - CaCO[18O]2(s) -5.30 2.40 7.70 CaCO[18O]2 - Calcite -0.40 -8.88 -8.48 CaCO3 - CH4(g) -119.66 -122.52 -2.86 CH4 - CO2(g) -1.38 -2.84 -1.47 CO2 - CO[18O](g) -3.76 -5.54 -1.79 CO[18O] - H2(g) -36.02 -39.17 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.15 -14.05 -2.89 O2 - O[18O](g) -13.85 -16.75 -2.89 O[18O] - - -Reaction step 5. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 5 2.5000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.60e-005 - Calcite 5.50e-005 5.50e-005 9.83e-001 - CaCO2[18O](s) 3.39e-007 3.39e-007 6.05e-003 - CaCO[18O]2(s) 6.96e-010 6.96e-010 1.24e-005 - CaC[18O]3(s) 4.76e-013 4.76e-013 8.50e-009 - Ca[13C]O3(s) 6.09e-007 6.09e-007 1.09e-002 - Ca[13C]O2[18O](s) 3.75e-009 3.75e-009 6.70e-005 - Ca[13C]O[18O]2(s) 7.70e-012 7.70e-012 1.37e-007 - Ca[13C][18O]3(s) 5.27e-015 5.27e-015 9.41e-011 - Ca[14C]O3(s) 3.82e-017 3.82e-017 6.82e-013 - Ca[14C]O2[18O](s) 2.35e-019 2.35e-019 4.20e-015 - Ca[14C]O[18O]2(s) 4.82e-022 4.82e-022 8.62e-018 - Ca[14C][18O]3(s) 3.30e-025 3.29e-025 5.90e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9955 permil - R(13C) 1.10276e-002 -13.647 permil - R(14C) 6.88762e-013 58.574 pmc - R(18O) H2O(l) 1.99518e-003 -4.997 permil - R(18O) OH- 1.92121e-003 -41.884 permil - R(18O) H3O+ 2.04132e-003 18.011 permil - R(18O) O2(aq) 1.99518e-003 -4.997 permil - R(13C) CO2(aq) 1.09487e-002 -20.706 permil - R(14C) CO2(aq) 6.78931e-013 57.738 pmc - R(18O) CO2(aq) 2.07915e-003 36.877 permil - R(18O) HCO3- 1.99518e-003 -4.997 permil - R(13C) HCO3- 1.10440e-002 -12.187 permil - R(14C) HCO3- 6.90796e-013 58.747 pmc - R(18O) CO3-2 1.99518e-003 -4.997 permil - R(13C) CO3-2 1.10281e-002 -13.604 permil - R(14C) CO3-2 6.88815e-013 58.578 pmc - R(18O) Calcite 2.05262e-003 23.649 permil - R(13C) Calcite 1.10658e-002 -10.23 permil - R(14C) Calcite 6.93535e-013 58.98 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2741e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 0 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7106e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.841e-003 5.824e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.441e-005 6.422e-005 - [14C] 4.023e-015 4.011e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.089 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.841e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.025e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.223 -123.223 0.001 (0) -C(4) 5.841e-003 - HCO3- 4.704e-003 4.304e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.976e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.802e-006 1.963e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.097e-006 1.006e-006 -5.960 -5.997 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.023e-008 6.033e-008 -7.220 -7.219 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 9.929e-040 - H2 4.965e-040 4.973e-040 -39.304 -39.303 0.001 (0) -O(0) 3.366e-014 - O2 1.676e-014 1.679e-014 -13.776 -13.775 0.001 (0) - O[18O] 6.689e-017 6.700e-017 -16.175 -16.174 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.184 -125.183 0.001 (0) -[13C](4) 6.441e-005 - H[13C]O3- 5.195e-005 4.753e-005 -4.284 -4.323 -0.039 (0) - [13C]O2 1.090e-005 1.092e-005 -4.962 -4.962 0.001 (0) - CaH[13C]O3+ 1.097e-006 1.006e-006 -5.960 -5.997 -0.037 (0) - H[13C][18O]O2- 1.037e-007 9.483e-008 -6.984 -7.023 -0.039 (0) - H[13C]O[18O]O- 1.037e-007 9.483e-008 -6.984 -7.023 -0.039 (0) - H[13C]O2[18O]- 1.037e-007 9.483e-008 -6.984 -7.023 -0.039 (0) - Ca[13C]O3 6.023e-008 6.033e-008 -7.220 -7.219 0.001 (0) - [13C]O[18O] 4.534e-008 4.542e-008 -7.343 -7.343 0.001 (0) - [13C]O3-2 3.090e-008 2.164e-008 -7.510 -7.665 -0.155 (0) - CaH[13C][18O]O2+ 2.189e-009 2.008e-009 -8.660 -8.697 -0.037 (0) - CaH[13C]O2[18O]+ 2.189e-009 2.008e-009 -8.660 -8.697 -0.037 (0) - CaH[13C]O[18O]O+ 2.189e-009 2.008e-009 -8.660 -8.697 -0.037 (0) - Ca[13C]O2[18O] 3.605e-010 3.611e-010 -9.443 -9.442 0.001 (0) - H[13C][18O]O[18O]- 2.068e-010 1.892e-010 -9.684 -9.723 -0.039 (0) - H[13C][18O]2O- 2.068e-010 1.892e-010 -9.684 -9.723 -0.039 (0) - H[13C]O[18O]2- 2.068e-010 1.892e-010 -9.684 -9.723 -0.039 (0) - [13C]O2[18O]-2 1.849e-010 1.295e-010 -9.733 -9.888 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.392 -135.391 0.001 (0) -[14C](4) 4.023e-015 - H[14C]O3- 3.250e-015 2.973e-015 -14.488 -14.527 -0.039 (0) - [14C]O2 6.762e-016 6.773e-016 -15.170 -15.169 0.001 (0) - CaH[14C]O3+ 6.862e-017 6.295e-017 -16.164 -16.201 -0.037 (0) - H[14C][18O]O2- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 (0) - H[14C]O[18O]O- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 (0) - H[14C]O2[18O]- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 (0) - Ca[14C]O3 3.762e-018 3.768e-018 -17.425 -17.424 0.001 (0) - [14C]O[18O] 2.812e-018 2.816e-018 -17.551 -17.550 0.001 (0) - [14C]O3-2 1.930e-018 1.352e-018 -17.715 -17.869 -0.155 (0) - CaH[14C]O2[18O]+ 1.369e-019 1.256e-019 -18.864 -18.901 -0.037 (0) - CaH[14C][18O]O2+ 1.369e-019 1.256e-019 -18.864 -18.901 -0.037 (0) - CaH[14C]O[18O]O+ 1.369e-019 1.256e-019 -18.864 -18.901 -0.037 (0) - Ca[14C]O2[18O] 2.252e-020 2.255e-020 -19.648 -19.647 0.001 (0) - H[14C]O[18O]2- 1.294e-020 1.183e-020 -19.888 -19.927 -0.039 (0) - H[14C][18O]2O- 1.294e-020 1.183e-020 -19.888 -19.927 -0.039 (0) - H[14C][18O]O[18O]- 1.294e-020 1.183e-020 -19.888 -19.927 -0.039 (0) - [14C]O2[18O]-2 1.155e-020 8.092e-021 -19.937 -20.092 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 6.702e-017 - O[18O] 6.689e-017 6.700e-017 -16.175 -16.174 0.001 (0) - [18O]2 6.673e-020 6.684e-020 -19.176 -19.175 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.32 -125.18 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.07 -20.57 -1.50 [14C][18O]2 - [14C]H4(g) -132.53 -135.39 -2.86 [14C]H4 - [14C]O2(g) -13.70 -15.17 -1.47 [14C]O2 - [14C]O[18O](g) -16.08 -17.87 -1.79 [14C]O[18O] - [18O]2(g) -16.88 -19.17 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.23 -12.07 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.38 -6.67 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.17 -3.97 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.06 -9.37 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.36 -123.22 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.15 -39.30 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.88 -13.77 -2.89 O2 - O[18O](g) -13.58 -16.47 -2.89 O[18O] - - -Reaction step 6. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 6 3.0000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.56e-004 - Calcite 5.47e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.37e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.91e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.73e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 6.05e-006 5.44e-006 1.09e-002 - Ca[13C]O2[18O](s) 3.73e-008 3.35e-008 6.70e-005 - Ca[13C]O[18O]2(s) 7.65e-011 6.88e-011 1.38e-007 - Ca[13C][18O]3(s) 5.24e-014 4.71e-014 9.42e-011 - Ca[14C]O3(s) 3.49e-016 3.11e-016 6.29e-013 - Ca[14C]O2[18O](s) 2.15e-018 1.92e-018 3.87e-015 - Ca[14C]O[18O]2(s) 4.42e-021 3.93e-021 7.94e-018 - Ca[14C][18O]3(s) 3.02e-024 2.69e-024 5.44e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9954 permil - R(13C) 1.10383e-002 -12.693 permil - R(14C) 6.34987e-013 54.001 pmc - R(18O) H2O(l) 1.99518e-003 -4.9969 permil - R(18O) OH- 1.92121e-003 -41.884 permil - R(18O) H3O+ 2.04132e-003 18.011 permil - R(18O) O2(aq) 1.99518e-003 -4.9969 permil - R(13C) CO2(aq) 1.09593e-002 -19.759 permil - R(14C) CO2(aq) 6.25925e-013 53.23 pmc - R(18O) CO2(aq) 2.07915e-003 36.877 permil - R(18O) HCO3- 1.99518e-003 -4.9969 permil - R(13C) HCO3- 1.10546e-002 -11.231 permil - R(14C) HCO3- 6.36863e-013 54.16 pmc - R(18O) CO3-2 1.99518e-003 -4.9969 permil - R(13C) CO3-2 1.10388e-002 -12.65 permil - R(14C) CO3-2 6.35036e-013 54.005 pmc - R(18O) Calcite 2.05262e-003 23.649 permil - R(13C) Calcite 1.10765e-002 -9.2726 permil - R(14C) Calcite 6.39388e-013 54.375 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2656e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6852e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.841e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.447e-005 6.428e-005 - [14C] 3.709e-015 3.698e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.127 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.841e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.790e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.529 -123.528 0.001 (0) -C(4) 5.841e-003 - HCO3- 4.704e-003 4.304e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.098e-006 1.007e-006 -5.959 -5.997 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.028e-008 6.038e-008 -7.220 -7.219 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 8.327e-040 - H2 4.163e-040 4.170e-040 -39.381 -39.380 0.001 (0) -O(0) 4.786e-014 - O2 2.383e-014 2.387e-014 -13.623 -13.622 0.001 (0) - O[18O] 9.511e-017 9.526e-017 -16.022 -16.021 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.489 -125.489 0.001 (0) -[13C](4) 6.447e-005 - H[13C]O3- 5.200e-005 4.757e-005 -4.284 -4.323 -0.039 (0) - [13C]O2 1.091e-005 1.093e-005 -4.962 -4.961 0.001 (0) - CaH[13C]O3+ 1.098e-006 1.007e-006 -5.959 -5.997 -0.037 (0) - H[13C]O[18O]O- 1.038e-007 9.492e-008 -6.984 -7.023 -0.039 (0) - H[13C]O2[18O]- 1.038e-007 9.492e-008 -6.984 -7.023 -0.039 (0) - H[13C][18O]O2- 1.038e-007 9.492e-008 -6.984 -7.023 -0.039 (0) - Ca[13C]O3 6.028e-008 6.038e-008 -7.220 -7.219 0.001 (0) - [13C]O[18O] 4.539e-008 4.546e-008 -7.343 -7.342 0.001 (0) - [13C]O3-2 3.092e-008 2.166e-008 -7.510 -7.664 -0.155 (0) - CaH[13C]O2[18O]+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 (0) - CaH[13C]O[18O]O+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 (0) - CaH[13C][18O]O2+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 (0) - Ca[13C]O2[18O] 3.608e-010 3.614e-010 -9.443 -9.442 0.001 (0) - H[13C][18O]O[18O]- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 (0) - H[13C][18O]2O- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 (0) - H[13C]O[18O]2- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 (0) - [13C]O2[18O]-2 1.851e-010 1.297e-010 -9.733 -9.887 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.733 -135.732 0.001 (0) -[14C](4) 3.709e-015 - H[14C]O3- 2.996e-015 2.741e-015 -14.523 -14.562 -0.039 (0) - [14C]O2 6.234e-016 6.244e-016 -15.205 -15.205 0.001 (0) - CaH[14C]O3+ 6.326e-017 5.803e-017 -16.199 -16.236 -0.037 (0) - H[14C][18O]O2- 5.977e-018 5.468e-018 -17.224 -17.262 -0.039 (0) - H[14C]O[18O]O- 5.977e-018 5.468e-018 -17.224 -17.262 -0.039 (0) - H[14C]O2[18O]- 5.977e-018 5.468e-018 -17.224 -17.262 -0.039 (0) - Ca[14C]O3 3.468e-018 3.474e-018 -17.460 -17.459 0.001 (0) - [14C]O[18O] 2.592e-018 2.596e-018 -17.586 -17.586 0.001 (0) - [14C]O3-2 1.779e-018 1.246e-018 -17.750 -17.904 -0.155 (0) - CaH[14C]O2[18O]+ 1.262e-019 1.158e-019 -18.899 -18.936 -0.037 (0) - CaH[14C][18O]O2+ 1.262e-019 1.158e-019 -18.899 -18.936 -0.037 (0) - CaH[14C]O[18O]O+ 1.262e-019 1.158e-019 -18.899 -18.936 -0.037 (0) - Ca[14C]O2[18O] 2.076e-020 2.079e-020 -19.683 -19.682 0.001 (0) - H[14C][18O]2O- 1.193e-020 1.091e-020 -19.924 -19.962 -0.039 (0) - H[14C][18O]O[18O]- 1.193e-020 1.091e-020 -19.924 -19.962 -0.039 (0) - H[14C]O[18O]2- 1.193e-020 1.091e-020 -19.924 -19.962 -0.039 (0) - [14C]O2[18O]-2 1.065e-020 7.460e-021 -19.973 -20.127 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 9.530e-017 - O[18O] 9.511e-017 9.526e-017 -16.022 -16.021 0.001 (0) - [18O]2 9.488e-020 9.503e-020 -19.023 -19.022 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.63 -125.49 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.10 -20.60 -1.50 [14C][18O]2 - [14C]H4(g) -132.87 -135.73 -2.86 [14C]H4 - [14C]O2(g) -13.74 -15.20 -1.47 [14C]O2 - [14C]O[18O](g) -16.12 -17.90 -1.79 [14C]O[18O] - [18O]2(g) -16.73 -19.02 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.26 -12.11 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.41 -6.71 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.20 -4.01 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.10 -9.41 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.67 -123.53 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.23 -39.38 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.73 -13.62 -2.89 O2 - O[18O](g) -13.43 -16.32 -2.89 O[18O] - - -Reaction step 7. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 7 3.5000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.06e-003 - Calcite 1.04e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 6.39e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.31e-008 6.21e-009 1.24e-005 - CaC[18O]3(s) 8.98e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.15e-005 5.45e-006 1.09e-002 - Ca[13C]O2[18O](s) 7.09e-008 3.36e-008 6.71e-005 - Ca[13C]O[18O]2(s) 1.45e-010 6.89e-011 1.38e-007 - Ca[13C][18O]3(s) 9.95e-014 4.72e-014 9.42e-011 - Ca[14C]O3(s) 6.16e-016 2.66e-016 5.83e-013 - Ca[14C]O2[18O](s) 3.79e-018 1.64e-018 3.59e-015 - Ca[14C]O[18O]2(s) 7.78e-021 3.36e-021 7.37e-018 - Ca[14C][18O]3(s) 5.32e-024 2.30e-024 5.04e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9952 permil - R(13C) 1.10474e-002 -11.877 permil - R(14C) 5.89002e-013 50.09 pmc - R(18O) H2O(l) 1.99518e-003 -4.9968 permil - R(18O) OH- 1.92121e-003 -41.884 permil - R(18O) H3O+ 2.04132e-003 18.011 permil - R(18O) O2(aq) 1.99518e-003 -4.9968 permil - R(13C) CO2(aq) 1.09684e-002 -18.949 permil - R(14C) CO2(aq) 5.80595e-013 49.375 pmc - R(18O) CO2(aq) 2.07915e-003 36.877 permil - R(18O) HCO3- 1.99518e-003 -4.9968 permil - R(13C) HCO3- 1.10638e-002 -10.413 permil - R(14C) HCO3- 5.90741e-013 50.238 pmc - R(18O) CO3-2 1.99518e-003 -4.9968 permil - R(13C) CO3-2 1.10479e-002 -11.834 permil - R(14C) CO3-2 5.89047e-013 50.094 pmc - R(18O) Calcite 2.05262e-003 23.649 permil - R(13C) Calcite 1.10857e-002 -8.4535 permil - R(14C) Calcite 5.93084e-013 50.437 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2364e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.5503e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5794e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.452e-005 6.433e-005 - [14C] 3.440e-015 3.430e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.169 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.806e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 8 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.866 -123.865 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.304e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.099e-006 1.008e-006 -5.959 -5.996 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.033e-008 6.043e-008 -7.219 -7.219 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.860e-040 - H2 3.430e-040 3.436e-040 -39.465 -39.464 0.001 (0) -O(0) 7.050e-014 - O2 3.511e-014 3.517e-014 -13.455 -13.454 0.001 (0) - O[18O] 1.401e-016 1.403e-016 -15.854 -15.853 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.825 -125.825 0.001 (0) -[13C](4) 6.452e-005 - H[13C]O3- 5.204e-005 4.761e-005 -4.284 -4.322 -0.039 (0) - [13C]O2 1.092e-005 1.094e-005 -4.962 -4.961 0.001 (0) - CaH[13C]O3+ 1.099e-006 1.008e-006 -5.959 -5.996 -0.037 (0) - H[13C]O2[18O]- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 (0) - H[13C][18O]O2- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 (0) - H[13C]O[18O]O- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 (0) - Ca[13C]O3 6.033e-008 6.043e-008 -7.219 -7.219 0.001 (0) - [13C]O[18O] 4.542e-008 4.550e-008 -7.343 -7.342 0.001 (0) - [13C]O3-2 3.095e-008 2.168e-008 -7.509 -7.664 -0.155 (0) - CaH[13C]O[18O]O+ 2.193e-009 2.011e-009 -8.659 -8.696 -0.037 (0) - CaH[13C][18O]O2+ 2.193e-009 2.011e-009 -8.659 -8.696 -0.037 (0) - CaH[13C]O2[18O]+ 2.193e-009 2.011e-009 -8.659 -8.696 -0.037 (0) - Ca[13C]O2[18O] 3.611e-010 3.617e-010 -9.442 -9.442 0.001 (0) - H[13C][18O]O[18O]- 2.072e-010 1.895e-010 -9.684 -9.722 -0.039 (0) - H[13C][18O]2O- 2.072e-010 1.895e-010 -9.684 -9.722 -0.039 (0) - H[13C]O[18O]2- 2.072e-010 1.895e-010 -9.684 -9.722 -0.039 (0) - [13C]O2[18O]-2 1.853e-010 1.298e-010 -9.732 -9.887 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.102 -136.101 0.001 (0) -[14C](4) 3.440e-015 - H[14C]O3- 2.779e-015 2.542e-015 -14.556 -14.595 -0.039 (0) - [14C]O2 5.782e-016 5.792e-016 -15.238 -15.237 0.001 (0) - CaH[14C]O3+ 5.868e-017 5.383e-017 -16.232 -16.269 -0.037 (0) - H[14C][18O]O2- 5.544e-018 5.072e-018 -17.256 -17.295 -0.039 (0) - H[14C]O[18O]O- 5.544e-018 5.072e-018 -17.256 -17.295 -0.039 (0) - H[14C]O2[18O]- 5.544e-018 5.072e-018 -17.256 -17.295 -0.039 (0) - Ca[14C]O3 3.217e-018 3.222e-018 -17.493 -17.492 0.001 (0) - [14C]O[18O] 2.404e-018 2.408e-018 -17.619 -17.618 0.001 (0) - [14C]O3-2 1.650e-018 1.156e-018 -17.782 -17.937 -0.155 (0) - CaH[14C]O2[18O]+ 1.171e-019 1.074e-019 -18.932 -18.969 -0.037 (0) - CaH[14C][18O]O2+ 1.171e-019 1.074e-019 -18.932 -18.969 -0.037 (0) - CaH[14C]O[18O]O+ 1.171e-019 1.074e-019 -18.932 -18.969 -0.037 (0) - Ca[14C]O2[18O] 1.925e-020 1.929e-020 -19.715 -19.715 0.001 (0) - H[14C][18O]O[18O]- 1.106e-020 1.012e-020 -19.956 -19.995 -0.039 (0) - H[14C]O[18O]2- 1.106e-020 1.012e-020 -19.956 -19.995 -0.039 (0) - H[14C][18O]2O- 1.106e-020 1.012e-020 -19.956 -19.995 -0.039 (0) - [14C]O2[18O]-2 9.877e-021 6.919e-021 -20.005 -20.160 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.404e-016 - O[18O] 1.401e-016 1.403e-016 -15.854 -15.853 0.001 (0) - [18O]2 1.398e-019 1.400e-019 -18.855 -18.854 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.96 -125.82 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.13 -20.64 -1.50 [14C][18O]2 - [14C]H4(g) -133.24 -136.10 -2.86 [14C]H4 - [14C]O2(g) -13.77 -15.24 -1.47 [14C]O2 - [14C]O[18O](g) -16.15 -17.94 -1.79 [14C]O[18O] - [18O]2(g) -16.56 -18.85 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.30 -12.14 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.44 -6.74 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.23 -4.04 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.13 -9.44 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.00 -123.86 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.31 -39.46 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.56 -13.45 -2.89 O2 - O[18O](g) -13.26 -16.15 -2.89 O[18O] - - -Reaction step 8. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 8 4.0000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.56e-003 - Calcite 1.53e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 9.42e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.93e-008 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.32e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.70e-005 5.46e-006 1.09e-002 - Ca[13C]O2[18O](s) 1.04e-007 3.36e-008 6.71e-005 - Ca[13C]O[18O]2(s) 2.14e-010 6.90e-011 1.38e-007 - Ca[13C][18O]3(s) 1.47e-013 4.72e-014 9.43e-011 - Ca[14C]O3(s) 8.46e-016 2.30e-016 5.44e-013 - Ca[14C]O2[18O](s) 5.21e-018 1.42e-018 3.35e-015 - Ca[14C]O[18O]2(s) 1.07e-020 2.91e-021 6.87e-018 - Ca[14C][18O]3(s) 7.32e-024 1.99e-024 4.70e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9951 permil - R(13C) 1.10553e-002 -11.171 permil - R(14C) 5.49227e-013 46.707 pmc - R(18O) H2O(l) 1.99518e-003 -4.9966 permil - R(18O) OH- 1.92121e-003 -41.884 permil - R(18O) H3O+ 2.04132e-003 18.011 permil - R(18O) O2(aq) 1.99518e-003 -4.9966 permil - R(13C) CO2(aq) 1.09762e-002 -18.247 permil - R(14C) CO2(aq) 5.41388e-013 46.041 pmc - R(18O) CO2(aq) 2.07915e-003 36.877 permil - R(18O) HCO3- 1.99518e-003 -4.9966 permil - R(13C) HCO3- 1.10717e-002 -9.7061 permil - R(14C) HCO3- 5.50849e-013 46.845 pmc - R(18O) CO3-2 1.99518e-003 -4.9966 permil - R(13C) CO3-2 1.10558e-002 -11.127 permil - R(14C) CO3-2 5.49269e-013 46.711 pmc - R(18O) Calcite 2.05262e-003 23.65 permil - R(13C) Calcite 1.10936e-002 -7.7446 permil - R(14C) Calcite 5.53033e-013 47.031 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2811e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.3283e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6763e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.457e-005 6.438e-005 - [14C] 3.208e-015 3.198e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.196 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.803e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.078 -124.077 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.100e-006 1.009e-006 -5.959 -5.996 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.038e-008 6.048e-008 -7.219 -7.218 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.072e-040 - H2 3.036e-040 3.041e-040 -39.518 -39.517 0.001 (0) -O(0) 9.001e-014 - O2 4.483e-014 4.490e-014 -13.348 -13.348 0.001 (0) - O[18O] 1.789e-016 1.792e-016 -15.747 -15.747 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.037 -126.037 0.001 (0) -[13C](4) 6.457e-005 - H[13C]O3- 5.208e-005 4.765e-005 -4.283 -4.322 -0.039 (0) - [13C]O2 1.093e-005 1.095e-005 -4.961 -4.961 0.001 (0) - CaH[13C]O3+ 1.100e-006 1.009e-006 -5.959 -5.996 -0.037 (0) - H[13C][18O]O2- 1.039e-007 9.506e-008 -6.983 -7.022 -0.039 (0) - H[13C]O[18O]O- 1.039e-007 9.506e-008 -6.983 -7.022 -0.039 (0) - H[13C]O2[18O]- 1.039e-007 9.506e-008 -6.983 -7.022 -0.039 (0) - Ca[13C]O3 6.038e-008 6.048e-008 -7.219 -7.218 0.001 (0) - [13C]O[18O] 4.545e-008 4.553e-008 -7.342 -7.342 0.001 (0) - [13C]O3-2 3.097e-008 2.170e-008 -7.509 -7.664 -0.155 (0) - CaH[13C][18O]O2+ 2.194e-009 2.013e-009 -8.659 -8.696 -0.037 (0) - CaH[13C]O2[18O]+ 2.194e-009 2.013e-009 -8.659 -8.696 -0.037 (0) - CaH[13C]O[18O]O+ 2.194e-009 2.013e-009 -8.659 -8.696 -0.037 (0) - Ca[13C]O2[18O] 3.614e-010 3.620e-010 -9.442 -9.441 0.001 (0) - H[13C][18O]O[18O]- 2.073e-010 1.897e-010 -9.683 -9.722 -0.039 (0) - H[13C][18O]2O- 2.073e-010 1.897e-010 -9.683 -9.722 -0.039 (0) - H[13C]O[18O]2- 2.073e-010 1.897e-010 -9.683 -9.722 -0.039 (0) - [13C]O2[18O]-2 1.854e-010 1.299e-010 -9.732 -9.886 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.344 -136.344 0.001 (0) -[14C](4) 3.208e-015 - H[14C]O3- 2.591e-015 2.371e-015 -14.587 -14.625 -0.039 (0) - [14C]O2 5.392e-016 5.401e-016 -15.268 -15.268 0.001 (0) - CaH[14C]O3+ 5.472e-017 5.019e-017 -16.262 -16.299 -0.037 (0) - H[14C][18O]O2- 5.170e-018 4.730e-018 -17.287 -17.325 -0.039 (0) - H[14C]O[18O]O- 5.170e-018 4.730e-018 -17.287 -17.325 -0.039 (0) - H[14C]O2[18O]- 5.170e-018 4.730e-018 -17.287 -17.325 -0.039 (0) - Ca[14C]O3 3.000e-018 3.005e-018 -17.523 -17.522 0.001 (0) - [14C]O[18O] 2.242e-018 2.246e-018 -17.649 -17.649 0.001 (0) - [14C]O3-2 1.539e-018 1.078e-018 -17.813 -17.967 -0.155 (0) - CaH[14C]O2[18O]+ 1.092e-019 1.001e-019 -18.962 -18.999 -0.037 (0) - CaH[14C][18O]O2+ 1.092e-019 1.001e-019 -18.962 -18.999 -0.037 (0) - CaH[14C]O[18O]O+ 1.092e-019 1.001e-019 -18.962 -18.999 -0.037 (0) - Ca[14C]O2[18O] 1.795e-020 1.798e-020 -19.746 -19.745 0.001 (0) - H[14C]O[18O]2- 1.031e-020 9.437e-021 -19.987 -20.025 -0.039 (0) - H[14C][18O]2O- 1.031e-020 9.437e-021 -19.987 -20.025 -0.039 (0) - H[14C][18O]O[18O]- 1.031e-020 9.437e-021 -19.987 -20.025 -0.039 (0) - [14C]O2[18O]-2 9.210e-021 6.452e-021 -20.036 -20.190 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.792e-016 - O[18O] 1.789e-016 1.792e-016 -15.747 -15.747 0.001 (0) - [18O]2 1.784e-019 1.787e-019 -18.748 -18.748 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.18 -126.04 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.16 -20.67 -1.50 [14C][18O]2 - [14C]H4(g) -133.48 -136.34 -2.86 [14C]H4 - [14C]O2(g) -13.80 -15.27 -1.47 [14C]O2 - [14C]O[18O](g) -16.18 -17.97 -1.79 [14C]O[18O] - [18O]2(g) -16.46 -18.75 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.33 -12.17 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.48 -6.77 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.26 -4.07 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.16 -9.47 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.22 -124.08 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.37 -39.52 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.46 -13.35 -2.89 O2 - O[18O](g) -13.16 -16.05 -2.89 O[18O] - - -Reaction step 9. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 9 4.5000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.06e-003 - Calcite 2.02e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.24e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.55e-008 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.75e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.24e-005 5.47e-006 1.09e-002 - Ca[13C]O2[18O](s) 1.38e-007 3.37e-008 6.72e-005 - Ca[13C]O[18O]2(s) 2.84e-010 6.91e-011 1.38e-007 - Ca[13C][18O]3(s) 1.94e-013 4.73e-014 9.44e-011 - Ca[14C]O3(s) 1.05e-015 2.01e-016 5.09e-013 - Ca[14C]O2[18O](s) 6.45e-018 1.24e-018 3.14e-015 - Ca[14C]O[18O]2(s) 1.32e-020 2.54e-021 6.44e-018 - Ca[14C][18O]3(s) 9.05e-024 1.74e-024 4.40e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.995 permil - R(13C) 1.10622e-002 -10.553 permil - R(14C) 5.14484e-013 43.753 pmc - R(18O) H2O(l) 1.99518e-003 -4.9965 permil - R(18O) OH- 1.92121e-003 -41.884 permil - R(18O) H3O+ 2.04132e-003 18.011 permil - R(18O) O2(aq) 1.99518e-003 -4.9965 permil - R(13C) CO2(aq) 1.09830e-002 -17.634 permil - R(14C) CO2(aq) 5.07141e-013 43.128 pmc - R(18O) CO2(aq) 2.07915e-003 36.877 permil - R(18O) HCO3- 1.99518e-003 -4.9965 permil - R(13C) HCO3- 1.10786e-002 -9.0879 permil - R(14C) HCO3- 5.16004e-013 43.882 pmc - R(18O) CO3-2 1.99518e-003 -4.9965 permil - R(13C) CO3-2 1.10627e-002 -10.51 permil - R(14C) CO3-2 5.14524e-013 43.756 pmc - R(18O) Calcite 2.05262e-003 23.65 permil - R(13C) Calcite 1.11005e-002 -7.1253 permil - R(14C) Calcite 5.18050e-013 44.056 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2375e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6167e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.461e-005 6.442e-005 - [14C] 3.005e-015 2.996e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.152 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.790e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.731 -123.730 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.100e-006 1.009e-006 -5.958 -5.996 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.041e-008 6.051e-008 -7.219 -7.218 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.413e-040 - H2 3.706e-040 3.712e-040 -39.431 -39.430 0.001 (0) -O(0) 6.039e-014 - O2 3.007e-014 3.012e-014 -13.522 -13.521 0.001 (0) - O[18O] 1.200e-016 1.202e-016 -15.921 -15.920 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.690 -125.690 0.001 (0) -[13C](4) 6.461e-005 - H[13C]O3- 5.211e-005 4.768e-005 -4.283 -4.322 -0.039 (0) - [13C]O2 1.094e-005 1.096e-005 -4.961 -4.960 0.001 (0) - CaH[13C]O3+ 1.100e-006 1.009e-006 -5.958 -5.996 -0.037 (0) - H[13C]O[18O]O- 1.040e-007 9.512e-008 -6.983 -7.022 -0.039 (0) - H[13C]O2[18O]- 1.040e-007 9.512e-008 -6.983 -7.022 -0.039 (0) - H[13C][18O]O2- 1.040e-007 9.512e-008 -6.983 -7.022 -0.039 (0) - Ca[13C]O3 6.041e-008 6.051e-008 -7.219 -7.218 0.001 (0) - [13C]O[18O] 4.548e-008 4.556e-008 -7.342 -7.341 0.001 (0) - [13C]O3-2 3.099e-008 2.171e-008 -7.509 -7.663 -0.155 (0) - CaH[13C]O2[18O]+ 2.196e-009 2.014e-009 -8.658 -8.696 -0.037 (0) - CaH[13C]O[18O]O+ 2.196e-009 2.014e-009 -8.658 -8.696 -0.037 (0) - CaH[13C][18O]O2+ 2.196e-009 2.014e-009 -8.658 -8.696 -0.037 (0) - Ca[13C]O2[18O] 3.616e-010 3.622e-010 -9.442 -9.441 0.001 (0) - H[13C][18O]O[18O]- 2.074e-010 1.898e-010 -9.683 -9.722 -0.039 (0) - H[13C][18O]2O- 2.074e-010 1.898e-010 -9.683 -9.722 -0.039 (0) - H[13C]O[18O]2- 2.074e-010 1.898e-010 -9.683 -9.722 -0.039 (0) - [13C]O2[18O]-2 1.855e-010 1.300e-010 -9.732 -9.886 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.026 -136.025 0.001 (0) -[14C](4) 3.005e-015 - H[14C]O3- 2.427e-015 2.221e-015 -14.615 -14.654 -0.039 (0) - [14C]O2 5.051e-016 5.059e-016 -15.297 -15.296 0.001 (0) - CaH[14C]O3+ 5.126e-017 4.702e-017 -16.290 -16.328 -0.037 (0) - H[14C][18O]O2- 4.843e-018 4.430e-018 -17.315 -17.354 -0.039 (0) - H[14C]O[18O]O- 4.843e-018 4.430e-018 -17.315 -17.354 -0.039 (0) - H[14C]O2[18O]- 4.843e-018 4.430e-018 -17.315 -17.354 -0.039 (0) - Ca[14C]O3 2.810e-018 2.814e-018 -17.551 -17.551 0.001 (0) - [14C]O[18O] 2.100e-018 2.104e-018 -17.678 -17.677 0.001 (0) - [14C]O3-2 1.441e-018 1.010e-018 -17.841 -17.996 -0.155 (0) - CaH[14C]O2[18O]+ 1.023e-019 9.381e-020 -18.990 -19.028 -0.037 (0) - CaH[14C][18O]O2+ 1.023e-019 9.381e-020 -18.990 -19.028 -0.037 (0) - CaH[14C]O[18O]O+ 1.023e-019 9.381e-020 -18.990 -19.028 -0.037 (0) - Ca[14C]O2[18O] 1.682e-020 1.685e-020 -19.774 -19.774 0.001 (0) - H[14C][18O]2O- 9.662e-021 8.840e-021 -20.015 -20.054 -0.039 (0) - H[14C][18O]O[18O]- 9.662e-021 8.840e-021 -20.015 -20.054 -0.039 (0) - H[14C]O[18O]2- 9.662e-021 8.840e-021 -20.015 -20.054 -0.039 (0) - [14C]O2[18O]-2 8.628e-021 6.044e-021 -20.064 -20.219 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.202e-016 - O[18O] 1.200e-016 1.202e-016 -15.921 -15.920 0.001 (0) - [18O]2 1.197e-019 1.199e-019 -18.922 -18.921 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.83 -125.69 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.19 -20.70 -1.50 [14C][18O]2 - [14C]H4(g) -133.17 -136.03 -2.86 [14C]H4 - [14C]O2(g) -13.83 -15.30 -1.47 [14C]O2 - [14C]O[18O](g) -16.21 -18.00 -1.79 [14C]O[18O] - [18O]2(g) -16.63 -18.92 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.36 -12.20 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.50 -6.80 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.29 -4.10 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.19 -9.50 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.87 -123.73 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.28 -39.43 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.63 -13.52 -2.89 O2 - O[18O](g) -13.33 -16.22 -2.89 O[18O] - - -Reaction step 10. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 10 5.0000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.56e-003 - Calcite 2.51e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.55e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.18e-008 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.17e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.79e-005 5.47e-006 1.09e-002 - Ca[13C]O2[18O](s) 1.72e-007 3.37e-008 6.72e-005 - Ca[13C]O[18O]2(s) 3.53e-010 6.92e-011 1.38e-007 - Ca[13C][18O]3(s) 2.41e-013 4.73e-014 9.44e-011 - Ca[14C]O3(s) 1.22e-015 1.77e-016 4.79e-013 - Ca[14C]O2[18O](s) 7.54e-018 1.09e-018 2.95e-015 - Ca[14C]O[18O]2(s) 1.55e-020 2.24e-021 6.05e-018 - Ca[14C][18O]3(s) 1.06e-023 1.53e-024 4.14e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9948 permil - R(13C) 1.10683e-002 -10.009 permil - R(14C) 4.83875e-013 41.15 pmc - R(18O) H2O(l) 1.99518e-003 -4.9963 permil - R(18O) OH- 1.92122e-003 -41.883 permil - R(18O) H3O+ 2.04132e-003 18.011 permil - R(18O) O2(aq) 1.99518e-003 -4.9963 permil - R(13C) CO2(aq) 1.09891e-002 -17.094 permil - R(14C) CO2(aq) 4.76969e-013 40.562 pmc - R(18O) CO2(aq) 2.07915e-003 36.877 permil - R(18O) HCO3- 1.99518e-003 -4.9963 permil - R(13C) HCO3- 1.10847e-002 -8.5432 permil - R(14C) HCO3- 4.85304e-013 41.271 pmc - R(18O) CO3-2 1.99518e-003 -4.9963 permil - R(13C) CO3-2 1.10688e-002 -9.966 permil - R(14C) CO3-2 4.83913e-013 41.153 pmc - R(18O) Calcite 2.05262e-003 23.65 permil - R(13C) Calcite 1.11066e-002 -6.5794 permil - R(14C) Calcite 4.87229e-013 41.435 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.27e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6913e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.464e-005 6.445e-005 - [14C] 2.826e-015 2.818e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.188 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.783e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.016 -124.015 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.101e-006 1.010e-006 -5.958 -5.996 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.045e-008 6.055e-008 -7.219 -7.218 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.292e-040 - H2 3.146e-040 3.151e-040 -39.502 -39.502 0.001 (0) -O(0) 8.383e-014 - O2 4.175e-014 4.182e-014 -13.379 -13.379 0.001 (0) - O[18O] 1.666e-016 1.669e-016 -15.778 -15.778 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.975 -125.974 0.001 (0) -[13C](4) 6.464e-005 - H[13C]O3- 5.214e-005 4.770e-005 -4.283 -4.321 -0.039 (0) - [13C]O2 1.094e-005 1.096e-005 -4.961 -4.960 0.001 (0) - CaH[13C]O3+ 1.101e-006 1.010e-006 -5.958 -5.996 -0.037 (0) - H[13C]O2[18O]- 1.040e-007 9.517e-008 -6.983 -7.021 -0.039 (0) - H[13C][18O]O2- 1.040e-007 9.517e-008 -6.983 -7.021 -0.039 (0) - H[13C]O[18O]O- 1.040e-007 9.517e-008 -6.983 -7.021 -0.039 (0) - Ca[13C]O3 6.045e-008 6.055e-008 -7.219 -7.218 0.001 (0) - [13C]O[18O] 4.551e-008 4.558e-008 -7.342 -7.341 0.001 (0) - [13C]O3-2 3.101e-008 2.172e-008 -7.509 -7.663 -0.155 (0) - CaH[13C]O[18O]O+ 2.197e-009 2.015e-009 -8.658 -8.696 -0.037 (0) - CaH[13C][18O]O2+ 2.197e-009 2.015e-009 -8.658 -8.696 -0.037 (0) - CaH[13C]O2[18O]+ 2.197e-009 2.015e-009 -8.658 -8.696 -0.037 (0) - Ca[13C]O2[18O] 3.618e-010 3.624e-010 -9.442 -9.441 0.001 (0) - H[13C][18O]O[18O]- 2.076e-010 1.899e-010 -9.683 -9.721 -0.039 (0) - H[13C][18O]2O- 2.076e-010 1.899e-010 -9.683 -9.721 -0.039 (0) - H[13C]O[18O]2- 2.076e-010 1.899e-010 -9.683 -9.721 -0.039 (0) - [13C]O2[18O]-2 1.856e-010 1.300e-010 -9.731 -9.886 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.337 -136.337 0.001 (0) -[14C](4) 2.826e-015 - H[14C]O3- 2.283e-015 2.088e-015 -14.642 -14.680 -0.039 (0) - [14C]O2 4.750e-016 4.758e-016 -15.323 -15.323 0.001 (0) - CaH[14C]O3+ 4.821e-017 4.422e-017 -16.317 -16.354 -0.037 (0) - H[14C][18O]O2- 4.555e-018 4.167e-018 -17.342 -17.380 -0.039 (0) - H[14C]O[18O]O- 4.555e-018 4.167e-018 -17.342 -17.380 -0.039 (0) - H[14C]O2[18O]- 4.555e-018 4.167e-018 -17.342 -17.380 -0.039 (0) - Ca[14C]O3 2.643e-018 2.647e-018 -17.578 -17.577 0.001 (0) - [14C]O[18O] 1.975e-018 1.978e-018 -17.704 -17.704 0.001 (0) - [14C]O3-2 1.356e-018 9.497e-019 -17.868 -18.022 -0.155 (0) - CaH[14C]O2[18O]+ 9.618e-020 8.823e-020 -19.017 -19.054 -0.037 (0) - CaH[14C][18O]O2+ 9.618e-020 8.823e-020 -19.017 -19.054 -0.037 (0) - CaH[14C]O[18O]O+ 9.618e-020 8.823e-020 -19.017 -19.054 -0.037 (0) - Ca[14C]O2[18O] 1.582e-020 1.584e-020 -19.801 -19.800 0.001 (0) - H[14C][18O]O[18O]- 9.087e-021 8.314e-021 -20.042 -20.080 -0.039 (0) - H[14C]O[18O]2- 9.087e-021 8.314e-021 -20.042 -20.080 -0.039 (0) - H[14C][18O]2O- 9.087e-021 8.314e-021 -20.042 -20.080 -0.039 (0) - [14C]O2[18O]-2 8.114e-021 5.684e-021 -20.091 -20.245 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.669e-016 - O[18O] 1.666e-016 1.669e-016 -15.778 -15.778 0.001 (0) - [18O]2 1.662e-019 1.665e-019 -18.779 -18.779 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.11 -125.97 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.22 -20.72 -1.50 [14C][18O]2 - [14C]H4(g) -133.48 -136.34 -2.86 [14C]H4 - [14C]O2(g) -13.85 -15.32 -1.47 [14C]O2 - [14C]O[18O](g) -16.24 -18.02 -1.79 [14C]O[18O] - [18O]2(g) -16.49 -18.78 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.38 -12.23 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.53 -6.83 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.32 -4.13 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.22 -9.53 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.16 -124.02 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.35 -39.50 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.49 -13.38 -2.89 O2 - O[18O](g) -13.19 -16.08 -2.89 O[18O] - - -Reaction step 11. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 11 5.5000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.06e-003 - Calcite 3.00e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.85e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.80e-008 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.60e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.34e-005 5.47e-006 1.09e-002 - Ca[13C]O2[18O](s) 2.06e-007 3.37e-008 6.73e-005 - Ca[13C]O[18O]2(s) 4.22e-010 6.92e-011 1.38e-007 - Ca[13C][18O]3(s) 2.89e-013 4.73e-014 9.45e-011 - Ca[14C]O3(s) 1.38e-015 1.57e-016 4.52e-013 - Ca[14C]O2[18O](s) 8.51e-018 9.68e-019 2.78e-015 - Ca[14C]O[18O]2(s) 1.75e-020 1.99e-021 5.71e-018 - Ca[14C][18O]3(s) 1.19e-023 1.36e-024 3.91e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9947 permil - R(13C) 1.10737e-002 -9.5264 permil - R(14C) 4.56704e-013 38.839 pmc - R(18O) H2O(l) 1.99518e-003 -4.9962 permil - R(18O) OH- 1.92122e-003 -41.883 permil - R(18O) H3O+ 2.04132e-003 18.012 permil - R(18O) O2(aq) 1.99518e-003 -4.9962 permil - R(13C) CO2(aq) 1.09944e-002 -16.615 permil - R(14C) CO2(aq) 4.50186e-013 38.285 pmc - R(18O) CO2(aq) 2.07915e-003 36.878 permil - R(18O) HCO3- 1.99518e-003 -4.9962 permil - R(13C) HCO3- 1.10901e-002 -8.0594 permil - R(14C) HCO3- 4.58053e-013 38.954 pmc - R(18O) CO3-2 1.99518e-003 -4.9962 permil - R(13C) CO3-2 1.10742e-002 -9.4829 permil - R(14C) CO3-2 4.56739e-013 38.842 pmc - R(18O) Calcite 2.05262e-003 23.65 permil - R(13C) Calcite 1.11121e-002 -6.0947 permil - R(14C) Calcite 4.59869e-013 39.108 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2505e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7165e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.467e-005 6.448e-005 - [14C] 2.667e-015 2.660e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.192 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.785e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.047 -124.047 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.048e-008 6.058e-008 -7.218 -7.218 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.179e-040 - H2 3.089e-040 3.094e-040 -39.510 -39.509 0.001 (0) -O(0) 8.692e-014 - O2 4.329e-014 4.336e-014 -13.364 -13.363 0.001 (0) - O[18O] 1.727e-016 1.730e-016 -15.763 -15.762 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.006 -126.006 0.001 (0) -[13C](4) 6.467e-005 - H[13C]O3- 5.217e-005 4.773e-005 -4.283 -4.321 -0.039 (0) - [13C]O2 1.095e-005 1.097e-005 -4.961 -4.960 0.001 (0) - CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) - H[13C][18O]O2- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 (0) - H[13C]O[18O]O- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 (0) - H[13C]O2[18O]- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 (0) - Ca[13C]O3 6.048e-008 6.058e-008 -7.218 -7.218 0.001 (0) - [13C]O[18O] 4.553e-008 4.560e-008 -7.342 -7.341 0.001 (0) - [13C]O3-2 3.102e-008 2.173e-008 -7.508 -7.663 -0.155 (0) - CaH[13C][18O]O2+ 2.198e-009 2.016e-009 -8.658 -8.695 -0.037 (0) - CaH[13C]O2[18O]+ 2.198e-009 2.016e-009 -8.658 -8.695 -0.037 (0) - CaH[13C]O[18O]O+ 2.198e-009 2.016e-009 -8.658 -8.695 -0.037 (0) - Ca[13C]O2[18O] 3.620e-010 3.626e-010 -9.441 -9.441 0.001 (0) - H[13C][18O]O[18O]- 2.077e-010 1.900e-010 -9.683 -9.721 -0.039 (0) - H[13C][18O]2O- 2.077e-010 1.900e-010 -9.683 -9.721 -0.039 (0) - H[13C]O[18O]2- 2.077e-010 1.900e-010 -9.683 -9.721 -0.039 (0) - [13C]O2[18O]-2 1.857e-010 1.301e-010 -9.731 -9.886 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.394 -136.393 0.001 (0) -[14C](4) 2.667e-015 - H[14C]O3- 2.155e-015 1.971e-015 -14.667 -14.705 -0.039 (0) - [14C]O2 4.483e-016 4.491e-016 -15.348 -15.348 0.001 (0) - CaH[14C]O3+ 4.550e-017 4.174e-017 -16.342 -16.379 -0.037 (0) - H[14C][18O]O2- 4.299e-018 3.933e-018 -17.367 -17.405 -0.039 (0) - H[14C]O[18O]O- 4.299e-018 3.933e-018 -17.367 -17.405 -0.039 (0) - H[14C]O2[18O]- 4.299e-018 3.933e-018 -17.367 -17.405 -0.039 (0) - Ca[14C]O3 2.494e-018 2.498e-018 -17.603 -17.602 0.001 (0) - [14C]O[18O] 1.864e-018 1.867e-018 -17.729 -17.729 0.001 (0) - [14C]O3-2 1.280e-018 8.964e-019 -17.893 -18.048 -0.155 (0) - CaH[14C]O2[18O]+ 9.078e-020 8.327e-020 -19.042 -19.079 -0.037 (0) - CaH[14C][18O]O2+ 9.078e-020 8.327e-020 -19.042 -19.079 -0.037 (0) - CaH[14C]O[18O]O+ 9.078e-020 8.327e-020 -19.042 -19.079 -0.037 (0) - Ca[14C]O2[18O] 1.493e-020 1.495e-020 -19.826 -19.825 0.001 (0) - H[14C]O[18O]2- 8.577e-021 7.847e-021 -20.067 -20.105 -0.039 (0) - H[14C][18O]2O- 8.577e-021 7.847e-021 -20.067 -20.105 -0.039 (0) - H[14C][18O]O[18O]- 8.577e-021 7.847e-021 -20.067 -20.105 -0.039 (0) - [14C]O2[18O]-2 7.659e-021 5.365e-021 -20.116 -20.270 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.731e-016 - O[18O] 1.727e-016 1.730e-016 -15.763 -15.762 0.001 (0) - [18O]2 1.723e-019 1.726e-019 -18.764 -18.763 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.15 -126.01 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.24 -20.75 -1.50 [14C][18O]2 - [14C]H4(g) -133.53 -136.39 -2.86 [14C]H4 - [14C]O2(g) -13.88 -15.35 -1.47 [14C]O2 - [14C]O[18O](g) -16.26 -18.05 -1.79 [14C]O[18O] - [18O]2(g) -16.47 -18.76 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.41 -12.25 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.56 -6.85 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.34 -4.15 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.24 -9.55 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.19 -124.05 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.36 -39.51 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.47 -13.36 -2.89 O2 - O[18O](g) -13.17 -16.06 -2.89 O[18O] - - -Reaction step 12. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 12 6.0000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.56e-003 - Calcite 3.50e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.15e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.42e-008 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.02e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.89e-005 5.48e-006 1.09e-002 - Ca[13C]O2[18O](s) 2.39e-007 3.37e-008 6.73e-005 - Ca[13C]O[18O]2(s) 4.91e-010 6.92e-011 1.38e-007 - Ca[13C][18O]3(s) 3.36e-013 4.74e-014 9.45e-011 - Ca[14C]O3(s) 1.52e-015 1.41e-016 4.28e-013 - Ca[14C]O2[18O](s) 9.37e-018 8.65e-019 2.64e-015 - Ca[14C]O[18O]2(s) 1.92e-020 1.78e-021 5.41e-018 - Ca[14C][18O]3(s) 1.32e-023 1.22e-024 3.70e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9946 permil - R(13C) 1.10785e-002 -9.0946 permil - R(14C) 4.32422e-013 36.774 pmc - R(18O) H2O(l) 1.99518e-003 -4.9961 permil - R(18O) OH- 1.92122e-003 -41.883 permil - R(18O) H3O+ 2.04132e-003 18.012 permil - R(18O) O2(aq) 1.99518e-003 -4.9961 permil - R(13C) CO2(aq) 1.09992e-002 -16.186 permil - R(14C) CO2(aq) 4.26250e-013 36.249 pmc - R(18O) CO2(aq) 2.07915e-003 36.878 permil - R(18O) HCO3- 1.99518e-003 -4.9961 permil - R(13C) HCO3- 1.10949e-002 -7.627 permil - R(14C) HCO3- 4.33699e-013 36.883 pmc - R(18O) CO3-2 1.99518e-003 -4.9961 permil - R(13C) CO3-2 1.10790e-002 -9.0512 permil - R(14C) CO3-2 4.32455e-013 36.777 pmc - R(18O) Calcite 2.05262e-003 23.65 permil - R(13C) Calcite 1.11169e-002 -5.6615 permil - R(14C) Calcite 4.35419e-013 37.029 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2462e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6473e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.470e-005 6.451e-005 - [14C] 2.525e-015 2.518e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.198 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.780e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.092 -124.091 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.050e-008 6.060e-008 -7.218 -7.218 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.022e-040 - H2 3.011e-040 3.016e-040 -39.521 -39.521 0.001 (0) -O(0) 9.151e-014 - O2 4.557e-014 4.565e-014 -13.341 -13.341 0.001 (0) - O[18O] 1.819e-016 1.822e-016 -15.740 -15.740 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.051 -126.050 0.001 (0) -[13C](4) 6.470e-005 - H[13C]O3- 5.219e-005 4.775e-005 -4.282 -4.321 -0.039 (0) - [13C]O2 1.095e-005 1.097e-005 -4.960 -4.960 0.001 (0) - CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) - H[13C]O[18O]O- 1.041e-007 9.526e-008 -6.982 -7.021 -0.039 (0) - H[13C]O2[18O]- 1.041e-007 9.526e-008 -6.982 -7.021 -0.039 (0) - H[13C][18O]O2- 1.041e-007 9.526e-008 -6.982 -7.021 -0.039 (0) - Ca[13C]O3 6.050e-008 6.060e-008 -7.218 -7.218 0.001 (0) - [13C]O[18O] 4.555e-008 4.562e-008 -7.342 -7.341 0.001 (0) - [13C]O3-2 3.104e-008 2.174e-008 -7.508 -7.663 -0.155 (0) - CaH[13C]O2[18O]+ 2.199e-009 2.017e-009 -8.658 -8.695 -0.037 (0) - CaH[13C]O[18O]O+ 2.199e-009 2.017e-009 -8.658 -8.695 -0.037 (0) - CaH[13C][18O]O2+ 2.199e-009 2.017e-009 -8.658 -8.695 -0.037 (0) - Ca[13C]O2[18O] 3.621e-010 3.627e-010 -9.441 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.077e-010 1.901e-010 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.077e-010 1.901e-010 -9.682 -9.721 -0.039 (0) - H[13C]O[18O]2- 2.077e-010 1.901e-010 -9.682 -9.721 -0.039 (0) - [13C]O2[18O]-2 1.858e-010 1.301e-010 -9.731 -9.886 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.462 -136.462 0.001 (0) -[14C](4) 2.525e-015 - H[14C]O3- 2.040e-015 1.866e-015 -14.690 -14.729 -0.039 (0) - [14C]O2 4.245e-016 4.252e-016 -15.372 -15.371 0.001 (0) - CaH[14C]O3+ 4.308e-017 3.952e-017 -16.366 -16.403 -0.037 (0) - H[14C][18O]O2- 4.070e-018 3.724e-018 -17.390 -17.429 -0.039 (0) - H[14C]O[18O]O- 4.070e-018 3.724e-018 -17.390 -17.429 -0.039 (0) - H[14C]O2[18O]- 4.070e-018 3.724e-018 -17.390 -17.429 -0.039 (0) - Ca[14C]O3 2.362e-018 2.365e-018 -17.627 -17.626 0.001 (0) - [14C]O[18O] 1.765e-018 1.768e-018 -17.753 -17.753 0.001 (0) - [14C]O3-2 1.211e-018 8.487e-019 -17.917 -18.071 -0.155 (0) - CaH[14C]O2[18O]+ 8.595e-020 7.885e-020 -19.066 -19.103 -0.037 (0) - CaH[14C][18O]O2+ 8.595e-020 7.885e-020 -19.066 -19.103 -0.037 (0) - CaH[14C]O[18O]O+ 8.595e-020 7.885e-020 -19.066 -19.103 -0.037 (0) - Ca[14C]O2[18O] 1.414e-020 1.416e-020 -19.850 -19.849 0.001 (0) - H[14C][18O]2O- 8.121e-021 7.430e-021 -20.090 -20.129 -0.039 (0) - H[14C][18O]O[18O]- 8.121e-021 7.430e-021 -20.090 -20.129 -0.039 (0) - H[14C]O[18O]2- 8.121e-021 7.430e-021 -20.090 -20.129 -0.039 (0) - [14C]O2[18O]-2 7.251e-021 5.080e-021 -20.140 -20.294 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.822e-016 - O[18O] 1.819e-016 1.822e-016 -15.740 -15.740 0.001 (0) - [18O]2 1.814e-019 1.817e-019 -18.741 -18.741 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.19 -126.05 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.27 -20.77 -1.50 [14C][18O]2 - [14C]H4(g) -133.60 -136.46 -2.86 [14C]H4 - [14C]O2(g) -13.90 -15.37 -1.47 [14C]O2 - [14C]O[18O](g) -16.28 -18.07 -1.79 [14C]O[18O] - [18O]2(g) -16.45 -18.74 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.43 -12.28 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.58 -6.88 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.37 -4.18 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.27 -9.58 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.23 -124.09 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.37 -39.52 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.45 -13.34 -2.89 O2 - O[18O](g) -13.15 -16.04 -2.89 O[18O] - - -Reaction step 13. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 13 6.5000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.06e-003 - Calcite 3.99e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.46e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.04e-008 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.45e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.43e-005 5.48e-006 1.09e-002 - Ca[13C]O2[18O](s) 2.73e-007 3.38e-008 6.73e-005 - Ca[13C]O[18O]2(s) 5.60e-010 6.93e-011 1.38e-007 - Ca[13C][18O]3(s) 3.83e-013 4.74e-014 9.45e-011 - Ca[14C]O3(s) 1.65e-015 1.26e-016 4.06e-013 - Ca[14C]O2[18O](s) 1.01e-017 7.78e-019 2.50e-015 - Ca[14C]O[18O]2(s) 2.08e-020 1.60e-021 5.14e-018 - Ca[14C][18O]3(s) 1.43e-023 1.09e-024 3.51e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9944 permil - R(13C) 1.10829e-002 -8.7063 permil - R(14C) 4.10592e-013 34.918 pmc - R(18O) H2O(l) 1.99518e-003 -4.9959 permil - R(18O) OH- 1.92122e-003 -41.883 permil - R(18O) H3O+ 2.04132e-003 18.012 permil - R(18O) O2(aq) 1.99518e-003 -4.9959 permil - R(13C) CO2(aq) 1.10035e-002 -15.801 permil - R(14C) CO2(aq) 4.04732e-013 34.419 pmc - R(18O) CO2(aq) 2.07915e-003 36.878 permil - R(18O) HCO3- 1.99518e-003 -4.9959 permil - R(13C) HCO3- 1.10993e-002 -7.2382 permil - R(14C) HCO3- 4.11805e-013 35.021 pmc - R(18O) CO3-2 1.99518e-003 -4.9959 permil - R(13C) CO3-2 1.10833e-002 -8.6629 permil - R(14C) CO3-2 4.10624e-013 34.92 pmc - R(18O) Calcite 2.05262e-003 23.65 permil - R(13C) Calcite 1.11213e-002 -5.2719 permil - R(14C) Calcite 4.13438e-013 35.16 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2595e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.4401e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7596e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.473e-005 6.454e-005 - [14C] 2.398e-015 2.391e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.232 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.790e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.366 -124.366 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.053e-008 6.062e-008 -7.218 -7.217 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.142e-040 - H2 2.571e-040 2.575e-040 -39.590 -39.589 0.001 (0) -O(0) 1.255e-013 - O2 6.249e-014 6.259e-014 -13.204 -13.203 0.001 (0) - O[18O] 2.494e-016 2.498e-016 -15.603 -15.602 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.325 -126.324 0.001 (0) -[13C](4) 6.473e-005 - H[13C]O3- 5.221e-005 4.776e-005 -4.282 -4.321 -0.039 (0) - [13C]O2 1.096e-005 1.098e-005 -4.960 -4.960 0.001 (0) - CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) - H[13C]O2[18O]- 1.042e-007 9.530e-008 -6.982 -7.021 -0.039 (0) - H[13C][18O]O2- 1.042e-007 9.530e-008 -6.982 -7.021 -0.039 (0) - H[13C]O[18O]O- 1.042e-007 9.530e-008 -6.982 -7.021 -0.039 (0) - Ca[13C]O3 6.053e-008 6.062e-008 -7.218 -7.217 0.001 (0) - [13C]O[18O] 4.557e-008 4.564e-008 -7.341 -7.341 0.001 (0) - [13C]O3-2 3.105e-008 2.175e-008 -7.508 -7.663 -0.155 (0) - CaH[13C]O[18O]O+ 2.200e-009 2.018e-009 -8.658 -8.695 -0.037 (0) - CaH[13C][18O]O2+ 2.200e-009 2.018e-009 -8.658 -8.695 -0.037 (0) - CaH[13C]O2[18O]+ 2.200e-009 2.018e-009 -8.658 -8.695 -0.037 (0) - Ca[13C]O2[18O] 3.623e-010 3.629e-010 -9.441 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 (0) - H[13C]O[18O]2- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 (0) - [13C]O2[18O]-2 1.858e-010 1.302e-010 -9.731 -9.885 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.759 -136.758 0.001 (0) -[14C](4) 2.398e-015 - H[14C]O3- 1.937e-015 1.772e-015 -14.713 -14.752 -0.039 (0) - [14C]O2 4.031e-016 4.037e-016 -15.395 -15.394 0.001 (0) - CaH[14C]O3+ 4.090e-017 3.752e-017 -16.388 -16.426 -0.037 (0) - H[14C][18O]O2- 3.865e-018 3.536e-018 -17.413 -17.452 -0.039 (0) - H[14C]O[18O]O- 3.865e-018 3.536e-018 -17.413 -17.452 -0.039 (0) - H[14C]O2[18O]- 3.865e-018 3.536e-018 -17.413 -17.452 -0.039 (0) - Ca[14C]O3 2.242e-018 2.246e-018 -17.649 -17.649 0.001 (0) - [14C]O[18O] 1.676e-018 1.679e-018 -17.776 -17.775 0.001 (0) - [14C]O3-2 1.150e-018 8.058e-019 -17.939 -18.094 -0.155 (0) - CaH[14C]O2[18O]+ 8.161e-020 7.486e-020 -19.088 -19.126 -0.037 (0) - CaH[14C][18O]O2+ 8.161e-020 7.486e-020 -19.088 -19.126 -0.037 (0) - CaH[14C]O[18O]O+ 8.161e-020 7.486e-020 -19.088 -19.126 -0.037 (0) - Ca[14C]O2[18O] 1.342e-020 1.344e-020 -19.872 -19.871 0.001 (0) - H[14C][18O]O[18O]- 7.711e-021 7.054e-021 -20.113 -20.152 -0.039 (0) - H[14C]O[18O]2- 7.711e-021 7.054e-021 -20.113 -20.152 -0.039 (0) - H[14C][18O]2O- 7.711e-021 7.054e-021 -20.113 -20.152 -0.039 (0) - [14C]O2[18O]-2 6.885e-021 4.823e-021 -20.162 -20.317 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.499e-016 - O[18O] 2.494e-016 2.498e-016 -15.603 -15.602 0.001 (0) - [18O]2 2.488e-019 2.492e-019 -18.604 -18.604 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.46 -126.32 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.29 -20.79 -1.50 [14C][18O]2 - [14C]H4(g) -133.90 -136.76 -2.86 [14C]H4 - [14C]O2(g) -13.93 -15.39 -1.47 [14C]O2 - [14C]O[18O](g) -16.31 -18.09 -1.79 [14C]O[18O] - [18O]2(g) -16.31 -18.60 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.45 -12.30 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.60 -6.90 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.39 -4.20 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.29 -9.60 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.51 -124.37 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.44 -39.59 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.31 -13.20 -2.89 O2 - O[18O](g) -13.01 -15.90 -2.89 O[18O] - - -Reaction step 14. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 14 7.0000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.56e-003 - Calcite 4.48e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.76e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.66e-008 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.87e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.98e-005 5.48e-006 1.09e-002 - Ca[13C]O2[18O](s) 3.07e-007 3.38e-008 6.73e-005 - Ca[13C]O[18O]2(s) 6.30e-010 6.93e-011 1.38e-007 - Ca[13C][18O]3(s) 4.31e-013 4.74e-014 9.46e-011 - Ca[14C]O3(s) 1.76e-015 1.14e-016 3.87e-013 - Ca[14C]O2[18O](s) 1.09e-017 7.03e-019 2.38e-015 - Ca[14C]O[18O]2(s) 2.23e-020 1.44e-021 4.89e-018 - Ca[14C][18O]3(s) 1.52e-023 9.88e-025 3.35e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9943 permil - R(13C) 1.10868e-002 -8.3553 permil - R(14C) 3.90860e-013 33.24 pmc - R(18O) H2O(l) 1.99518e-003 -4.9958 permil - R(18O) OH- 1.92122e-003 -41.883 permil - R(18O) H3O+ 2.04132e-003 18.012 permil - R(18O) O2(aq) 1.99518e-003 -4.9958 permil - R(13C) CO2(aq) 1.10074e-002 -15.452 permil - R(14C) CO2(aq) 3.85281e-013 32.765 pmc - R(18O) CO2(aq) 2.07915e-003 36.878 permil - R(18O) HCO3- 1.99518e-003 -4.9958 permil - R(13C) HCO3- 1.11032e-002 -6.8866 permil - R(14C) HCO3- 3.92014e-013 33.338 pmc - R(18O) CO3-2 1.99518e-003 -4.9958 permil - R(13C) CO3-2 1.10873e-002 -8.3119 permil - R(14C) CO3-2 3.90890e-013 33.242 pmc - R(18O) Calcite 2.05262e-003 23.65 permil - R(13C) Calcite 1.11252e-002 -4.9196 permil - R(14C) Calcite 3.93569e-013 33.47 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2895e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.7724e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6314e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.475e-005 6.456e-005 - [14C] 2.283e-015 2.276e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.225 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.784e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.312 -124.311 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.055e-008 6.065e-008 -7.218 -7.217 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.307e-040 - H2 2.653e-040 2.658e-040 -39.576 -39.575 0.001 (0) -O(0) 1.178e-013 - O2 5.868e-014 5.878e-014 -13.231 -13.231 0.001 (0) - O[18O] 2.342e-016 2.346e-016 -15.630 -15.630 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.270 -126.269 0.001 (0) -[13C](4) 6.475e-005 - H[13C]O3- 5.223e-005 4.778e-005 -4.282 -4.321 -0.039 (0) - [13C]O2 1.096e-005 1.098e-005 -4.960 -4.959 0.001 (0) - CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 (0) - H[13C][18O]O2- 1.042e-007 9.533e-008 -6.982 -7.021 -0.039 (0) - H[13C]O[18O]O- 1.042e-007 9.533e-008 -6.982 -7.021 -0.039 (0) - H[13C]O2[18O]- 1.042e-007 9.533e-008 -6.982 -7.021 -0.039 (0) - Ca[13C]O3 6.055e-008 6.065e-008 -7.218 -7.217 0.001 (0) - [13C]O[18O] 4.558e-008 4.566e-008 -7.341 -7.340 0.001 (0) - [13C]O3-2 3.106e-008 2.176e-008 -7.508 -7.662 -0.155 (0) - CaH[13C][18O]O2+ 2.200e-009 2.019e-009 -8.657 -8.695 -0.037 (0) - CaH[13C]O2[18O]+ 2.200e-009 2.019e-009 -8.657 -8.695 -0.037 (0) - CaH[13C]O[18O]O+ 2.200e-009 2.019e-009 -8.657 -8.695 -0.037 (0) - Ca[13C]O2[18O] 3.624e-010 3.630e-010 -9.441 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 (0) - H[13C]O[18O]2- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 (0) - [13C]O2[18O]-2 1.859e-010 1.302e-010 -9.731 -9.885 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.726 -136.725 0.001 (0) -[14C](4) 2.283e-015 - H[14C]O3- 1.844e-015 1.687e-015 -14.734 -14.773 -0.039 (0) - [14C]O2 3.837e-016 3.843e-016 -15.416 -15.415 0.001 (0) - CaH[14C]O3+ 3.894e-017 3.572e-017 -16.410 -16.447 -0.037 (0) - H[14C][18O]O2- 3.679e-018 3.366e-018 -17.434 -17.473 -0.039 (0) - H[14C]O[18O]O- 3.679e-018 3.366e-018 -17.434 -17.473 -0.039 (0) - H[14C]O2[18O]- 3.679e-018 3.366e-018 -17.434 -17.473 -0.039 (0) - Ca[14C]O3 2.135e-018 2.138e-018 -17.671 -17.670 0.001 (0) - [14C]O[18O] 1.595e-018 1.598e-018 -17.797 -17.796 0.001 (0) - [14C]O3-2 1.095e-018 7.671e-019 -17.961 -18.115 -0.155 (0) - CaH[14C]O2[18O]+ 7.769e-020 7.127e-020 -19.110 -19.147 -0.037 (0) - CaH[14C][18O]O2+ 7.769e-020 7.127e-020 -19.110 -19.147 -0.037 (0) - CaH[14C]O[18O]O+ 7.769e-020 7.127e-020 -19.110 -19.147 -0.037 (0) - Ca[14C]O2[18O] 1.278e-020 1.280e-020 -19.894 -19.893 0.001 (0) - H[14C]O[18O]2- 7.340e-021 6.715e-021 -20.134 -20.173 -0.039 (0) - H[14C][18O]2O- 7.340e-021 6.715e-021 -20.134 -20.173 -0.039 (0) - H[14C][18O]O[18O]- 7.340e-021 6.715e-021 -20.134 -20.173 -0.039 (0) - [14C]O2[18O]-2 6.554e-021 4.592e-021 -20.183 -20.338 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.346e-016 - O[18O] 2.342e-016 2.346e-016 -15.630 -15.630 0.001 (0) - [18O]2 2.336e-019 2.340e-019 -18.632 -18.631 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.41 -126.27 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.31 -20.82 -1.50 [14C][18O]2 - [14C]H4(g) -133.87 -136.73 -2.86 [14C]H4 - [14C]O2(g) -13.95 -15.42 -1.47 [14C]O2 - [14C]O[18O](g) -16.33 -18.12 -1.79 [14C]O[18O] - [18O]2(g) -16.34 -18.63 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.48 -12.32 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.62 -6.92 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.41 -4.22 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.31 -9.62 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.45 -124.31 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.43 -39.58 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.34 -13.23 -2.89 O2 - O[18O](g) -13.04 -15.93 -2.89 O[18O] - - -Reaction step 15. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 15 7.5000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.06e-003 - Calcite 4.97e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.06e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.28e-008 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.30e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.53e-005 5.49e-006 1.09e-002 - Ca[13C]O2[18O](s) 3.41e-007 3.38e-008 6.74e-005 - Ca[13C]O[18O]2(s) 6.99e-010 6.93e-011 1.38e-007 - Ca[13C][18O]3(s) 4.78e-013 4.74e-014 9.46e-011 - Ca[14C]O3(s) 1.87e-015 1.04e-016 3.69e-013 - Ca[14C]O2[18O](s) 1.15e-017 6.39e-019 2.27e-015 - Ca[14C]O[18O]2(s) 2.36e-020 1.31e-021 4.67e-018 - Ca[14C][18O]3(s) 1.61e-023 8.97e-025 3.19e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9941 permil - R(13C) 1.10904e-002 -8.0364 permil - R(14C) 3.72937e-013 31.715 pmc - R(18O) H2O(l) 1.99518e-003 -4.9957 permil - R(18O) OH- 1.92122e-003 -41.883 permil - R(18O) H3O+ 2.04132e-003 18.012 permil - R(18O) O2(aq) 1.99518e-003 -4.9957 permil - R(13C) CO2(aq) 1.10110e-002 -15.135 permil - R(14C) CO2(aq) 3.67615e-013 31.263 pmc - R(18O) CO2(aq) 2.07915e-003 36.878 permil - R(18O) HCO3- 1.99518e-003 -4.9957 permil - R(13C) HCO3- 1.11068e-002 -6.5673 permil - R(14C) HCO3- 3.74039e-013 31.809 pmc - R(18O) CO3-2 1.99518e-003 -4.9957 permil - R(13C) CO3-2 1.10908e-002 -7.993 permil - R(14C) CO3-2 3.72966e-013 31.718 pmc - R(18O) Calcite 2.05262e-003 23.651 permil - R(13C) Calcite 1.11288e-002 -4.5996 permil - R(14C) Calcite 3.75522e-013 31.935 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2761e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.4401e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6998e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.477e-005 6.458e-005 - [14C] 2.178e-015 2.172e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.183 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.800e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.976 -123.975 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.057e-008 6.067e-008 -7.218 -7.217 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.438e-040 - H2 3.219e-040 3.224e-040 -39.492 -39.492 0.001 (0) -O(0) 8.006e-014 - O2 3.987e-014 3.994e-014 -13.399 -13.399 0.001 (0) - O[18O] 1.591e-016 1.594e-016 -15.798 -15.798 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.934 -125.934 0.001 (0) -[13C](4) 6.477e-005 - H[13C]O3- 5.224e-005 4.780e-005 -4.282 -4.321 -0.039 (0) - [13C]O2 1.097e-005 1.098e-005 -4.960 -4.959 0.001 (0) - CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 (0) - H[13C]O[18O]O- 1.042e-007 9.536e-008 -6.982 -7.021 -0.039 (0) - H[13C]O2[18O]- 1.042e-007 9.536e-008 -6.982 -7.021 -0.039 (0) - H[13C][18O]O2- 1.042e-007 9.536e-008 -6.982 -7.021 -0.039 (0) - Ca[13C]O3 6.057e-008 6.067e-008 -7.218 -7.217 0.001 (0) - [13C]O[18O] 4.560e-008 4.567e-008 -7.341 -7.340 0.001 (0) - [13C]O3-2 3.107e-008 2.177e-008 -7.508 -7.662 -0.155 (0) - CaH[13C]O2[18O]+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 (0) - CaH[13C]O[18O]O+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 (0) - CaH[13C][18O]O2+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 (0) - Ca[13C]O2[18O] 3.625e-010 3.631e-010 -9.441 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) - H[13C]O[18O]2- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) - [13C]O2[18O]-2 1.860e-010 1.303e-010 -9.731 -9.885 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.411 -136.410 0.001 (0) -[14C](4) 2.178e-015 - H[14C]O3- 1.759e-015 1.610e-015 -14.755 -14.793 -0.039 (0) - [14C]O2 3.661e-016 3.667e-016 -15.436 -15.436 0.001 (0) - CaH[14C]O3+ 3.715e-017 3.408e-017 -16.430 -16.467 -0.037 (0) - H[14C][18O]O2- 3.510e-018 3.211e-018 -17.455 -17.493 -0.039 (0) - H[14C]O[18O]O- 3.510e-018 3.211e-018 -17.455 -17.493 -0.039 (0) - H[14C]O2[18O]- 3.510e-018 3.211e-018 -17.455 -17.493 -0.039 (0) - Ca[14C]O3 2.037e-018 2.040e-018 -17.691 -17.690 0.001 (0) - [14C]O[18O] 1.522e-018 1.525e-018 -17.817 -17.817 0.001 (0) - [14C]O3-2 1.045e-018 7.319e-019 -17.981 -18.136 -0.155 (0) - CaH[14C]O2[18O]+ 7.413e-020 6.800e-020 -19.130 -19.168 -0.037 (0) - CaH[14C][18O]O2+ 7.413e-020 6.800e-020 -19.130 -19.168 -0.037 (0) - CaH[14C]O[18O]O+ 7.413e-020 6.800e-020 -19.130 -19.168 -0.037 (0) - Ca[14C]O2[18O] 1.219e-020 1.221e-020 -19.914 -19.913 0.001 (0) - H[14C][18O]2O- 7.004e-021 6.407e-021 -20.155 -20.193 -0.039 (0) - H[14C][18O]O[18O]- 7.004e-021 6.407e-021 -20.155 -20.193 -0.039 (0) - H[14C]O[18O]2- 7.004e-021 6.407e-021 -20.155 -20.193 -0.039 (0) - [14C]O2[18O]-2 6.254e-021 4.381e-021 -20.204 -20.358 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.594e-016 - O[18O] 1.591e-016 1.594e-016 -15.798 -15.798 0.001 (0) - [18O]2 1.587e-019 1.590e-019 -18.799 -18.799 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.07 -125.93 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.33 -20.84 -1.50 [14C][18O]2 - [14C]H4(g) -133.55 -136.41 -2.86 [14C]H4 - [14C]O2(g) -13.97 -15.44 -1.47 [14C]O2 - [14C]O[18O](g) -16.35 -18.14 -1.79 [14C]O[18O] - [18O]2(g) -16.51 -18.80 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.50 -12.34 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.64 -6.94 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.43 -4.24 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.33 -9.64 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.12 -123.98 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.34 -39.49 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.51 -13.40 -2.89 O2 - O[18O](g) -13.21 -16.10 -2.89 O[18O] - - -Reaction step 16. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 16 8.0000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.56e-003 - Calcite 5.46e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.36e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.90e-008 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.72e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 6.08e-005 5.49e-006 1.09e-002 - Ca[13C]O2[18O](s) 3.74e-007 3.38e-008 6.74e-005 - Ca[13C]O[18O]2(s) 7.68e-010 6.94e-011 1.38e-007 - Ca[13C][18O]3(s) 5.26e-013 4.75e-014 9.46e-011 - Ca[14C]O3(s) 1.96e-015 9.46e-017 3.53e-013 - Ca[14C]O2[18O](s) 1.21e-017 5.83e-019 2.17e-015 - Ca[14C]O[18O]2(s) 2.48e-020 1.20e-021 4.46e-018 - Ca[14C][18O]3(s) 1.70e-023 8.18e-025 3.05e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.994 permil - R(13C) 1.10936e-002 -7.7455 permil - R(14C) 3.56587e-013 30.325 pmc - R(18O) H2O(l) 1.99518e-003 -4.9955 permil - R(18O) OH- 1.92122e-003 -41.883 permil - R(18O) H3O+ 2.04132e-003 18.012 permil - R(18O) O2(aq) 1.99518e-003 -4.9955 permil - R(13C) CO2(aq) 1.10142e-002 -14.847 permil - R(14C) CO2(aq) 3.51497e-013 29.892 pmc - R(18O) CO2(aq) 2.07915e-003 36.878 permil - R(18O) HCO3- 1.99518e-003 -4.9955 permil - R(13C) HCO3- 1.11100e-002 -6.2759 permil - R(14C) HCO3- 3.57640e-013 30.414 pmc - R(18O) CO3-2 1.99518e-003 -4.9955 permil - R(13C) CO3-2 1.10941e-002 -7.702 permil - R(14C) CO3-2 3.56614e-013 30.327 pmc - R(18O) Calcite 2.05262e-003 23.651 permil - R(13C) Calcite 1.11320e-002 -4.3077 permil - R(14C) Calcite 3.59058e-013 30.535 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2491e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.1102e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6652e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.479e-005 6.460e-005 - [14C] 2.083e-015 2.076e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.227 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.815e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.327 -124.326 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.104e-006 1.012e-006 -5.957 -5.995 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.058e-008 6.068e-008 -7.218 -7.217 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.260e-040 - H2 2.630e-040 2.634e-040 -39.580 -39.579 0.001 (0) -O(0) 1.199e-013 - O2 5.974e-014 5.983e-014 -13.224 -13.223 0.001 (0) - O[18O] 2.384e-016 2.388e-016 -15.623 -15.622 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.285 -126.285 0.001 (0) -[13C](4) 6.479e-005 - H[13C]O3- 5.226e-005 4.781e-005 -4.282 -4.320 -0.039 (0) - [13C]O2 1.097e-005 1.099e-005 -4.960 -4.959 0.001 (0) - CaH[13C]O3+ 1.104e-006 1.012e-006 -5.957 -5.995 -0.037 (0) - H[13C]O2[18O]- 1.043e-007 9.539e-008 -6.982 -7.020 -0.039 (0) - H[13C][18O]O2- 1.043e-007 9.539e-008 -6.982 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.043e-007 9.539e-008 -6.982 -7.020 -0.039 (0) - Ca[13C]O3 6.058e-008 6.068e-008 -7.218 -7.217 0.001 (0) - [13C]O[18O] 4.561e-008 4.569e-008 -7.341 -7.340 0.001 (0) - [13C]O3-2 3.108e-008 2.177e-008 -7.508 -7.662 -0.155 (0) - CaH[13C]O[18O]O+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) - CaH[13C][18O]O2+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) - CaH[13C]O2[18O]+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) - Ca[13C]O2[18O] 3.626e-010 3.632e-010 -9.441 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) - H[13C]O[18O]2- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) - [13C]O2[18O]-2 1.860e-010 1.303e-010 -9.730 -9.885 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.781 -136.781 0.001 (0) -[14C](4) 2.083e-015 - H[14C]O3- 1.682e-015 1.539e-015 -14.774 -14.813 -0.039 (0) - [14C]O2 3.500e-016 3.506e-016 -15.456 -15.455 0.001 (0) - CaH[14C]O3+ 3.552e-017 3.259e-017 -16.449 -16.487 -0.037 (0) - H[14C][18O]O2- 3.356e-018 3.071e-018 -17.474 -17.513 -0.039 (0) - H[14C]O[18O]O- 3.356e-018 3.071e-018 -17.474 -17.513 -0.039 (0) - H[14C]O2[18O]- 3.356e-018 3.071e-018 -17.474 -17.513 -0.039 (0) - Ca[14C]O3 1.947e-018 1.951e-018 -17.711 -17.710 0.001 (0) - [14C]O[18O] 1.456e-018 1.458e-018 -17.837 -17.836 0.001 (0) - [14C]O3-2 9.990e-019 6.998e-019 -18.000 -18.155 -0.155 (0) - CaH[14C]O2[18O]+ 7.088e-020 6.502e-020 -19.150 -19.187 -0.037 (0) - CaH[14C][18O]O2+ 7.088e-020 6.502e-020 -19.150 -19.187 -0.037 (0) - CaH[14C]O[18O]O+ 7.088e-020 6.502e-020 -19.150 -19.187 -0.037 (0) - Ca[14C]O2[18O] 1.166e-020 1.168e-020 -19.933 -19.933 0.001 (0) - H[14C][18O]O[18O]- 6.697e-021 6.127e-021 -20.174 -20.213 -0.039 (0) - H[14C]O[18O]2- 6.697e-021 6.127e-021 -20.174 -20.213 -0.039 (0) - H[14C][18O]2O- 6.697e-021 6.127e-021 -20.174 -20.213 -0.039 (0) - [14C]O2[18O]-2 5.980e-021 4.189e-021 -20.223 -20.378 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.388e-016 - O[18O] 2.384e-016 2.388e-016 -15.623 -15.622 0.001 (0) - [18O]2 2.378e-019 2.382e-019 -18.624 -18.623 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.42 -126.28 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.35 -20.86 -1.50 [14C][18O]2 - [14C]H4(g) -133.92 -136.78 -2.86 [14C]H4 - [14C]O2(g) -13.99 -15.46 -1.47 [14C]O2 - [14C]O[18O](g) -16.37 -18.16 -1.79 [14C]O[18O] - [18O]2(g) -16.33 -18.62 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.52 -12.36 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.66 -6.96 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.45 -4.26 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.35 -9.66 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.47 -124.33 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.43 -39.58 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.33 -13.22 -2.89 O2 - O[18O](g) -13.03 -15.92 -2.89 O[18O] - - -Reaction step 17. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 17 8.5000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 6.06e-003 - Calcite 5.95e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.67e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 7.52e-008 6.21e-009 1.24e-005 - CaC[18O]3(s) 5.15e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 6.63e-005 5.49e-006 1.09e-002 - Ca[13C]O2[18O](s) 4.08e-007 3.38e-008 6.74e-005 - Ca[13C]O[18O]2(s) 8.38e-010 6.94e-011 1.38e-007 - Ca[13C][18O]3(s) 5.73e-013 4.75e-014 9.47e-011 - Ca[14C]O3(s) 2.05e-015 8.67e-017 3.38e-013 - Ca[14C]O2[18O](s) 1.26e-017 5.34e-019 2.08e-015 - Ca[14C]O[18O]2(s) 2.59e-020 1.10e-021 4.27e-018 - Ca[14C][18O]3(s) 1.77e-023 7.50e-025 2.92e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9939 permil - R(13C) 1.10966e-002 -7.4789 permil - R(14C) 3.41609e-013 29.051 pmc - R(18O) H2O(l) 1.99518e-003 -4.9954 permil - R(18O) OH- 1.92122e-003 -41.883 permil - R(18O) H3O+ 2.04132e-003 18.012 permil - R(18O) O2(aq) 1.99518e-003 -4.9954 permil - R(13C) CO2(aq) 1.10172e-002 -14.582 permil - R(14C) CO2(aq) 3.36734e-013 28.637 pmc - R(18O) CO2(aq) 2.07915e-003 36.878 permil - R(18O) HCO3- 1.99518e-003 -4.9954 permil - R(13C) HCO3- 1.11130e-002 -6.0089 permil - R(14C) HCO3- 3.42618e-013 29.137 pmc - R(18O) CO3-2 1.99518e-003 -4.9954 permil - R(13C) CO3-2 1.10971e-002 -7.4354 permil - R(14C) CO3-2 3.41636e-013 29.053 pmc - R(18O) Calcite 2.05262e-003 23.651 permil - R(13C) Calcite 1.11350e-002 -4.0402 permil - R(14C) Calcite 3.43977e-013 29.253 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2423e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7072e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.481e-005 6.462e-005 - [14C] 1.995e-015 1.989e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.230 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.822e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.354 -124.353 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.995 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.060e-008 6.070e-008 -7.218 -7.217 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.180e-040 - H2 2.590e-040 2.594e-040 -39.587 -39.586 0.001 (0) -O(0) 1.237e-013 - O2 6.158e-014 6.168e-014 -13.211 -13.210 0.001 (0) - O[18O] 2.457e-016 2.461e-016 -15.610 -15.609 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.312 -126.311 0.001 (0) -[13C](4) 6.481e-005 - H[13C]O3- 5.227e-005 4.782e-005 -4.282 -4.320 -0.039 (0) - [13C]O2 1.097e-005 1.099e-005 -4.960 -4.959 0.001 (0) - CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.995 -0.037 (0) - H[13C][18O]O2- 1.043e-007 9.541e-008 -6.982 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.043e-007 9.541e-008 -6.982 -7.020 -0.039 (0) - H[13C]O2[18O]- 1.043e-007 9.541e-008 -6.982 -7.020 -0.039 (0) - Ca[13C]O3 6.060e-008 6.070e-008 -7.218 -7.217 0.001 (0) - [13C]O[18O] 4.562e-008 4.570e-008 -7.341 -7.340 0.001 (0) - [13C]O3-2 3.109e-008 2.178e-008 -7.507 -7.662 -0.155 (0) - CaH[13C][18O]O2+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) - CaH[13C]O2[18O]+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) - CaH[13C]O[18O]O+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) - Ca[13C]O2[18O] 3.627e-010 3.633e-010 -9.440 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) - H[13C][18O]2O- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.861e-010 1.304e-010 -9.730 -9.885 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.826 -136.826 0.001 (0) -[14C](4) 1.995e-015 - H[14C]O3- 1.612e-015 1.474e-015 -14.793 -14.831 -0.039 (0) - [14C]O2 3.353e-016 3.359e-016 -15.475 -15.474 0.001 (0) - CaH[14C]O3+ 3.403e-017 3.122e-017 -16.468 -16.506 -0.037 (0) - H[14C][18O]O2- 3.215e-018 2.942e-018 -17.493 -17.531 -0.039 (0) - H[14C]O[18O]O- 3.215e-018 2.942e-018 -17.493 -17.531 -0.039 (0) - H[14C]O2[18O]- 3.215e-018 2.942e-018 -17.493 -17.531 -0.039 (0) - Ca[14C]O3 1.866e-018 1.869e-018 -17.729 -17.728 0.001 (0) - [14C]O[18O] 1.394e-018 1.397e-018 -17.856 -17.855 0.001 (0) - [14C]O3-2 9.570e-019 6.704e-019 -18.019 -18.174 -0.155 (0) - CaH[14C]O2[18O]+ 6.790e-020 6.229e-020 -19.168 -19.206 -0.037 (0) - CaH[14C][18O]O2+ 6.790e-020 6.229e-020 -19.168 -19.206 -0.037 (0) - CaH[14C]O[18O]O+ 6.790e-020 6.229e-020 -19.168 -19.206 -0.037 (0) - Ca[14C]O2[18O] 1.117e-020 1.119e-020 -19.952 -19.951 0.001 (0) - H[14C]O[18O]2- 6.415e-021 5.869e-021 -20.193 -20.231 -0.039 (0) - H[14C][18O]2O- 6.415e-021 5.869e-021 -20.193 -20.231 -0.039 (0) - H[14C][18O]O[18O]- 6.415e-021 5.869e-021 -20.193 -20.231 -0.039 (0) - [14C]O2[18O]-2 5.728e-021 4.013e-021 -20.242 -20.397 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.462e-016 - O[18O] 2.457e-016 2.461e-016 -15.610 -15.609 0.001 (0) - [18O]2 2.451e-019 2.455e-019 -18.611 -18.610 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.45 -126.31 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.37 -20.87 -1.50 [14C][18O]2 - [14C]H4(g) -133.97 -136.83 -2.86 [14C]H4 - [14C]O2(g) -14.01 -15.47 -1.47 [14C]O2 - [14C]O[18O](g) -16.39 -18.17 -1.79 [14C]O[18O] - [18O]2(g) -16.32 -18.61 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.53 -12.38 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.68 -6.98 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.47 -4.28 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.37 -9.68 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.49 -124.35 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.44 -39.59 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.32 -13.21 -2.89 O2 - O[18O](g) -13.02 -15.91 -2.89 O[18O] - - -Reaction step 18. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 18 9.0000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 6.56e-003 - Calcite 6.44e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.97e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 8.15e-008 6.21e-009 1.24e-005 - CaC[18O]3(s) 5.57e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 7.18e-005 5.49e-006 1.09e-002 - Ca[13C]O2[18O](s) 4.42e-007 3.38e-008 6.74e-005 - Ca[13C]O[18O]2(s) 9.07e-010 6.94e-011 1.38e-007 - Ca[13C][18O]3(s) 6.21e-013 4.75e-014 9.47e-011 - Ca[14C]O3(s) 2.13e-015 7.97e-017 3.24e-013 - Ca[14C]O2[18O](s) 1.31e-017 4.91e-019 2.00e-015 - Ca[14C]O[18O]2(s) 2.69e-020 1.01e-021 4.10e-018 - Ca[14C][18O]3(s) 1.84e-023 6.89e-025 2.81e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9937 permil - R(13C) 1.10993e-002 -7.2338 permil - R(14C) 3.27839e-013 27.88 pmc - R(18O) H2O(l) 1.99518e-003 -4.9952 permil - R(18O) OH- 1.92122e-003 -41.882 permil - R(18O) H3O+ 2.04132e-003 18.013 permil - R(18O) O2(aq) 1.99518e-003 -4.9952 permil - R(13C) CO2(aq) 1.10199e-002 -14.339 permil - R(14C) CO2(aq) 3.23160e-013 27.482 pmc - R(18O) CO2(aq) 2.07915e-003 36.879 permil - R(18O) HCO3- 1.99518e-003 -4.9952 permil - R(13C) HCO3- 1.11158e-002 -5.7634 permil - R(14C) HCO3- 3.28808e-013 27.963 pmc - R(18O) CO3-2 1.99518e-003 -4.9952 permil - R(13C) CO3-2 1.10998e-002 -7.1903 permil - R(14C) CO3-2 3.27865e-013 27.882 pmc - R(18O) Calcite 2.05262e-003 23.651 permil - R(13C) Calcite 1.11378e-002 -3.7942 permil - R(14C) Calcite 3.30111e-013 28.073 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2586e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6039e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.482e-005 6.463e-005 - [14C] 1.915e-015 1.909e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.241 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.839e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.438 -124.437 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.061e-008 6.071e-008 -7.217 -7.217 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.935e-040 - H2 2.467e-040 2.472e-040 -39.608 -39.607 0.001 (0) -O(0) 1.363e-013 - O2 6.786e-014 6.797e-014 -13.168 -13.168 0.001 (0) - O[18O] 2.708e-016 2.712e-016 -15.567 -15.567 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.396 -126.395 0.001 (0) -[13C](4) 6.482e-005 - H[13C]O3- 5.229e-005 4.783e-005 -4.282 -4.320 -0.039 (0) - [13C]O2 1.097e-005 1.099e-005 -4.960 -4.959 0.001 (0) - CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 (0) - H[13C]O[18O]O- 1.043e-007 9.544e-008 -6.982 -7.020 -0.039 (0) - H[13C]O2[18O]- 1.043e-007 9.544e-008 -6.982 -7.020 -0.039 (0) - H[13C][18O]O2- 1.043e-007 9.544e-008 -6.982 -7.020 -0.039 (0) - Ca[13C]O3 6.061e-008 6.071e-008 -7.217 -7.217 0.001 (0) - [13C]O[18O] 4.563e-008 4.571e-008 -7.341 -7.340 0.001 (0) - [13C]O3-2 3.109e-008 2.178e-008 -7.507 -7.662 -0.155 (0) - CaH[13C]O2[18O]+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) - CaH[13C]O[18O]O+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.628e-010 3.634e-010 -9.440 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) - H[13C][18O]2O- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.861e-010 1.304e-010 -9.730 -9.885 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.929 -136.928 0.001 (0) -[14C](4) 1.915e-015 - H[14C]O3- 1.547e-015 1.415e-015 -14.811 -14.849 -0.039 (0) - [14C]O2 3.218e-016 3.223e-016 -15.492 -15.492 0.001 (0) - CaH[14C]O3+ 3.266e-017 2.996e-017 -16.486 -16.523 -0.037 (0) - H[14C][18O]O2- 3.086e-018 2.823e-018 -17.511 -17.549 -0.039 (0) - H[14C]O[18O]O- 3.086e-018 2.823e-018 -17.511 -17.549 -0.039 (0) - H[14C]O2[18O]- 3.086e-018 2.823e-018 -17.511 -17.549 -0.039 (0) - Ca[14C]O3 1.790e-018 1.793e-018 -17.747 -17.746 0.001 (0) - [14C]O[18O] 1.338e-018 1.340e-018 -17.873 -17.873 0.001 (0) - [14C]O3-2 9.185e-019 6.434e-019 -18.037 -18.192 -0.155 (0) - CaH[14C]O2[18O]+ 6.516e-020 5.977e-020 -19.186 -19.223 -0.037 (0) - CaH[14C][18O]O2+ 6.516e-020 5.977e-020 -19.186 -19.223 -0.037 (0) - CaH[14C]O[18O]O+ 6.516e-020 5.977e-020 -19.186 -19.223 -0.037 (0) - Ca[14C]O2[18O] 1.072e-020 1.073e-020 -19.970 -19.969 0.001 (0) - H[14C][18O]2O- 6.157e-021 5.633e-021 -20.211 -20.249 -0.039 (0) - H[14C][18O]O[18O]- 6.157e-021 5.633e-021 -20.211 -20.249 -0.039 (0) - H[14C]O[18O]2- 6.157e-021 5.633e-021 -20.211 -20.249 -0.039 (0) - [14C]O2[18O]-2 5.497e-021 3.851e-021 -20.260 -20.414 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.713e-016 - O[18O] 2.708e-016 2.712e-016 -15.567 -15.567 0.001 (0) - [18O]2 2.701e-019 2.706e-019 -18.568 -18.568 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.54 -126.40 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.39 -20.89 -1.50 [14C][18O]2 - [14C]H4(g) -134.07 -136.93 -2.86 [14C]H4 - [14C]O2(g) -14.02 -15.49 -1.47 [14C]O2 - [14C]O[18O](g) -16.40 -18.19 -1.79 [14C]O[18O] - [18O]2(g) -16.28 -18.57 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.55 -12.40 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.70 -7.00 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.49 -4.30 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.39 -9.70 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.58 -124.44 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.46 -39.61 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.28 -13.17 -2.89 O2 - O[18O](g) -12.98 -15.87 -2.89 O[18O] - - -Reaction step 19. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 19 9.5000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 7.06e-003 - Calcite 6.94e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 4.27e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 8.77e-008 6.21e-009 1.24e-005 - CaC[18O]3(s) 6.00e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 7.73e-005 5.49e-006 1.10e-002 - Ca[13C]O2[18O](s) 4.76e-007 3.38e-008 6.74e-005 - Ca[13C]O[18O]2(s) 9.77e-010 6.94e-011 1.38e-007 - Ca[13C][18O]3(s) 6.68e-013 4.75e-014 9.47e-011 - Ca[14C]O3(s) 2.20e-015 7.35e-017 3.12e-013 - Ca[14C]O2[18O](s) 1.36e-017 4.53e-019 1.92e-015 - Ca[14C]O[18O]2(s) 2.78e-020 9.29e-022 3.94e-018 - Ca[14C][18O]3(s) 1.90e-023 6.36e-025 2.70e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9936 permil - R(13C) 1.11019e-002 -7.0076 permil - R(14C) 3.15136e-013 26.8 pmc - R(18O) H2O(l) 1.99518e-003 -4.9951 permil - R(18O) OH- 1.92122e-003 -41.882 permil - R(18O) H3O+ 2.04132e-003 18.013 permil - R(18O) O2(aq) 1.99518e-003 -4.9951 permil - R(13C) CO2(aq) 1.10224e-002 -14.114 permil - R(14C) CO2(aq) 3.10639e-013 26.417 pmc - R(18O) CO2(aq) 2.07915e-003 36.879 permil - R(18O) HCO3- 1.99518e-003 -4.9951 permil - R(13C) HCO3- 1.11183e-002 -5.537 permil - R(14C) HCO3- 3.16067e-013 26.879 pmc - R(18O) CO3-2 1.99518e-003 -4.9951 permil - R(13C) CO3-2 1.11023e-002 -6.9641 permil - R(14C) CO3-2 3.15161e-013 26.802 pmc - R(18O) Calcite 2.05263e-003 23.651 permil - R(13C) Calcite 1.11403e-002 -3.5673 permil - R(14C) Calcite 3.17321e-013 26.986 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2337e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 0 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7356e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.484e-005 6.465e-005 - [14C] 1.840e-015 1.835e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.254 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.835e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.542 -124.542 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.063e-008 6.073e-008 -7.217 -7.217 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.647e-040 - H2 2.323e-040 2.327e-040 -39.634 -39.633 0.001 (0) -O(0) 1.537e-013 - O2 7.653e-014 7.666e-014 -13.116 -13.115 0.001 (0) - O[18O] 3.054e-016 3.059e-016 -15.515 -15.514 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.500 -126.499 0.001 (0) -[13C](4) 6.484e-005 - H[13C]O3- 5.230e-005 4.785e-005 -4.282 -4.320 -0.039 (0) - [13C]O2 1.098e-005 1.099e-005 -4.960 -4.959 0.001 (0) - CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.043e-007 9.546e-008 -6.982 -7.020 -0.039 (0) - H[13C][18O]O2- 1.043e-007 9.546e-008 -6.982 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.043e-007 9.546e-008 -6.982 -7.020 -0.039 (0) - Ca[13C]O3 6.063e-008 6.073e-008 -7.217 -7.217 0.001 (0) - [13C]O[18O] 4.564e-008 4.572e-008 -7.341 -7.340 0.001 (0) - [13C]O3-2 3.110e-008 2.179e-008 -7.507 -7.662 -0.155 (0) - CaH[13C]O[18O]O+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.629e-010 3.635e-010 -9.440 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.082e-010 1.905e-010 -9.682 -9.720 -0.039 (0) - H[13C][18O]2O- 2.082e-010 1.905e-010 -9.682 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.082e-010 1.905e-010 -9.682 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.862e-010 1.304e-010 -9.730 -9.885 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.050 -137.049 0.001 (0) -[14C](4) 1.840e-015 - H[14C]O3- 1.487e-015 1.360e-015 -14.828 -14.866 -0.039 (0) - [14C]O2 3.093e-016 3.099e-016 -15.510 -15.509 0.001 (0) - CaH[14C]O3+ 3.139e-017 2.880e-017 -16.503 -16.541 -0.037 (0) - H[14C][18O]O2- 2.966e-018 2.714e-018 -17.528 -17.566 -0.039 (0) - H[14C]O[18O]O- 2.966e-018 2.714e-018 -17.528 -17.566 -0.039 (0) - H[14C]O2[18O]- 2.966e-018 2.714e-018 -17.528 -17.566 -0.039 (0) - Ca[14C]O3 1.721e-018 1.724e-018 -17.764 -17.763 0.001 (0) - [14C]O[18O] 1.286e-018 1.288e-018 -17.891 -17.890 0.001 (0) - [14C]O3-2 8.829e-019 6.185e-019 -18.054 -18.209 -0.155 (0) - CaH[14C]O2[18O]+ 6.264e-020 5.746e-020 -19.203 -19.241 -0.037 (0) - CaH[14C][18O]O2+ 6.264e-020 5.746e-020 -19.203 -19.241 -0.037 (0) - CaH[14C]O[18O]O+ 6.264e-020 5.746e-020 -19.203 -19.241 -0.037 (0) - Ca[14C]O2[18O] 1.030e-020 1.032e-020 -19.987 -19.986 0.001 (0) - H[14C][18O]O[18O]- 5.918e-021 5.414e-021 -20.228 -20.266 -0.039 (0) - H[14C]O[18O]2- 5.918e-021 5.414e-021 -20.228 -20.266 -0.039 (0) - H[14C][18O]2O- 5.918e-021 5.414e-021 -20.228 -20.266 -0.039 (0) - [14C]O2[18O]-2 5.284e-021 3.702e-021 -20.277 -20.432 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 3.060e-016 - O[18O] 3.054e-016 3.059e-016 -15.515 -15.514 0.001 (0) - [18O]2 3.047e-019 3.052e-019 -18.516 -18.515 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.64 -126.50 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.41 -20.91 -1.50 [14C][18O]2 - [14C]H4(g) -134.19 -137.05 -2.86 [14C]H4 - [14C]O2(g) -14.04 -15.51 -1.47 [14C]O2 - [14C]O[18O](g) -16.42 -18.21 -1.79 [14C]O[18O] - [18O]2(g) -16.23 -18.52 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.57 -12.41 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.72 -7.01 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.51 -4.31 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.40 -9.71 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.68 -124.54 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.48 -39.63 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.22 -13.12 -2.89 O2 - O[18O](g) -12.92 -15.82 -2.89 O[18O] - - -Reaction step 20. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 20 1.0000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 7.56e-003 - Calcite 7.43e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 4.57e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 9.39e-008 6.21e-009 1.24e-005 - CaC[18O]3(s) 6.42e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 8.28e-005 5.49e-006 1.10e-002 - Ca[13C]O2[18O](s) 5.10e-007 3.38e-008 6.74e-005 - Ca[13C]O[18O]2(s) 1.05e-009 6.94e-011 1.38e-007 - Ca[13C][18O]3(s) 7.16e-013 4.75e-014 9.47e-011 - Ca[14C]O3(s) 2.27e-015 6.80e-017 3.00e-013 - Ca[14C]O2[18O](s) 1.40e-017 4.19e-019 1.85e-015 - Ca[14C]O[18O]2(s) 2.87e-020 8.60e-022 3.80e-018 - Ca[14C][18O]3(s) 1.96e-023 5.88e-025 2.60e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9934 permil - R(13C) 1.11042e-002 -6.7983 permil - R(14C) 3.03381e-013 25.8 pmc - R(18O) H2O(l) 1.99518e-003 -4.995 permil - R(18O) OH- 1.92122e-003 -41.882 permil - R(18O) H3O+ 2.04132e-003 18.013 permil - R(18O) O2(aq) 1.99518e-003 -4.995 permil - R(13C) CO2(aq) 1.10247e-002 -13.906 permil - R(14C) CO2(aq) 2.99051e-013 25.432 pmc - R(18O) CO2(aq) 2.07915e-003 36.879 permil - R(18O) HCO3- 1.99518e-003 -4.995 permil - R(13C) HCO3- 1.11206e-002 -5.3273 permil - R(14C) HCO3- 3.04277e-013 25.876 pmc - R(18O) CO3-2 1.99518e-003 -4.995 permil - R(13C) CO3-2 1.11047e-002 -6.7548 permil - R(14C) CO3-2 3.03405e-013 25.802 pmc - R(18O) Calcite 2.05263e-003 23.651 permil - R(13C) Calcite 1.11427e-002 -3.3572 permil - R(14C) Calcite 3.05484e-013 25.979 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2654e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7041e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.485e-005 6.466e-005 - [14C] 1.772e-015 1.767e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.277 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.849e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.730 -124.729 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.105e-006 1.013e-006 -5.957 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.064e-008 6.074e-008 -7.217 -7.217 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.171e-040 - H2 2.086e-040 2.089e-040 -39.681 -39.680 0.001 (0) -O(0) 1.907e-013 - O2 9.497e-014 9.513e-014 -13.022 -13.022 0.001 (0) - O[18O] 3.790e-016 3.796e-016 -15.421 -15.421 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.688 -126.687 0.001 (0) -[13C](4) 6.485e-005 - H[13C]O3- 5.231e-005 4.786e-005 -4.281 -4.320 -0.039 (0) - [13C]O2 1.098e-005 1.100e-005 -4.959 -4.959 0.001 (0) - CaH[13C]O3+ 1.105e-006 1.013e-006 -5.957 -5.994 -0.037 (0) - H[13C][18O]O2- 1.044e-007 9.548e-008 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.044e-007 9.548e-008 -6.981 -7.020 -0.039 (0) - H[13C]O2[18O]- 1.044e-007 9.548e-008 -6.981 -7.020 -0.039 (0) - Ca[13C]O3 6.064e-008 6.074e-008 -7.217 -7.217 0.001 (0) - [13C]O[18O] 4.565e-008 4.573e-008 -7.341 -7.340 0.001 (0) - [13C]O3-2 3.111e-008 2.179e-008 -7.507 -7.662 -0.155 (0) - CaH[13C][18O]O2+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) - CaH[13C]O[18O]O+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.630e-010 3.636e-010 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.082e-010 1.905e-010 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.082e-010 1.905e-010 -9.681 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.082e-010 1.905e-010 -9.681 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.862e-010 1.304e-010 -9.730 -9.885 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.254 -137.253 0.001 (0) -[14C](4) 1.772e-015 - H[14C]O3- 1.431e-015 1.309e-015 -14.844 -14.883 -0.039 (0) - [14C]O2 2.978e-016 2.983e-016 -15.526 -15.525 0.001 (0) - CaH[14C]O3+ 3.022e-017 2.772e-017 -16.520 -16.557 -0.037 (0) - H[14C][18O]O2- 2.856e-018 2.612e-018 -17.544 -17.583 -0.039 (0) - H[14C]O[18O]O- 2.856e-018 2.612e-018 -17.544 -17.583 -0.039 (0) - H[14C]O2[18O]- 2.856e-018 2.612e-018 -17.544 -17.583 -0.039 (0) - Ca[14C]O3 1.657e-018 1.660e-018 -17.781 -17.780 0.001 (0) - [14C]O[18O] 1.238e-018 1.240e-018 -17.907 -17.906 0.001 (0) - [14C]O3-2 8.499e-019 5.954e-019 -18.071 -18.225 -0.155 (0) - CaH[14C]O2[18O]+ 6.030e-020 5.532e-020 -19.220 -19.257 -0.037 (0) - CaH[14C][18O]O2+ 6.030e-020 5.532e-020 -19.220 -19.257 -0.037 (0) - CaH[14C]O[18O]O+ 6.030e-020 5.532e-020 -19.220 -19.257 -0.037 (0) - Ca[14C]O2[18O] 9.917e-021 9.933e-021 -20.004 -20.003 0.001 (0) - H[14C]O[18O]2- 5.697e-021 5.212e-021 -20.244 -20.283 -0.039 (0) - H[14C][18O]2O- 5.697e-021 5.212e-021 -20.244 -20.283 -0.039 (0) - H[14C][18O]O[18O]- 5.697e-021 5.212e-021 -20.244 -20.283 -0.039 (0) - [14C]O2[18O]-2 5.087e-021 3.564e-021 -20.294 -20.448 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 3.797e-016 - O[18O] 3.790e-016 3.796e-016 -15.421 -15.421 0.001 (0) - [18O]2 3.781e-019 3.787e-019 -18.422 -18.422 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.83 -126.69 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.42 -20.93 -1.50 [14C][18O]2 - [14C]H4(g) -134.39 -137.25 -2.86 [14C]H4 - [14C]O2(g) -14.06 -15.53 -1.47 [14C]O2 - [14C]O[18O](g) -16.44 -18.23 -1.79 [14C]O[18O] - [18O]2(g) -16.13 -18.42 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.59 -12.43 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.73 -7.03 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.52 -4.33 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.42 -9.73 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.87 -124.73 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.53 -39.68 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.13 -13.02 -2.89 O2 - O[18O](g) -12.83 -15.72 -2.89 O[18O] - - -Reaction step 21. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 21 1.0500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 8.06e-003 - Calcite 7.92e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 4.88e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.00e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 6.85e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 8.82e-005 5.49e-006 1.10e-002 - Ca[13C]O2[18O](s) 5.43e-007 3.38e-008 6.75e-005 - Ca[13C]O[18O]2(s) 1.12e-009 6.94e-011 1.38e-007 - Ca[13C][18O]3(s) 7.63e-013 4.75e-014 9.47e-011 - Ca[14C]O3(s) 2.33e-015 6.31e-017 2.89e-013 - Ca[14C]O2[18O](s) 1.44e-017 3.89e-019 1.78e-015 - Ca[14C]O[18O]2(s) 2.95e-020 7.98e-022 3.66e-018 - Ca[14C][18O]3(s) 2.02e-023 5.46e-025 2.50e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9933 permil - R(13C) 1.11064e-002 -6.604 permil - R(14C) 2.92472e-013 24.872 pmc - R(18O) H2O(l) 1.99518e-003 -4.9948 permil - R(18O) OH- 1.92122e-003 -41.882 permil - R(18O) H3O+ 2.04132e-003 18.013 permil - R(18O) O2(aq) 1.99518e-003 -4.9948 permil - R(13C) CO2(aq) 1.10269e-002 -13.713 permil - R(14C) CO2(aq) 2.88297e-013 24.517 pmc - R(18O) CO2(aq) 2.07915e-003 36.879 permil - R(18O) HCO3- 1.99518e-003 -4.9948 permil - R(13C) HCO3- 1.11228e-002 -5.1328 permil - R(14C) HCO3- 2.93335e-013 24.946 pmc - R(18O) CO3-2 1.99518e-003 -4.9948 permil - R(13C) CO3-2 1.11069e-002 -6.5605 permil - R(14C) CO3-2 2.92494e-013 24.874 pmc - R(18O) Calcite 2.05263e-003 23.651 permil - R(13C) Calcite 1.11448e-002 -3.1623 permil - R(14C) Calcite 2.94499e-013 25.045 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2571e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.72e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.486e-005 6.467e-005 - [14C] 1.708e-015 1.703e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.266 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.842e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.638 -124.637 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.105e-006 1.013e-006 -5.957 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.065e-008 6.075e-008 -7.217 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.399e-040 - H2 2.200e-040 2.203e-040 -39.658 -39.657 0.001 (0) -O(0) 1.715e-013 - O2 8.539e-014 8.553e-014 -13.069 -13.068 0.001 (0) - O[18O] 3.408e-016 3.413e-016 -15.468 -15.467 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.595 -126.594 0.001 (0) -[13C](4) 6.486e-005 - H[13C]O3- 5.232e-005 4.786e-005 -4.281 -4.320 -0.039 (0) - [13C]O2 1.098e-005 1.100e-005 -4.959 -4.959 0.001 (0) - CaH[13C]O3+ 1.105e-006 1.013e-006 -5.957 -5.994 -0.037 (0) - H[13C]O[18O]O- 1.044e-007 9.550e-008 -6.981 -7.020 -0.039 (0) - H[13C]O2[18O]- 1.044e-007 9.550e-008 -6.981 -7.020 -0.039 (0) - H[13C][18O]O2- 1.044e-007 9.550e-008 -6.981 -7.020 -0.039 (0) - Ca[13C]O3 6.065e-008 6.075e-008 -7.217 -7.216 0.001 (0) - [13C]O[18O] 4.566e-008 4.574e-008 -7.340 -7.340 0.001 (0) - [13C]O3-2 3.111e-008 2.180e-008 -7.507 -7.662 -0.155 (0) - CaH[13C]O2[18O]+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) - CaH[13C]O[18O]O+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.630e-010 3.636e-010 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.083e-010 1.905e-010 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.083e-010 1.905e-010 -9.681 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.083e-010 1.905e-010 -9.681 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.862e-010 1.305e-010 -9.730 -9.885 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.178 -137.177 0.001 (0) -[14C](4) 1.708e-015 - H[14C]O3- 1.380e-015 1.262e-015 -14.860 -14.899 -0.039 (0) - [14C]O2 2.871e-016 2.876e-016 -15.542 -15.541 0.001 (0) - CaH[14C]O3+ 2.914e-017 2.673e-017 -16.536 -16.573 -0.037 (0) - H[14C][18O]O2- 2.753e-018 2.519e-018 -17.560 -17.599 -0.039 (0) - H[14C]O[18O]O- 2.753e-018 2.519e-018 -17.560 -17.599 -0.039 (0) - H[14C]O2[18O]- 2.753e-018 2.519e-018 -17.560 -17.599 -0.039 (0) - Ca[14C]O3 1.597e-018 1.600e-018 -17.797 -17.796 0.001 (0) - [14C]O[18O] 1.194e-018 1.196e-018 -17.923 -17.922 0.001 (0) - [14C]O3-2 8.194e-019 5.740e-019 -18.087 -18.241 -0.155 (0) - CaH[14C]O2[18O]+ 5.813e-020 5.333e-020 -19.236 -19.273 -0.037 (0) - CaH[14C][18O]O2+ 5.813e-020 5.333e-020 -19.236 -19.273 -0.037 (0) - CaH[14C]O[18O]O+ 5.813e-020 5.333e-020 -19.236 -19.273 -0.037 (0) - Ca[14C]O2[18O] 9.560e-021 9.576e-021 -20.020 -20.019 0.001 (0) - H[14C][18O]2O- 5.492e-021 5.025e-021 -20.260 -20.299 -0.039 (0) - H[14C][18O]O[18O]- 5.492e-021 5.025e-021 -20.260 -20.299 -0.039 (0) - H[14C]O[18O]2- 5.492e-021 5.025e-021 -20.260 -20.299 -0.039 (0) - [14C]O2[18O]-2 4.904e-021 3.436e-021 -20.309 -20.464 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 3.414e-016 - O[18O] 3.408e-016 3.413e-016 -15.468 -15.467 0.001 (0) - [18O]2 3.399e-019 3.405e-019 -18.469 -18.468 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.73 -126.59 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.44 -20.94 -1.50 [14C][18O]2 - [14C]H4(g) -134.32 -137.18 -2.86 [14C]H4 - [14C]O2(g) -14.07 -15.54 -1.47 [14C]O2 - [14C]O[18O](g) -16.45 -18.24 -1.79 [14C]O[18O] - [18O]2(g) -16.18 -18.47 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.60 -12.45 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.75 -7.05 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.54 -4.35 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.44 -9.75 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.78 -124.64 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.51 -39.66 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.18 -13.07 -2.89 O2 - O[18O](g) -12.88 -15.77 -2.89 O[18O] - - -Reaction step 22. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 22 1.1000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 8.56e-003 - Calcite 8.41e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 5.18e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.06e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 7.27e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 9.37e-005 5.49e-006 1.10e-002 - Ca[13C]O2[18O](s) 5.77e-007 3.38e-008 6.75e-005 - Ca[13C]O[18O]2(s) 1.18e-009 6.94e-011 1.38e-007 - Ca[13C][18O]3(s) 8.11e-013 4.75e-014 9.48e-011 - Ca[14C]O3(s) 2.39e-015 5.88e-017 2.79e-013 - Ca[14C]O2[18O](s) 1.47e-017 3.62e-019 1.72e-015 - Ca[14C]O[18O]2(s) 3.02e-020 7.43e-022 3.53e-018 - Ca[14C][18O]3(s) 2.07e-023 5.08e-025 2.42e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9932 permil - R(13C) 1.11084e-002 -6.4232 permil - R(14C) 2.82319e-013 24.009 pmc - R(18O) H2O(l) 1.99518e-003 -4.9947 permil - R(18O) OH- 1.92122e-003 -41.882 permil - R(18O) H3O+ 2.04132e-003 18.013 permil - R(18O) O2(aq) 1.99518e-003 -4.9947 permil - R(13C) CO2(aq) 1.10289e-002 -13.534 permil - R(14C) CO2(aq) 2.78290e-013 23.666 pmc - R(18O) CO2(aq) 2.07915e-003 36.879 permil - R(18O) HCO3- 1.99518e-003 -4.9947 permil - R(13C) HCO3- 1.11248e-002 -4.9517 permil - R(14C) HCO3- 2.83153e-013 24.08 pmc - R(18O) CO3-2 1.99518e-003 -4.9947 permil - R(13C) CO3-2 1.11089e-002 -6.3797 permil - R(14C) CO3-2 2.82341e-013 24.011 pmc - R(18O) Calcite 2.05263e-003 23.652 permil - R(13C) Calcite 1.11469e-002 -2.9809 permil - R(14C) Calcite 2.84276e-013 24.175 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2738e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.663e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.487e-005 6.468e-005 - [14C] 1.649e-015 1.644e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.279 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.851e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.746 -124.746 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.066e-008 6.076e-008 -7.217 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.132e-040 - H2 2.066e-040 2.069e-040 -39.685 -39.684 0.001 (0) -O(0) 1.944e-013 - O2 9.679e-014 9.695e-014 -13.014 -13.013 0.001 (0) - O[18O] 3.862e-016 3.869e-016 -15.413 -15.412 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.704 -126.703 0.001 (0) -[13C](4) 6.487e-005 - H[13C]O3- 5.233e-005 4.787e-005 -4.281 -4.320 -0.039 (0) - [13C]O2 1.098e-005 1.100e-005 -4.959 -4.959 0.001 (0) - CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.044e-007 9.552e-008 -6.981 -7.020 -0.039 (0) - H[13C][18O]O2- 1.044e-007 9.552e-008 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.044e-007 9.552e-008 -6.981 -7.020 -0.039 (0) - Ca[13C]O3 6.066e-008 6.076e-008 -7.217 -7.216 0.001 (0) - [13C]O[18O] 4.567e-008 4.575e-008 -7.340 -7.340 0.001 (0) - [13C]O3-2 3.112e-008 2.180e-008 -7.507 -7.662 -0.155 (0) - CaH[13C]O[18O]O+ 2.205e-009 2.022e-009 -8.657 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.205e-009 2.022e-009 -8.657 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.205e-009 2.022e-009 -8.657 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.631e-010 3.637e-010 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.863e-010 1.305e-010 -9.730 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.302 -137.301 0.001 (0) -[14C](4) 1.649e-015 - H[14C]O3- 1.332e-015 1.218e-015 -14.876 -14.914 -0.039 (0) - [14C]O2 2.771e-016 2.776e-016 -15.557 -15.557 0.001 (0) - CaH[14C]O3+ 2.812e-017 2.580e-017 -16.551 -16.588 -0.037 (0) - H[14C][18O]O2- 2.657e-018 2.431e-018 -17.576 -17.614 -0.039 (0) - H[14C]O[18O]O- 2.657e-018 2.431e-018 -17.576 -17.614 -0.039 (0) - H[14C]O2[18O]- 2.657e-018 2.431e-018 -17.576 -17.614 -0.039 (0) - Ca[14C]O3 1.542e-018 1.544e-018 -17.812 -17.811 0.001 (0) - [14C]O[18O] 1.152e-018 1.154e-018 -17.938 -17.938 0.001 (0) - [14C]O3-2 7.909e-019 5.541e-019 -18.102 -18.256 -0.155 (0) - CaH[14C]O2[18O]+ 5.611e-020 5.147e-020 -19.251 -19.288 -0.037 (0) - CaH[14C][18O]O2+ 5.611e-020 5.147e-020 -19.251 -19.288 -0.037 (0) - CaH[14C]O[18O]O+ 5.611e-020 5.147e-020 -19.251 -19.288 -0.037 (0) - Ca[14C]O2[18O] 9.229e-021 9.244e-021 -20.035 -20.034 0.001 (0) - H[14C][18O]O[18O]- 5.302e-021 4.850e-021 -20.276 -20.314 -0.039 (0) - H[14C]O[18O]2- 5.302e-021 4.850e-021 -20.276 -20.314 -0.039 (0) - H[14C][18O]2O- 5.302e-021 4.850e-021 -20.276 -20.314 -0.039 (0) - [14C]O2[18O]-2 4.734e-021 3.316e-021 -20.325 -20.479 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 3.870e-016 - O[18O] 3.862e-016 3.869e-016 -15.413 -15.412 0.001 (0) - [18O]2 3.853e-019 3.859e-019 -18.414 -18.413 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.84 -126.70 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.45 -20.96 -1.50 [14C][18O]2 - [14C]H4(g) -134.44 -137.30 -2.86 [14C]H4 - [14C]O2(g) -14.09 -15.56 -1.47 [14C]O2 - [14C]O[18O](g) -16.47 -18.26 -1.79 [14C]O[18O] - [18O]2(g) -16.12 -18.41 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.62 -12.46 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.76 -7.06 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.55 -4.36 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.45 -9.76 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.89 -124.75 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.53 -39.68 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.12 -13.01 -2.89 O2 - O[18O](g) -12.82 -15.71 -2.89 O[18O] - - -Reaction step 23. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 23 1.1500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 9.06e-003 - Calcite 8.90e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 5.48e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.13e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 7.70e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 9.92e-005 5.49e-006 1.10e-002 - Ca[13C]O2[18O](s) 6.11e-007 3.38e-008 6.75e-005 - Ca[13C]O[18O]2(s) 1.25e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 8.58e-013 4.75e-014 9.48e-011 - Ca[14C]O3(s) 2.45e-015 5.48e-017 2.70e-013 - Ca[14C]O2[18O](s) 1.51e-017 3.38e-019 1.66e-015 - Ca[14C]O[18O]2(s) 3.09e-020 6.93e-022 3.41e-018 - Ca[14C][18O]3(s) 2.11e-023 4.74e-025 2.34e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.993 permil - R(13C) 1.11103e-002 -6.2545 permil - R(14C) 2.72848e-013 23.204 pmc - R(18O) H2O(l) 1.99518e-003 -4.9945 permil - R(18O) OH- 1.92122e-003 -41.882 permil - R(18O) H3O+ 2.04132e-003 18.013 permil - R(18O) O2(aq) 1.99518e-003 -4.9945 permil - R(13C) CO2(aq) 1.10308e-002 -13.366 permil - R(14C) CO2(aq) 2.68954e-013 22.872 pmc - R(18O) CO2(aq) 2.07915e-003 36.879 permil - R(18O) HCO3- 1.99518e-003 -4.9945 permil - R(13C) HCO3- 1.11267e-002 -4.7828 permil - R(14C) HCO3- 2.73654e-013 23.272 pmc - R(18O) CO3-2 1.99518e-003 -4.9945 permil - R(13C) CO3-2 1.11108e-002 -6.211 permil - R(14C) CO3-2 2.72869e-013 23.205 pmc - R(18O) Calcite 2.05263e-003 23.652 permil - R(13C) Calcite 1.11488e-002 -2.8116 permil - R(14C) Calcite 2.74739e-013 23.364 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2832e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.729e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.489e-005 6.470e-005 - [14C] 1.593e-015 1.589e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.296 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.853e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.880 -124.879 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.067e-008 6.077e-008 -7.217 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.826e-040 - H2 1.913e-040 1.916e-040 -39.718 -39.718 0.001 (0) -O(0) 2.266e-013 - O2 1.129e-013 1.131e-013 -12.947 -12.947 0.001 (0) - O[18O] 4.504e-016 4.511e-016 -15.346 -15.346 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.837 -126.837 0.001 (0) -[13C](4) 6.489e-005 - H[13C]O3- 5.234e-005 4.788e-005 -4.281 -4.320 -0.039 (0) - [13C]O2 1.098e-005 1.100e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 (0) - H[13C][18O]O2- 1.044e-007 9.553e-008 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.044e-007 9.553e-008 -6.981 -7.020 -0.039 (0) - H[13C]O2[18O]- 1.044e-007 9.553e-008 -6.981 -7.020 -0.039 (0) - Ca[13C]O3 6.067e-008 6.077e-008 -7.217 -7.216 0.001 (0) - [13C]O[18O] 4.568e-008 4.575e-008 -7.340 -7.340 0.001 (0) - [13C]O3-2 3.112e-008 2.180e-008 -7.507 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 (0) - CaH[13C]O[18O]O+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.632e-010 3.638e-010 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.863e-010 1.305e-010 -9.730 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.450 -137.450 0.001 (0) -[14C](4) 1.593e-015 - H[14C]O3- 1.287e-015 1.178e-015 -14.890 -14.929 -0.039 (0) - [14C]O2 2.678e-016 2.683e-016 -15.572 -15.571 0.001 (0) - CaH[14C]O3+ 2.718e-017 2.493e-017 -16.566 -16.603 -0.037 (0) - H[14C][18O]O2- 2.568e-018 2.350e-018 -17.590 -17.629 -0.039 (0) - H[14C]O[18O]O- 2.568e-018 2.350e-018 -17.590 -17.629 -0.039 (0) - H[14C]O2[18O]- 2.568e-018 2.350e-018 -17.590 -17.629 -0.039 (0) - Ca[14C]O3 1.490e-018 1.493e-018 -17.827 -17.826 0.001 (0) - [14C]O[18O] 1.114e-018 1.116e-018 -17.953 -17.953 0.001 (0) - [14C]O3-2 7.644e-019 5.355e-019 -18.117 -18.271 -0.155 (0) - CaH[14C]O2[18O]+ 5.423e-020 4.975e-020 -19.266 -19.303 -0.037 (0) - CaH[14C][18O]O2+ 5.423e-020 4.975e-020 -19.266 -19.303 -0.037 (0) - CaH[14C]O[18O]O+ 5.423e-020 4.975e-020 -19.266 -19.303 -0.037 (0) - Ca[14C]O2[18O] 8.919e-021 8.934e-021 -20.050 -20.049 0.001 (0) - H[14C]O[18O]2- 5.124e-021 4.688e-021 -20.290 -20.329 -0.039 (0) - H[14C][18O]2O- 5.124e-021 4.688e-021 -20.290 -20.329 -0.039 (0) - H[14C][18O]O[18O]- 5.124e-021 4.688e-021 -20.290 -20.329 -0.039 (0) - [14C]O2[18O]-2 4.575e-021 3.205e-021 -20.340 -20.494 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 4.513e-016 - O[18O] 4.504e-016 4.511e-016 -15.346 -15.346 0.001 (0) - [18O]2 4.493e-019 4.501e-019 -18.347 -18.347 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.98 -126.84 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.47 -20.97 -1.50 [14C][18O]2 - [14C]H4(g) -134.59 -137.45 -2.86 [14C]H4 - [14C]O2(g) -14.10 -15.57 -1.47 [14C]O2 - [14C]O[18O](g) -16.48 -18.27 -1.79 [14C]O[18O] - [18O]2(g) -16.06 -18.35 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.63 -12.48 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.78 -7.08 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.57 -4.38 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.47 -9.78 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.02 -124.88 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.57 -39.72 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.05 -12.95 -2.89 O2 - O[18O](g) -12.75 -15.65 -2.89 O[18O] - - -Reaction step 24. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 24 1.2000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 9.56e-003 - Calcite 9.39e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 5.78e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.19e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 8.12e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.05e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 6.45e-007 3.38e-008 6.75e-005 - Ca[13C]O[18O]2(s) 1.32e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 9.06e-013 4.75e-014 9.48e-011 - Ca[14C]O3(s) 2.50e-015 5.13e-017 2.61e-013 - Ca[14C]O2[18O](s) 1.54e-017 3.16e-019 1.61e-015 - Ca[14C]O[18O]2(s) 3.16e-020 6.48e-022 3.30e-018 - Ca[14C][18O]3(s) 2.16e-023 4.43e-025 2.26e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9929 permil - R(13C) 1.11120e-002 -6.0968 permil - R(14C) 2.63992e-013 22.45 pmc - R(18O) H2O(l) 1.99519e-003 -4.9944 permil - R(18O) OH- 1.92122e-003 -41.882 permil - R(18O) H3O+ 2.04132e-003 18.013 permil - R(18O) O2(aq) 1.99519e-003 -4.9944 permil - R(13C) CO2(aq) 1.10325e-002 -13.21 permil - R(14C) CO2(aq) 2.60224e-013 22.13 pmc - R(18O) CO2(aq) 2.07915e-003 36.879 permil - R(18O) HCO3- 1.99519e-003 -4.9944 permil - R(13C) HCO3- 1.11285e-002 -4.6248 permil - R(14C) HCO3- 2.64772e-013 22.517 pmc - R(18O) CO3-2 1.99519e-003 -4.9944 permil - R(13C) CO3-2 1.11125e-002 -6.0532 permil - R(14C) CO3-2 2.64012e-013 22.452 pmc - R(18O) Calcite 2.05263e-003 23.652 permil - R(13C) Calcite 1.11505e-002 -2.6533 permil - R(14C) Calcite 2.65822e-013 22.606 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.255e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.652e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.490e-005 6.471e-005 - [14C] 1.542e-015 1.537e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.294 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.854e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.862 -124.861 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.068e-008 6.078e-008 -7.217 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.866e-040 - H2 1.933e-040 1.936e-040 -39.714 -39.713 0.001 (0) -O(0) 2.220e-013 - O2 1.106e-013 1.108e-013 -12.956 -12.956 0.001 (0) - O[18O] 4.412e-016 4.419e-016 -15.355 -15.355 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.819 -126.819 0.001 (0) -[13C](4) 6.490e-005 - H[13C]O3- 5.234e-005 4.789e-005 -4.281 -4.320 -0.039 (0) - [13C]O2 1.099e-005 1.100e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 (0) - H[13C]O[18O]O- 1.044e-007 9.555e-008 -6.981 -7.020 -0.039 (0) - H[13C]O2[18O]- 1.044e-007 9.555e-008 -6.981 -7.020 -0.039 (0) - H[13C][18O]O2- 1.044e-007 9.555e-008 -6.981 -7.020 -0.039 (0) - Ca[13C]O3 6.068e-008 6.078e-008 -7.217 -7.216 0.001 (0) - [13C]O[18O] 4.569e-008 4.576e-008 -7.340 -7.340 0.001 (0) - [13C]O3-2 3.113e-008 2.181e-008 -7.507 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 (0) - CaH[13C]O[18O]O+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.632e-010 3.638e-010 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.084e-010 1.906e-010 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.084e-010 1.906e-010 -9.681 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.084e-010 1.906e-010 -9.681 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.863e-010 1.305e-010 -9.730 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.447 -137.446 0.001 (0) -[14C](4) 1.542e-015 - H[14C]O3- 1.245e-015 1.139e-015 -14.905 -14.943 -0.039 (0) - [14C]O2 2.591e-016 2.596e-016 -15.586 -15.586 0.001 (0) - CaH[14C]O3+ 2.630e-017 2.412e-017 -16.580 -16.618 -0.037 (0) - H[14C][18O]O2- 2.485e-018 2.273e-018 -17.605 -17.643 -0.039 (0) - H[14C]O[18O]O- 2.485e-018 2.273e-018 -17.605 -17.643 -0.039 (0) - H[14C]O2[18O]- 2.485e-018 2.273e-018 -17.605 -17.643 -0.039 (0) - Ca[14C]O3 1.442e-018 1.444e-018 -17.841 -17.840 0.001 (0) - [14C]O[18O] 1.078e-018 1.079e-018 -17.968 -17.967 0.001 (0) - [14C]O3-2 7.396e-019 5.181e-019 -18.131 -18.286 -0.155 (0) - CaH[14C]O2[18O]+ 5.247e-020 4.813e-020 -19.280 -19.318 -0.037 (0) - CaH[14C][18O]O2+ 5.247e-020 4.813e-020 -19.280 -19.318 -0.037 (0) - CaH[14C]O[18O]O+ 5.247e-020 4.813e-020 -19.280 -19.318 -0.037 (0) - Ca[14C]O2[18O] 8.629e-021 8.644e-021 -20.064 -20.063 0.001 (0) - H[14C][18O]2O- 4.958e-021 4.536e-021 -20.305 -20.343 -0.039 (0) - H[14C][18O]O[18O]- 4.958e-021 4.536e-021 -20.305 -20.343 -0.039 (0) - H[14C]O[18O]2- 4.958e-021 4.536e-021 -20.305 -20.343 -0.039 (0) - [14C]O2[18O]-2 4.427e-021 3.101e-021 -20.354 -20.508 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 4.421e-016 - O[18O] 4.412e-016 4.419e-016 -15.355 -15.355 0.001 (0) - [18O]2 4.401e-019 4.409e-019 -18.356 -18.356 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.96 -126.82 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.48 -20.99 -1.50 [14C][18O]2 - [14C]H4(g) -134.59 -137.45 -2.86 [14C]H4 - [14C]O2(g) -14.12 -15.59 -1.47 [14C]O2 - [14C]O[18O](g) -16.50 -18.29 -1.79 [14C]O[18O] - [18O]2(g) -16.07 -18.36 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.65 -12.49 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.79 -7.09 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.58 -4.39 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.48 -9.79 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.00 -124.86 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.56 -39.71 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.06 -12.96 -2.89 O2 - O[18O](g) -12.76 -15.66 -2.89 O[18O] - - -Reaction step 25. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 25 1.2500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.01e-002 - Calcite 9.88e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 6.09e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.25e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 8.55e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.10e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 6.79e-007 3.38e-008 6.75e-005 - Ca[13C]O[18O]2(s) 1.39e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 9.53e-013 4.75e-014 9.48e-011 - Ca[14C]O3(s) 2.54e-015 4.80e-017 2.53e-013 - Ca[14C]O2[18O](s) 1.57e-017 2.96e-019 1.56e-015 - Ca[14C]O[18O]2(s) 3.22e-020 6.07e-022 3.20e-018 - Ca[14C][18O]3(s) 2.20e-023 4.15e-025 2.19e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9927 permil - R(13C) 1.11137e-002 -5.9489 permil - R(14C) 2.55692e-013 21.745 pmc - R(18O) H2O(l) 1.99519e-003 -4.9943 permil - R(18O) OH- 1.92122e-003 -41.881 permil - R(18O) H3O+ 2.04132e-003 18.014 permil - R(18O) O2(aq) 1.99519e-003 -4.9943 permil - R(13C) CO2(aq) 1.10342e-002 -13.063 permil - R(14C) CO2(aq) 2.52043e-013 21.434 pmc - R(18O) CO2(aq) 2.07915e-003 36.88 permil - R(18O) HCO3- 1.99519e-003 -4.9943 permil - R(13C) HCO3- 1.11301e-002 -4.4767 permil - R(14C) HCO3- 2.56448e-013 21.809 pmc - R(18O) CO3-2 1.99519e-003 -4.9943 permil - R(13C) CO3-2 1.11142e-002 -5.9054 permil - R(14C) CO3-2 2.55712e-013 21.746 pmc - R(18O) Calcite 2.05263e-003 23.652 permil - R(13C) Calcite 1.11522e-002 -2.5049 permil - R(14C) Calcite 2.57465e-013 21.895 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2539e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.6605e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6398e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.490e-005 6.472e-005 - [14C] 1.493e-015 1.489e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.301 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.858e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.919 -124.918 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.069e-008 6.079e-008 -7.217 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.741e-040 - H2 1.871e-040 1.874e-040 -39.728 -39.727 0.001 (0) -O(0) 2.371e-013 - O2 1.181e-013 1.183e-013 -12.928 -12.927 0.001 (0) - O[18O] 4.712e-016 4.719e-016 -15.327 -15.326 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.876 -126.876 0.001 (0) -[13C](4) 6.490e-005 - H[13C]O3- 5.235e-005 4.790e-005 -4.281 -4.320 -0.039 (0) - [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.045e-007 9.556e-008 -6.981 -7.020 -0.039 (0) - H[13C][18O]O2- 1.045e-007 9.556e-008 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.045e-007 9.556e-008 -6.981 -7.020 -0.039 (0) - Ca[13C]O3 6.069e-008 6.079e-008 -7.217 -7.216 0.001 (0) - [13C]O[18O] 4.569e-008 4.577e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.113e-008 2.181e-008 -7.507 -7.661 -0.155 (0) - CaH[13C]O[18O]O+ 2.206e-009 2.023e-009 -8.656 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.206e-009 2.023e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.206e-009 2.023e-009 -8.656 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.633e-010 3.639e-010 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.864e-010 1.305e-010 -9.730 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.518 -137.517 0.001 (0) -[14C](4) 1.493e-015 - H[14C]O3- 1.206e-015 1.104e-015 -14.919 -14.957 -0.039 (0) - [14C]O2 2.510e-016 2.514e-016 -15.600 -15.600 0.001 (0) - CaH[14C]O3+ 2.547e-017 2.337e-017 -16.594 -16.631 -0.037 (0) - H[14C][18O]O2- 2.407e-018 2.202e-018 -17.619 -17.657 -0.039 (0) - H[14C]O[18O]O- 2.407e-018 2.202e-018 -17.619 -17.657 -0.039 (0) - H[14C]O2[18O]- 2.407e-018 2.202e-018 -17.619 -17.657 -0.039 (0) - Ca[14C]O3 1.396e-018 1.399e-018 -17.855 -17.854 0.001 (0) - [14C]O[18O] 1.044e-018 1.045e-018 -17.981 -17.981 0.001 (0) - [14C]O3-2 7.163e-019 5.018e-019 -18.145 -18.299 -0.155 (0) - CaH[14C]O2[18O]+ 5.082e-020 4.662e-020 -19.294 -19.331 -0.037 (0) - CaH[14C][18O]O2+ 5.082e-020 4.662e-020 -19.294 -19.331 -0.037 (0) - CaH[14C]O[18O]O+ 5.082e-020 4.662e-020 -19.294 -19.331 -0.037 (0) - Ca[14C]O2[18O] 8.358e-021 8.372e-021 -20.078 -20.077 0.001 (0) - H[14C][18O]O[18O]- 4.802e-021 4.393e-021 -20.319 -20.357 -0.039 (0) - H[14C]O[18O]2- 4.802e-021 4.393e-021 -20.319 -20.357 -0.039 (0) - H[14C][18O]2O- 4.802e-021 4.393e-021 -20.319 -20.357 -0.039 (0) - [14C]O2[18O]-2 4.288e-021 3.004e-021 -20.368 -20.522 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 4.721e-016 - O[18O] 4.712e-016 4.719e-016 -15.327 -15.326 0.001 (0) - [18O]2 4.700e-019 4.708e-019 -18.328 -18.327 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.02 -126.88 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.50 -21.00 -1.50 [14C][18O]2 - [14C]H4(g) -134.66 -137.52 -2.86 [14C]H4 - [14C]O2(g) -14.13 -15.60 -1.47 [14C]O2 - [14C]O[18O](g) -16.51 -18.30 -1.79 [14C]O[18O] - [18O]2(g) -16.04 -18.33 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.66 -12.51 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.81 -7.11 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.60 -4.41 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.50 -9.81 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.06 -124.92 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.58 -39.73 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.03 -12.93 -2.89 O2 - O[18O](g) -12.73 -15.63 -2.89 O[18O] - - -Reaction step 26. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 26 1.3000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.06e-002 - Calcite 1.04e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 6.39e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.31e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 8.97e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.16e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 7.13e-007 3.38e-008 6.75e-005 - Ca[13C]O[18O]2(s) 1.46e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.00e-012 4.75e-014 9.48e-011 - Ca[14C]O3(s) 2.59e-015 4.51e-017 2.45e-013 - Ca[14C]O2[18O](s) 1.59e-017 2.78e-019 1.51e-015 - Ca[14C]O[18O]2(s) 3.27e-020 5.70e-022 3.10e-018 - Ca[14C][18O]3(s) 2.24e-023 3.90e-025 2.12e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9926 permil - R(13C) 1.11152e-002 -5.8101 permil - R(14C) 2.47899e-013 21.082 pmc - R(18O) H2O(l) 1.99519e-003 -4.9941 permil - R(18O) OH- 1.92122e-003 -41.881 permil - R(18O) H3O+ 2.04132e-003 18.014 permil - R(18O) O2(aq) 1.99519e-003 -4.9941 permil - R(13C) CO2(aq) 1.10357e-002 -12.925 permil - R(14C) CO2(aq) 2.44361e-013 20.781 pmc - R(18O) CO2(aq) 2.07915e-003 36.88 permil - R(18O) HCO3- 1.99519e-003 -4.9941 permil - R(13C) HCO3- 1.11317e-002 -4.3377 permil - R(14C) HCO3- 2.48631e-013 21.144 pmc - R(18O) CO3-2 1.99519e-003 -4.9941 permil - R(13C) CO3-2 1.11157e-002 -5.7665 permil - R(14C) CO3-2 2.47918e-013 21.083 pmc - R(18O) Calcite 2.05263e-003 23.652 permil - R(13C) Calcite 1.11538e-002 -2.3656 permil - R(14C) Calcite 2.49617e-013 21.228 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2498e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6596e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.491e-005 6.472e-005 - [14C] 1.448e-015 1.444e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.294 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.867e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.866 -124.865 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.070e-008 6.080e-008 -7.217 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.857e-040 - H2 1.929e-040 1.932e-040 -39.715 -39.714 0.001 (0) -O(0) 2.231e-013 - O2 1.111e-013 1.113e-013 -12.954 -12.954 0.001 (0) - O[18O] 4.433e-016 4.440e-016 -15.353 -15.353 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.823 -126.823 0.001 (0) -[13C](4) 6.491e-005 - H[13C]O3- 5.236e-005 4.790e-005 -4.281 -4.320 -0.039 (0) - [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 (0) - H[13C][18O]O2- 1.045e-007 9.557e-008 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.045e-007 9.557e-008 -6.981 -7.020 -0.039 (0) - H[13C]O2[18O]- 1.045e-007 9.557e-008 -6.981 -7.020 -0.039 (0) - Ca[13C]O3 6.070e-008 6.080e-008 -7.217 -7.216 0.001 (0) - [13C]O[18O] 4.570e-008 4.577e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.114e-008 2.181e-008 -7.507 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O[18O]O+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.633e-010 3.639e-010 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.864e-010 1.306e-010 -9.730 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.478 -137.477 0.001 (0) -[14C](4) 1.448e-015 - H[14C]O3- 1.169e-015 1.070e-015 -14.932 -14.971 -0.039 (0) - [14C]O2 2.433e-016 2.437e-016 -15.614 -15.613 0.001 (0) - CaH[14C]O3+ 2.470e-017 2.265e-017 -16.607 -16.645 -0.037 (0) - H[14C][18O]O2- 2.333e-018 2.135e-018 -17.632 -17.671 -0.039 (0) - H[14C]O[18O]O- 2.333e-018 2.135e-018 -17.632 -17.671 -0.039 (0) - H[14C]O2[18O]- 2.333e-018 2.135e-018 -17.632 -17.671 -0.039 (0) - Ca[14C]O3 1.354e-018 1.356e-018 -17.868 -17.868 0.001 (0) - [14C]O[18O] 1.012e-018 1.014e-018 -17.995 -17.994 0.001 (0) - [14C]O3-2 6.945e-019 4.865e-019 -18.158 -18.313 -0.155 (0) - CaH[14C]O2[18O]+ 4.927e-020 4.520e-020 -19.307 -19.345 -0.037 (0) - CaH[14C][18O]O2+ 4.927e-020 4.520e-020 -19.307 -19.345 -0.037 (0) - CaH[14C]O[18O]O+ 4.927e-020 4.520e-020 -19.307 -19.345 -0.037 (0) - Ca[14C]O2[18O] 8.103e-021 8.117e-021 -20.091 -20.091 0.001 (0) - H[14C]O[18O]2- 4.655e-021 4.259e-021 -20.332 -20.371 -0.039 (0) - H[14C][18O]2O- 4.655e-021 4.259e-021 -20.332 -20.371 -0.039 (0) - H[14C][18O]O[18O]- 4.655e-021 4.259e-021 -20.332 -20.371 -0.039 (0) - [14C]O2[18O]-2 4.157e-021 2.912e-021 -20.381 -20.536 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 4.442e-016 - O[18O] 4.433e-016 4.440e-016 -15.353 -15.353 0.001 (0) - [18O]2 4.422e-019 4.429e-019 -18.354 -18.354 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.96 -126.82 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.51 -21.01 -1.50 [14C][18O]2 - [14C]H4(g) -134.62 -137.48 -2.86 [14C]H4 - [14C]O2(g) -14.14 -15.61 -1.47 [14C]O2 - [14C]O[18O](g) -16.53 -18.31 -1.79 [14C]O[18O] - [18O]2(g) -16.06 -18.35 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.67 -12.52 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.82 -7.12 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.61 -4.42 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.51 -9.82 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.01 -124.87 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.56 -39.71 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.06 -12.95 -2.89 O2 - O[18O](g) -12.76 -15.65 -2.89 O[18O] - - -Reaction step 27. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 27 1.3500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.11e-002 - Calcite 1.09e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 6.69e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.37e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 9.40e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.21e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 7.46e-007 3.39e-008 6.75e-005 - Ca[13C]O[18O]2(s) 1.53e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.05e-012 4.75e-014 9.48e-011 - Ca[14C]O3(s) 2.63e-015 4.24e-017 2.38e-013 - Ca[14C]O2[18O](s) 1.62e-017 2.61e-019 1.47e-015 - Ca[14C]O[18O]2(s) 3.33e-020 5.36e-022 3.01e-018 - Ca[14C][18O]3(s) 2.28e-023 3.67e-025 2.06e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9925 permil - R(13C) 1.11167e-002 -5.6794 permil - R(14C) 2.40566e-013 20.458 pmc - R(18O) H2O(l) 1.99519e-003 -4.994 permil - R(18O) OH- 1.92122e-003 -41.881 permil - R(18O) H3O+ 2.04132e-003 18.014 permil - R(18O) O2(aq) 1.99519e-003 -4.994 permil - R(13C) CO2(aq) 1.10371e-002 -12.795 permil - R(14C) CO2(aq) 2.37133e-013 20.166 pmc - R(18O) CO2(aq) 2.07915e-003 36.88 permil - R(18O) HCO3- 1.99519e-003 -4.994 permil - R(13C) HCO3- 1.11332e-002 -4.2068 permil - R(14C) HCO3- 2.41277e-013 20.519 pmc - R(18O) CO3-2 1.99519e-003 -4.994 permil - R(13C) CO3-2 1.11172e-002 -5.6359 permil - R(14C) CO3-2 2.40585e-013 20.46 pmc - R(18O) Calcite 2.05263e-003 23.652 permil - R(13C) Calcite 1.11552e-002 -2.2345 permil - R(14C) Calcite 2.42234e-013 20.6 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2754e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5735e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.492e-005 6.473e-005 - [14C] 1.405e-015 1.401e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.290 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.880e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.835 -124.834 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.071e-008 6.081e-008 -7.217 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.927e-040 - H2 1.963e-040 1.967e-040 -39.707 -39.706 0.001 (0) -O(0) 2.152e-013 - O2 1.072e-013 1.074e-013 -12.970 -12.969 0.001 (0) - O[18O] 4.277e-016 4.284e-016 -15.369 -15.368 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.792 -126.791 0.001 (0) -[13C](4) 6.492e-005 - H[13C]O3- 5.237e-005 4.791e-005 -4.281 -4.320 -0.039 (0) - [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 (0) - H[13C]O[18O]O- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 (0) - H[13C]O2[18O]- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 (0) - H[13C][18O]O2- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 (0) - Ca[13C]O3 6.071e-008 6.081e-008 -7.217 -7.216 0.001 (0) - [13C]O[18O] 4.570e-008 4.578e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.114e-008 2.182e-008 -7.507 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O[18O]O+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.634e-010 3.640e-010 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.864e-010 1.306e-010 -9.730 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.460 -137.459 0.001 (0) -[14C](4) 1.405e-015 - H[14C]O3- 1.135e-015 1.038e-015 -14.945 -14.984 -0.039 (0) - [14C]O2 2.361e-016 2.365e-016 -15.627 -15.626 0.001 (0) - CaH[14C]O3+ 2.396e-017 2.198e-017 -16.620 -16.658 -0.037 (0) - H[14C][18O]O2- 2.264e-018 2.072e-018 -17.645 -17.684 -0.039 (0) - H[14C]O[18O]O- 2.264e-018 2.072e-018 -17.645 -17.684 -0.039 (0) - H[14C]O2[18O]- 2.264e-018 2.072e-018 -17.645 -17.684 -0.039 (0) - Ca[14C]O3 1.314e-018 1.316e-018 -17.881 -17.881 0.001 (0) - [14C]O[18O] 9.820e-019 9.836e-019 -18.008 -18.007 0.001 (0) - [14C]O3-2 6.739e-019 4.721e-019 -18.171 -18.326 -0.155 (0) - CaH[14C]O2[18O]+ 4.781e-020 4.386e-020 -19.320 -19.358 -0.037 (0) - CaH[14C][18O]O2+ 4.781e-020 4.386e-020 -19.320 -19.358 -0.037 (0) - CaH[14C]O[18O]O+ 4.781e-020 4.386e-020 -19.320 -19.358 -0.037 (0) - Ca[14C]O2[18O] 7.864e-021 7.877e-021 -20.104 -20.104 0.001 (0) - H[14C][18O]2O- 4.518e-021 4.133e-021 -20.345 -20.384 -0.039 (0) - H[14C][18O]O[18O]- 4.518e-021 4.133e-021 -20.345 -20.384 -0.039 (0) - H[14C]O[18O]2- 4.518e-021 4.133e-021 -20.345 -20.384 -0.039 (0) - [14C]O2[18O]-2 4.034e-021 2.826e-021 -20.394 -20.549 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 4.286e-016 - O[18O] 4.277e-016 4.284e-016 -15.369 -15.368 0.001 (0) - [18O]2 4.267e-019 4.274e-019 -18.370 -18.369 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.93 -126.79 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.52 -21.03 -1.50 [14C][18O]2 - [14C]H4(g) -134.60 -137.46 -2.86 [14C]H4 - [14C]O2(g) -14.16 -15.63 -1.47 [14C]O2 - [14C]O[18O](g) -16.54 -18.33 -1.79 [14C]O[18O] - [18O]2(g) -16.08 -18.37 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.69 -12.53 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.83 -7.13 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.62 -4.43 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.52 -9.83 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.97 -124.83 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.56 -39.71 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.08 -12.97 -2.89 O2 - O[18O](g) -12.78 -15.67 -2.89 O[18O] - - -Reaction step 28. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 28 1.4000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.16e-002 - Calcite 1.14e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 6.99e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.44e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 9.82e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.27e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 7.80e-007 3.39e-008 6.75e-005 - Ca[13C]O[18O]2(s) 1.60e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.10e-012 4.75e-014 9.48e-011 - Ca[14C]O3(s) 2.67e-015 4.00e-017 2.31e-013 - Ca[14C]O2[18O](s) 1.65e-017 2.46e-019 1.42e-015 - Ca[14C]O[18O]2(s) 3.38e-020 5.06e-022 2.92e-018 - Ca[14C][18O]3(s) 2.31e-023 3.46e-025 2.00e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9923 permil - R(13C) 1.11181e-002 -5.5563 permil - R(14C) 2.33655e-013 19.871 pmc - R(18O) H2O(l) 1.99519e-003 -4.9939 permil - R(18O) OH- 1.92122e-003 -41.881 permil - R(18O) H3O+ 2.04132e-003 18.014 permil - R(18O) O2(aq) 1.99519e-003 -4.9939 permil - R(13C) CO2(aq) 1.10385e-002 -12.673 permil - R(14C) CO2(aq) 2.30320e-013 19.587 pmc - R(18O) CO2(aq) 2.07915e-003 36.88 permil - R(18O) HCO3- 1.99519e-003 -4.9939 permil - R(13C) HCO3- 1.11345e-002 -4.0835 permil - R(14C) HCO3- 2.34345e-013 19.929 pmc - R(18O) CO3-2 1.99519e-003 -4.9939 permil - R(13C) CO3-2 1.11186e-002 -5.5127 permil - R(14C) CO3-2 2.33673e-013 19.872 pmc - R(18O) Calcite 2.05263e-003 23.652 permil - R(13C) Calcite 1.11566e-002 -2.1109 permil - R(14C) Calcite 2.35275e-013 20.008 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.266e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5883e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.493e-005 6.474e-005 - [14C] 1.365e-015 1.361e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.280 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.878e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.752 -124.751 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.072e-008 6.082e-008 -7.217 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.120e-040 - H2 2.060e-040 2.063e-040 -39.686 -39.685 0.001 (0) -O(0) 1.955e-013 - O2 9.738e-014 9.754e-014 -13.012 -13.011 0.001 (0) - O[18O] 3.886e-016 3.892e-016 -15.411 -15.410 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.709 -126.708 0.001 (0) -[13C](4) 6.493e-005 - H[13C]O3- 5.237e-005 4.791e-005 -4.281 -4.320 -0.039 (0) - [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.045e-007 9.560e-008 -6.981 -7.020 -0.039 (0) - H[13C][18O]O2- 1.045e-007 9.560e-008 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.045e-007 9.560e-008 -6.981 -7.020 -0.039 (0) - Ca[13C]O3 6.072e-008 6.082e-008 -7.217 -7.216 0.001 (0) - [13C]O[18O] 4.571e-008 4.579e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.115e-008 2.182e-008 -7.507 -7.661 -0.155 (0) - CaH[13C]O[18O]O+ 2.207e-009 2.024e-009 -8.656 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.207e-009 2.024e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.207e-009 2.024e-009 -8.656 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.634e-010 3.640e-010 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.864e-010 1.306e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.389 -137.389 0.001 (0) -[14C](4) 1.365e-015 - H[14C]O3- 1.102e-015 1.008e-015 -14.958 -14.996 -0.039 (0) - [14C]O2 2.294e-016 2.297e-016 -15.639 -15.639 0.001 (0) - CaH[14C]O3+ 2.328e-017 2.135e-017 -16.633 -16.671 -0.037 (0) - H[14C][18O]O2- 2.199e-018 2.012e-018 -17.658 -17.696 -0.039 (0) - H[14C]O[18O]O- 2.199e-018 2.012e-018 -17.658 -17.696 -0.039 (0) - H[14C]O2[18O]- 2.199e-018 2.012e-018 -17.658 -17.696 -0.039 (0) - Ca[14C]O3 1.276e-018 1.278e-018 -17.894 -17.893 0.001 (0) - [14C]O[18O] 9.537e-019 9.553e-019 -18.021 -18.020 0.001 (0) - [14C]O3-2 6.546e-019 4.586e-019 -18.184 -18.339 -0.155 (0) - CaH[14C]O2[18O]+ 4.644e-020 4.260e-020 -19.333 -19.371 -0.037 (0) - CaH[14C][18O]O2+ 4.644e-020 4.260e-020 -19.333 -19.371 -0.037 (0) - CaH[14C]O[18O]O+ 4.644e-020 4.260e-020 -19.333 -19.371 -0.037 (0) - Ca[14C]O2[18O] 7.638e-021 7.650e-021 -20.117 -20.116 0.001 (0) - H[14C][18O]O[18O]- 4.388e-021 4.014e-021 -20.358 -20.396 -0.039 (0) - H[14C]O[18O]2- 4.388e-021 4.014e-021 -20.358 -20.396 -0.039 (0) - H[14C][18O]2O- 4.388e-021 4.014e-021 -20.358 -20.396 -0.039 (0) - [14C]O2[18O]-2 3.918e-021 2.745e-021 -20.407 -20.561 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 3.893e-016 - O[18O] 3.886e-016 3.892e-016 -15.411 -15.410 0.001 (0) - [18O]2 3.876e-019 3.883e-019 -18.412 -18.411 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.85 -126.71 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.54 -21.04 -1.50 [14C][18O]2 - [14C]H4(g) -134.53 -137.39 -2.86 [14C]H4 - [14C]O2(g) -14.17 -15.64 -1.47 [14C]O2 - [14C]O[18O](g) -16.55 -18.34 -1.79 [14C]O[18O] - [18O]2(g) -16.12 -18.41 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.70 -12.54 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.85 -7.14 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.64 -4.44 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.53 -9.84 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.89 -124.75 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.54 -39.69 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.12 -13.01 -2.89 O2 - O[18O](g) -12.82 -15.71 -2.89 O[18O] - - -Reaction step 29. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 29 1.4500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.21e-002 - Calcite 1.18e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 7.30e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.50e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.02e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.32e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 8.14e-007 3.39e-008 6.75e-005 - Ca[13C]O[18O]2(s) 1.67e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.14e-012 4.76e-014 9.48e-011 - Ca[14C]O3(s) 2.71e-015 3.78e-017 2.25e-013 - Ca[14C]O2[18O](s) 1.67e-017 2.33e-019 1.38e-015 - Ca[14C]O[18O]2(s) 3.43e-020 4.77e-022 2.84e-018 - Ca[14C][18O]3(s) 2.34e-023 3.27e-025 1.94e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9922 permil - R(13C) 1.11194e-002 -5.44 permil - R(14C) 2.27130e-013 19.316 pmc - R(18O) H2O(l) 1.99519e-003 -4.9937 permil - R(18O) OH- 1.92122e-003 -41.881 permil - R(18O) H3O+ 2.04132e-003 18.014 permil - R(18O) O2(aq) 1.99519e-003 -4.9937 permil - R(13C) CO2(aq) 1.10398e-002 -12.558 permil - R(14C) CO2(aq) 2.23888e-013 19.04 pmc - R(18O) CO2(aq) 2.07915e-003 36.88 permil - R(18O) HCO3- 1.99519e-003 -4.9937 permil - R(13C) HCO3- 1.11358e-002 -3.967 permil - R(14C) HCO3- 2.27801e-013 19.373 pmc - R(18O) CO3-2 1.99519e-003 -4.9937 permil - R(13C) CO3-2 1.11199e-002 -5.3964 permil - R(14C) CO3-2 2.27148e-013 19.317 pmc - R(18O) Calcite 2.05263e-003 23.653 permil - R(13C) Calcite 1.11579e-002 -1.9942 permil - R(14C) Calcite 2.28704e-013 19.45 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2552e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.1102e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7109e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.494e-005 6.475e-005 - [14C] 1.326e-015 1.323e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.274 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.861e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 8 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.700 -124.700 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.072e-008 6.082e-008 -7.217 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.243e-040 - H2 2.121e-040 2.125e-040 -39.673 -39.673 0.001 (0) -O(0) 1.843e-013 - O2 9.180e-014 9.195e-014 -13.037 -13.036 0.001 (0) - O[18O] 3.663e-016 3.669e-016 -15.436 -15.435 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.657 -126.657 0.001 (0) -[13C](4) 6.494e-005 - H[13C]O3- 5.238e-005 4.792e-005 -4.281 -4.319 -0.039 (0) - [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) - H[13C][18O]O2- 1.045e-007 9.561e-008 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.045e-007 9.561e-008 -6.981 -7.020 -0.039 (0) - H[13C]O2[18O]- 1.045e-007 9.561e-008 -6.981 -7.020 -0.039 (0) - Ca[13C]O3 6.072e-008 6.082e-008 -7.217 -7.216 0.001 (0) - [13C]O[18O] 4.572e-008 4.579e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.115e-008 2.182e-008 -7.507 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.207e-009 2.024e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.207e-009 2.024e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O[18O]O+ 2.207e-009 2.024e-009 -8.656 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.635e-010 3.641e-010 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.085e-010 1.908e-010 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.085e-010 1.908e-010 -9.681 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.085e-010 1.908e-010 -9.681 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.864e-010 1.306e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.350 -137.350 0.001 (0) -[14C](4) 1.326e-015 - H[14C]O3- 1.071e-015 9.803e-016 -14.970 -15.009 -0.039 (0) - [14C]O2 2.230e-016 2.233e-016 -15.652 -15.651 0.001 (0) - CaH[14C]O3+ 2.263e-017 2.076e-017 -16.645 -16.683 -0.037 (0) - H[14C][18O]O2- 2.138e-018 1.956e-018 -17.670 -17.709 -0.039 (0) - H[14C]O[18O]O- 2.138e-018 1.956e-018 -17.670 -17.709 -0.039 (0) - H[14C]O2[18O]- 2.138e-018 1.956e-018 -17.670 -17.709 -0.039 (0) - Ca[14C]O3 1.240e-018 1.242e-018 -17.906 -17.906 0.001 (0) - [14C]O[18O] 9.271e-019 9.286e-019 -18.033 -18.032 0.001 (0) - [14C]O3-2 6.363e-019 4.458e-019 -18.196 -18.351 -0.155 (0) - CaH[14C]O2[18O]+ 4.514e-020 4.141e-020 -19.345 -19.383 -0.037 (0) - CaH[14C][18O]O2+ 4.514e-020 4.141e-020 -19.345 -19.383 -0.037 (0) - CaH[14C]O[18O]O+ 4.514e-020 4.141e-020 -19.345 -19.383 -0.037 (0) - Ca[14C]O2[18O] 7.424e-021 7.437e-021 -20.129 -20.129 0.001 (0) - H[14C]O[18O]2- 4.265e-021 3.902e-021 -20.370 -20.409 -0.039 (0) - H[14C][18O]2O- 4.265e-021 3.902e-021 -20.370 -20.409 -0.039 (0) - H[14C][18O]O[18O]- 4.265e-021 3.902e-021 -20.370 -20.409 -0.039 (0) - [14C]O2[18O]-2 3.809e-021 2.668e-021 -20.419 -20.574 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 3.670e-016 - O[18O] 3.663e-016 3.669e-016 -15.436 -15.435 0.001 (0) - [18O]2 3.654e-019 3.660e-019 -18.437 -18.436 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.80 -126.66 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.55 -21.05 -1.50 [14C][18O]2 - [14C]H4(g) -134.49 -137.35 -2.86 [14C]H4 - [14C]O2(g) -14.18 -15.65 -1.47 [14C]O2 - [14C]O[18O](g) -16.56 -18.35 -1.79 [14C]O[18O] - [18O]2(g) -16.15 -18.44 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.71 -12.56 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.86 -7.16 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.65 -4.46 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.55 -9.86 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.84 -124.70 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.52 -39.67 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.14 -13.04 -2.89 O2 - O[18O](g) -12.84 -15.74 -2.89 O[18O] - - -Reaction step 30. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 30 1.5000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.26e-002 - Calcite 1.23e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 7.60e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.56e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.07e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.38e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 8.48e-007 3.39e-008 6.75e-005 - Ca[13C]O[18O]2(s) 1.74e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.19e-012 4.76e-014 9.49e-011 - Ca[14C]O3(s) 2.75e-015 3.57e-017 2.19e-013 - Ca[14C]O2[18O](s) 1.69e-017 2.20e-019 1.35e-015 - Ca[14C]O[18O]2(s) 3.47e-020 4.51e-022 2.76e-018 - Ca[14C][18O]3(s) 2.37e-023 3.09e-025 1.89e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9921 permil - R(13C) 1.11206e-002 -5.3301 permil - R(14C) 2.20960e-013 18.791 pmc - R(18O) H2O(l) 1.99519e-003 -4.9936 permil - R(18O) OH- 1.92122e-003 -41.881 permil - R(18O) H3O+ 2.04132e-003 18.014 permil - R(18O) O2(aq) 1.99519e-003 -4.9936 permil - R(13C) CO2(aq) 1.10410e-002 -12.448 permil - R(14C) CO2(aq) 2.17806e-013 18.523 pmc - R(18O) CO2(aq) 2.07915e-003 36.88 permil - R(18O) HCO3- 1.99519e-003 -4.9936 permil - R(13C) HCO3- 1.11371e-002 -3.8569 permil - R(14C) HCO3- 2.21612e-013 18.846 pmc - R(18O) CO3-2 1.99519e-003 -4.9936 permil - R(13C) CO3-2 1.11211e-002 -5.2865 permil - R(14C) CO3-2 2.20977e-013 18.792 pmc - R(18O) Calcite 2.05263e-003 23.653 permil - R(13C) Calcite 1.11591e-002 -1.8839 permil - R(14C) Calcite 2.22491e-013 18.921 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2408e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5933e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.494e-005 6.476e-005 - [14C] 1.290e-015 1.287e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.267 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.858e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.647 -124.646 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.073e-008 6.083e-008 -7.217 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.375e-040 - H2 2.188e-040 2.191e-040 -39.660 -39.659 0.001 (0) -O(0) 1.733e-013 - O2 8.633e-014 8.647e-014 -13.064 -13.063 0.001 (0) - O[18O] 3.445e-016 3.450e-016 -15.463 -15.462 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.604 -126.603 0.001 (0) -[13C](4) 6.494e-005 - H[13C]O3- 5.238e-005 4.793e-005 -4.281 -4.319 -0.039 (0) - [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) - H[13C]O[18O]O- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 (0) - H[13C][18O]O2- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 (0) - Ca[13C]O3 6.073e-008 6.083e-008 -7.217 -7.216 0.001 (0) - [13C]O[18O] 4.572e-008 4.580e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.115e-008 2.182e-008 -7.507 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O[18O]O+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.635e-010 3.641e-010 -9.439 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.865e-010 1.306e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.309 -137.308 0.001 (0) -[14C](4) 1.290e-015 - H[14C]O3- 1.042e-015 9.536e-016 -14.982 -15.021 -0.039 (0) - [14C]O2 2.169e-016 2.173e-016 -15.664 -15.663 0.001 (0) - CaH[14C]O3+ 2.201e-017 2.019e-017 -16.657 -16.695 -0.037 (0) - H[14C][18O]O2- 2.080e-018 1.903e-018 -17.682 -17.721 -0.039 (0) - H[14C]O[18O]O- 2.080e-018 1.903e-018 -17.682 -17.721 -0.039 (0) - H[14C]O2[18O]- 2.080e-018 1.903e-018 -17.682 -17.721 -0.039 (0) - Ca[14C]O3 1.207e-018 1.209e-018 -17.918 -17.918 0.001 (0) - [14C]O[18O] 9.019e-019 9.034e-019 -18.045 -18.044 0.001 (0) - [14C]O3-2 6.190e-019 4.336e-019 -18.208 -18.363 -0.155 (0) - CaH[14C]O2[18O]+ 4.392e-020 4.029e-020 -19.357 -19.395 -0.037 (0) - CaH[14C][18O]O2+ 4.392e-020 4.029e-020 -19.357 -19.395 -0.037 (0) - CaH[14C]O[18O]O+ 4.392e-020 4.029e-020 -19.357 -19.395 -0.037 (0) - Ca[14C]O2[18O] 7.223e-021 7.235e-021 -20.141 -20.141 0.001 (0) - H[14C][18O]2O- 4.149e-021 3.796e-021 -20.382 -20.421 -0.039 (0) - H[14C][18O]O[18O]- 4.149e-021 3.796e-021 -20.382 -20.421 -0.039 (0) - H[14C]O[18O]2- 4.149e-021 3.796e-021 -20.382 -20.421 -0.039 (0) - [14C]O2[18O]-2 3.705e-021 2.596e-021 -20.431 -20.586 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 3.452e-016 - O[18O] 3.445e-016 3.450e-016 -15.463 -15.462 0.001 (0) - [18O]2 3.436e-019 3.442e-019 -18.464 -18.463 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.74 -126.60 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.56 -21.06 -1.50 [14C][18O]2 - [14C]H4(g) -134.45 -137.31 -2.86 [14C]H4 - [14C]O2(g) -14.19 -15.66 -1.47 [14C]O2 - [14C]O[18O](g) -16.58 -18.36 -1.79 [14C]O[18O] - [18O]2(g) -16.17 -18.46 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.72 -12.57 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.87 -7.17 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.66 -4.47 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.56 -9.87 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.79 -124.65 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.51 -39.66 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.17 -13.06 -2.89 O2 - O[18O](g) -12.87 -15.76 -2.89 O[18O] - - -Reaction step 31. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 31 1.5500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.31e-002 - Calcite 1.28e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 7.90e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.62e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.11e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.43e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 8.82e-007 3.39e-008 6.75e-005 - Ca[13C]O[18O]2(s) 1.81e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.24e-012 4.76e-014 9.49e-011 - Ca[14C]O3(s) 2.78e-015 3.38e-017 2.13e-013 - Ca[14C]O2[18O](s) 1.71e-017 2.08e-019 1.31e-015 - Ca[14C]O[18O]2(s) 3.51e-020 4.28e-022 2.69e-018 - Ca[14C][18O]3(s) 2.40e-023 2.93e-025 1.84e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9919 permil - R(13C) 1.11218e-002 -5.2259 permil - R(14C) 2.15115e-013 18.294 pmc - R(18O) H2O(l) 1.99519e-003 -4.9934 permil - R(18O) OH- 1.92122e-003 -41.881 permil - R(18O) H3O+ 2.04132e-003 18.014 permil - R(18O) O2(aq) 1.99519e-003 -4.9934 permil - R(13C) CO2(aq) 1.10422e-002 -12.345 permil - R(14C) CO2(aq) 2.12045e-013 18.033 pmc - R(18O) CO2(aq) 2.07915e-003 36.88 permil - R(18O) HCO3- 1.99519e-003 -4.9934 permil - R(13C) HCO3- 1.11382e-002 -3.7526 permil - R(14C) HCO3- 2.15751e-013 18.348 pmc - R(18O) CO3-2 1.99519e-003 -4.9934 permil - R(13C) CO3-2 1.11223e-002 -5.1823 permil - R(14C) CO3-2 2.15132e-013 18.295 pmc - R(18O) Calcite 2.05263e-003 23.653 permil - R(13C) Calcite 1.11603e-002 -1.7794 permil - R(14C) Calcite 2.16606e-013 18.421 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2619e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7621e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.495e-005 6.476e-005 - [14C] 1.256e-015 1.253e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.245 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.847e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.470 -124.470 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.074e-008 6.084e-008 -7.217 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.844e-040 - H2 2.422e-040 2.426e-040 -39.616 -39.615 0.001 (0) -O(0) 1.414e-013 - O2 7.043e-014 7.055e-014 -13.152 -13.152 0.001 (0) - O[18O] 2.811e-016 2.815e-016 -15.551 -15.551 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.427 -126.426 0.001 (0) -[13C](4) 6.495e-005 - H[13C]O3- 5.239e-005 4.793e-005 -4.281 -4.319 -0.039 (0) - [13C]O2 1.100e-005 1.101e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.045e-007 9.563e-008 -6.981 -7.019 -0.039 (0) - H[13C][18O]O2- 1.045e-007 9.563e-008 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.045e-007 9.563e-008 -6.981 -7.019 -0.039 (0) - Ca[13C]O3 6.074e-008 6.084e-008 -7.217 -7.216 0.001 (0) - [13C]O[18O] 4.573e-008 4.580e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.116e-008 2.183e-008 -7.506 -7.661 -0.155 (0) - CaH[13C]O[18O]O+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.635e-010 3.641e-010 -9.439 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.865e-010 1.306e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.144 -137.143 0.001 (0) -[14C](4) 1.256e-015 - H[14C]O3- 1.015e-015 9.284e-016 -14.994 -15.032 -0.039 (0) - [14C]O2 2.112e-016 2.115e-016 -15.675 -15.675 0.001 (0) - CaH[14C]O3+ 2.143e-017 1.966e-017 -16.669 -16.706 -0.037 (0) - H[14C][18O]O2- 2.025e-018 1.852e-018 -17.694 -17.732 -0.039 (0) - H[14C]O[18O]O- 2.025e-018 1.852e-018 -17.694 -17.732 -0.039 (0) - H[14C]O2[18O]- 2.025e-018 1.852e-018 -17.694 -17.732 -0.039 (0) - Ca[14C]O3 1.175e-018 1.177e-018 -17.930 -17.929 0.001 (0) - [14C]O[18O] 8.781e-019 8.795e-019 -18.056 -18.056 0.001 (0) - [14C]O3-2 6.026e-019 4.222e-019 -18.220 -18.375 -0.155 (0) - CaH[14C]O2[18O]+ 4.276e-020 3.922e-020 -19.369 -19.406 -0.037 (0) - CaH[14C][18O]O2+ 4.276e-020 3.922e-020 -19.369 -19.406 -0.037 (0) - CaH[14C]O[18O]O+ 4.276e-020 3.922e-020 -19.369 -19.406 -0.037 (0) - Ca[14C]O2[18O] 7.032e-021 7.043e-021 -20.153 -20.152 0.001 (0) - H[14C][18O]O[18O]- 4.040e-021 3.696e-021 -20.394 -20.432 -0.039 (0) - H[14C]O[18O]2- 4.040e-021 3.696e-021 -20.394 -20.432 -0.039 (0) - H[14C][18O]2O- 4.040e-021 3.696e-021 -20.394 -20.432 -0.039 (0) - [14C]O2[18O]-2 3.607e-021 2.527e-021 -20.443 -20.597 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.816e-016 - O[18O] 2.811e-016 2.815e-016 -15.551 -15.551 0.001 (0) - [18O]2 2.804e-019 2.808e-019 -18.552 -18.552 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.57 -126.43 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.57 -21.07 -1.50 [14C][18O]2 - [14C]H4(g) -134.28 -137.14 -2.86 [14C]H4 - [14C]O2(g) -14.21 -15.67 -1.47 [14C]O2 - [14C]O[18O](g) -16.59 -18.37 -1.79 [14C]O[18O] - [18O]2(g) -16.26 -18.55 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.73 -12.58 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.88 -7.18 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.67 -4.48 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.57 -9.88 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.61 -124.47 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.47 -39.62 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.26 -13.15 -2.89 O2 - O[18O](g) -12.96 -15.85 -2.89 O[18O] - - -Reaction step 32. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 32 1.6000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.36e-002 - Calcite 1.33e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 8.20e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.68e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.15e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.49e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 9.16e-007 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 1.88e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.29e-012 4.76e-014 9.49e-011 - Ca[14C]O3(s) 2.81e-015 3.21e-017 2.07e-013 - Ca[14C]O2[18O](s) 1.73e-017 1.98e-019 1.28e-015 - Ca[14C]O[18O]2(s) 3.55e-020 4.05e-022 2.62e-018 - Ca[14C][18O]3(s) 2.43e-023 2.77e-025 1.79e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9918 permil - R(13C) 1.11229e-002 -5.1271 permil - R(14C) 2.09572e-013 17.822 pmc - R(18O) H2O(l) 1.99519e-003 -4.9933 permil - R(18O) OH- 1.92122e-003 -41.881 permil - R(18O) H3O+ 2.04132e-003 18.015 permil - R(18O) O2(aq) 1.99519e-003 -4.9933 permil - R(13C) CO2(aq) 1.10433e-002 -12.247 permil - R(14C) CO2(aq) 2.06581e-013 17.568 pmc - R(18O) CO2(aq) 2.07915e-003 36.881 permil - R(18O) HCO3- 1.99519e-003 -4.9933 permil - R(13C) HCO3- 1.11394e-002 -3.6537 permil - R(14C) HCO3- 2.10191e-013 17.875 pmc - R(18O) CO3-2 1.99519e-003 -4.9933 permil - R(13C) CO3-2 1.11234e-002 -5.0835 permil - R(14C) CO3-2 2.09588e-013 17.824 pmc - R(18O) Calcite 2.05263e-003 23.653 permil - R(13C) Calcite 1.11614e-002 -1.6802 permil - R(14C) Calcite 2.11025e-013 17.946 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2816e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7646e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.496e-005 6.477e-005 - [14C] 1.224e-015 1.220e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.235 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.833e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.394 -124.394 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.074e-008 6.084e-008 -7.217 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.060e-040 - H2 2.530e-040 2.534e-040 -39.597 -39.596 0.001 (0) -O(0) 1.296e-013 - O2 6.454e-014 6.465e-014 -13.190 -13.189 0.001 (0) - O[18O] 2.575e-016 2.580e-016 -15.589 -15.588 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.351 -126.351 0.001 (0) -[13C](4) 6.496e-005 - H[13C]O3- 5.240e-005 4.793e-005 -4.281 -4.319 -0.039 (0) - [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) - H[13C][18O]O2- 1.045e-007 9.564e-008 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.045e-007 9.564e-008 -6.981 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.045e-007 9.564e-008 -6.981 -7.019 -0.039 (0) - Ca[13C]O3 6.074e-008 6.084e-008 -7.217 -7.216 0.001 (0) - [13C]O[18O] 4.573e-008 4.580e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.116e-008 2.183e-008 -7.506 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O[18O]O+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.636e-010 3.642e-010 -9.439 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.079 -137.079 0.001 (0) -[14C](4) 1.224e-015 - H[14C]O3- 9.887e-016 9.045e-016 -15.005 -15.044 -0.039 (0) - [14C]O2 2.057e-016 2.061e-016 -15.687 -15.686 0.001 (0) - CaH[14C]O3+ 2.088e-017 1.915e-017 -16.680 -16.718 -0.037 (0) - H[14C][18O]O2- 1.973e-018 1.805e-018 -17.705 -17.744 -0.039 (0) - H[14C]O[18O]O- 1.973e-018 1.805e-018 -17.705 -17.744 -0.039 (0) - H[14C]O2[18O]- 1.973e-018 1.805e-018 -17.705 -17.744 -0.039 (0) - Ca[14C]O3 1.144e-018 1.146e-018 -17.941 -17.941 0.001 (0) - [14C]O[18O] 8.554e-019 8.568e-019 -18.068 -18.067 0.001 (0) - [14C]O3-2 5.871e-019 4.113e-019 -18.231 -18.386 -0.155 (0) - CaH[14C]O2[18O]+ 4.165e-020 3.821e-020 -19.380 -19.418 -0.037 (0) - CaH[14C][18O]O2+ 4.165e-020 3.821e-020 -19.380 -19.418 -0.037 (0) - CaH[14C]O[18O]O+ 4.165e-020 3.821e-020 -19.380 -19.418 -0.037 (0) - Ca[14C]O2[18O] 6.850e-021 6.862e-021 -20.164 -20.164 0.001 (0) - H[14C]O[18O]2- 3.936e-021 3.601e-021 -20.405 -20.444 -0.039 (0) - H[14C][18O]2O- 3.936e-021 3.601e-021 -20.405 -20.444 -0.039 (0) - H[14C][18O]O[18O]- 3.936e-021 3.601e-021 -20.405 -20.444 -0.039 (0) - [14C]O2[18O]-2 3.514e-021 2.462e-021 -20.454 -20.609 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.581e-016 - O[18O] 2.575e-016 2.580e-016 -15.589 -15.588 0.001 (0) - [18O]2 2.569e-019 2.573e-019 -18.590 -18.589 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.49 -126.35 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.58 -21.09 -1.50 [14C][18O]2 - [14C]H4(g) -134.22 -137.08 -2.86 [14C]H4 - [14C]O2(g) -14.22 -15.69 -1.47 [14C]O2 - [14C]O[18O](g) -16.60 -18.39 -1.79 [14C]O[18O] - [18O]2(g) -16.30 -18.59 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.75 -12.59 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.89 -7.19 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.68 -4.49 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.58 -9.89 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.53 -124.39 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.45 -39.60 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.30 -13.19 -2.89 O2 - O[18O](g) -13.00 -15.89 -2.89 O[18O] - - -Reaction step 33. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 33 1.6500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.41e-002 - Calcite 1.38e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 8.51e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.75e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.19e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.54e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 9.50e-007 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 1.95e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.33e-012 4.76e-014 9.49e-011 - Ca[14C]O3(s) 2.84e-015 3.05e-017 2.02e-013 - Ca[14C]O2[18O](s) 1.75e-017 1.88e-019 1.25e-015 - Ca[14C]O[18O]2(s) 3.59e-020 3.85e-022 2.56e-018 - Ca[14C][18O]3(s) 2.46e-023 2.64e-025 1.75e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9916 permil - R(13C) 1.11239e-002 -5.0333 permil - R(14C) 2.04308e-013 17.375 pmc - R(18O) H2O(l) 1.99519e-003 -4.9932 permil - R(18O) OH- 1.92122e-003 -41.88 permil - R(18O) H3O+ 2.04132e-003 18.015 permil - R(18O) O2(aq) 1.99519e-003 -4.9932 permil - R(13C) CO2(aq) 1.10443e-002 -12.154 permil - R(14C) CO2(aq) 2.01392e-013 17.127 pmc - R(18O) CO2(aq) 2.07915e-003 36.881 permil - R(18O) HCO3- 1.99519e-003 -4.9932 permil - R(13C) HCO3- 1.11404e-002 -3.5597 permil - R(14C) HCO3- 2.04911e-013 17.426 pmc - R(18O) CO3-2 1.99519e-003 -4.9932 permil - R(13C) CO3-2 1.11244e-002 -4.9897 permil - R(14C) CO3-2 2.04324e-013 17.376 pmc - R(18O) Calcite 2.05263e-003 23.653 permil - R(13C) Calcite 1.11625e-002 -1.5861 permil - R(14C) Calcite 2.05724e-013 17.495 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2391e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.1102e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6591e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.496e-005 6.477e-005 - [14C] 1.193e-015 1.190e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.227 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.816e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.329 -124.328 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.254e-040 - H2 2.627e-040 2.632e-040 -39.581 -39.580 0.001 (0) -O(0) 1.202e-013 - O2 5.986e-014 5.995e-014 -13.223 -13.222 0.001 (0) - O[18O] 2.388e-016 2.392e-016 -15.622 -15.621 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.286 -126.285 0.001 (0) -[13C](4) 6.496e-005 - H[13C]O3- 5.240e-005 4.794e-005 -4.281 -4.319 -0.039 (0) - [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.994 -0.037 (0) - H[13C]O[18O]O- 1.045e-007 9.565e-008 -6.981 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.045e-007 9.565e-008 -6.981 -7.019 -0.039 (0) - H[13C][18O]O2- 1.045e-007 9.565e-008 -6.981 -7.019 -0.039 (0) - Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 (0) - [13C]O[18O] 4.573e-008 4.581e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.116e-008 2.183e-008 -7.506 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O[18O]O+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.636e-010 3.642e-010 -9.439 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.025 -137.024 0.001 (0) -[14C](4) 1.193e-015 - H[14C]O3- 9.638e-016 8.818e-016 -15.016 -15.055 -0.039 (0) - [14C]O2 2.006e-016 2.009e-016 -15.698 -15.697 0.001 (0) - CaH[14C]O3+ 2.035e-017 1.867e-017 -16.691 -16.729 -0.037 (0) - H[14C][18O]O2- 1.923e-018 1.759e-018 -17.716 -17.755 -0.039 (0) - H[14C]O[18O]O- 1.923e-018 1.759e-018 -17.716 -17.755 -0.039 (0) - H[14C]O2[18O]- 1.923e-018 1.759e-018 -17.716 -17.755 -0.039 (0) - Ca[14C]O3 1.116e-018 1.118e-018 -17.952 -17.952 0.001 (0) - [14C]O[18O] 8.340e-019 8.353e-019 -18.079 -18.078 0.001 (0) - [14C]O3-2 5.724e-019 4.010e-019 -18.242 -18.397 -0.155 (0) - CaH[14C]O2[18O]+ 4.061e-020 3.725e-020 -19.391 -19.429 -0.037 (0) - CaH[14C][18O]O2+ 4.061e-020 3.725e-020 -19.391 -19.429 -0.037 (0) - CaH[14C]O[18O]O+ 4.061e-020 3.725e-020 -19.391 -19.429 -0.037 (0) - Ca[14C]O2[18O] 6.678e-021 6.689e-021 -20.175 -20.175 0.001 (0) - H[14C][18O]2O- 3.837e-021 3.510e-021 -20.416 -20.455 -0.039 (0) - H[14C][18O]O[18O]- 3.837e-021 3.510e-021 -20.416 -20.455 -0.039 (0) - H[14C]O[18O]2- 3.837e-021 3.510e-021 -20.416 -20.455 -0.039 (0) - [14C]O2[18O]-2 3.426e-021 2.400e-021 -20.465 -20.620 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.393e-016 - O[18O] 2.388e-016 2.392e-016 -15.622 -15.621 0.001 (0) - [18O]2 2.383e-019 2.387e-019 -18.623 -18.622 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.43 -126.29 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.59 -21.10 -1.50 [14C][18O]2 - [14C]H4(g) -134.16 -137.02 -2.86 [14C]H4 - [14C]O2(g) -14.23 -15.70 -1.47 [14C]O2 - [14C]O[18O](g) -16.61 -18.40 -1.79 [14C]O[18O] - [18O]2(g) -16.33 -18.62 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.76 -12.60 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.90 -7.20 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.69 -4.50 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.59 -9.90 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.47 -124.33 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.43 -39.58 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.33 -13.22 -2.89 O2 - O[18O](g) -13.03 -15.92 -2.89 O[18O] - - -Reaction step 34. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 34 1.7000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.46e-002 - Calcite 1.43e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 8.81e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.81e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.24e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.60e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 9.84e-007 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 2.02e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.38e-012 4.76e-014 9.49e-011 - Ca[14C]O3(s) 2.87e-015 2.90e-017 1.97e-013 - Ca[14C]O2[18O](s) 1.77e-017 1.78e-019 1.21e-015 - Ca[14C]O[18O]2(s) 3.63e-020 3.66e-022 2.49e-018 - Ca[14C][18O]3(s) 2.48e-023 2.51e-025 1.71e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9915 permil - R(13C) 1.11249e-002 -4.944 permil - R(14C) 1.99301e-013 16.949 pmc - R(18O) H2O(l) 1.99519e-003 -4.993 permil - R(18O) OH- 1.92122e-003 -41.88 permil - R(18O) H3O+ 2.04132e-003 18.015 permil - R(18O) O2(aq) 1.99519e-003 -4.993 permil - R(13C) CO2(aq) 1.10453e-002 -12.065 permil - R(14C) CO2(aq) 1.96457e-013 16.707 pmc - R(18O) CO2(aq) 2.07915e-003 36.881 permil - R(18O) HCO3- 1.99519e-003 -4.993 permil - R(13C) HCO3- 1.11414e-002 -3.4703 permil - R(14C) HCO3- 1.99890e-013 16.999 pmc - R(18O) CO3-2 1.99519e-003 -4.993 permil - R(13C) CO3-2 1.11254e-002 -4.9004 permil - R(14C) CO3-2 1.99317e-013 16.95 pmc - R(18O) Calcite 2.05263e-003 23.653 permil - R(13C) Calcite 1.11635e-002 -1.4965 permil - R(14C) Calcite 2.00683e-013 17.066 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2625e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6798e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.497e-005 6.478e-005 - [14C] 1.164e-015 1.161e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.200 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.802e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.108 -124.107 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.968e-040 - H2 2.984e-040 2.989e-040 -39.525 -39.524 0.001 (0) -O(0) 9.317e-014 - O2 4.640e-014 4.648e-014 -13.333 -13.333 0.001 (0) - O[18O] 1.852e-016 1.855e-016 -15.732 -15.732 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.065 -126.064 0.001 (0) -[13C](4) 6.497e-005 - H[13C]O3- 5.240e-005 4.794e-005 -4.281 -4.319 -0.039 (0) - [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-007 9.566e-008 -6.981 -7.019 -0.039 (0) - H[13C][18O]O2- 1.046e-007 9.566e-008 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-007 9.566e-008 -6.981 -7.019 -0.039 (0) - Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 (0) - [13C]O[18O] 4.574e-008 4.581e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.116e-008 2.183e-008 -7.506 -7.661 -0.155 (0) - CaH[13C]O[18O]O+ 2.208e-009 2.025e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.208e-009 2.025e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.208e-009 2.025e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.636e-010 3.642e-010 -9.439 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.814 -136.814 0.001 (0) -[14C](4) 1.164e-015 - H[14C]O3- 9.402e-016 8.602e-016 -15.027 -15.065 -0.039 (0) - [14C]O2 1.956e-016 1.960e-016 -15.709 -15.708 0.001 (0) - CaH[14C]O3+ 1.985e-017 1.821e-017 -16.702 -16.740 -0.037 (0) - H[14C][18O]O2- 1.876e-018 1.716e-018 -17.727 -17.765 -0.039 (0) - H[14C]O[18O]O- 1.876e-018 1.716e-018 -17.727 -17.765 -0.039 (0) - H[14C]O2[18O]- 1.876e-018 1.716e-018 -17.727 -17.765 -0.039 (0) - Ca[14C]O3 1.088e-018 1.090e-018 -17.963 -17.962 0.001 (0) - [14C]O[18O] 8.135e-019 8.149e-019 -18.090 -18.089 0.001 (0) - [14C]O3-2 5.583e-019 3.911e-019 -18.253 -18.408 -0.155 (0) - CaH[14C]O2[18O]+ 3.961e-020 3.634e-020 -19.402 -19.440 -0.037 (0) - CaH[14C][18O]O2+ 3.961e-020 3.634e-020 -19.402 -19.440 -0.037 (0) - CaH[14C]O[18O]O+ 3.961e-020 3.634e-020 -19.402 -19.440 -0.037 (0) - Ca[14C]O2[18O] 6.515e-021 6.525e-021 -20.186 -20.185 0.001 (0) - H[14C][18O]O[18O]- 3.743e-021 3.424e-021 -20.427 -20.465 -0.039 (0) - H[14C]O[18O]2- 3.743e-021 3.424e-021 -20.427 -20.465 -0.039 (0) - H[14C][18O]2O- 3.743e-021 3.424e-021 -20.427 -20.465 -0.039 (0) - [14C]O2[18O]-2 3.342e-021 2.341e-021 -20.476 -20.631 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.855e-016 - O[18O] 1.852e-016 1.855e-016 -15.732 -15.732 0.001 (0) - [18O]2 1.847e-019 1.850e-019 -18.734 -18.733 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.20 -126.06 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.60 -21.11 -1.50 [14C][18O]2 - [14C]H4(g) -133.95 -136.81 -2.86 [14C]H4 - [14C]O2(g) -14.24 -15.71 -1.47 [14C]O2 - [14C]O[18O](g) -16.62 -18.41 -1.79 [14C]O[18O] - [18O]2(g) -16.44 -18.73 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.77 -12.61 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.92 -7.21 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.70 -4.51 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.60 -9.91 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.25 -124.11 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.37 -39.52 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.44 -13.33 -2.89 O2 - O[18O](g) -13.14 -16.03 -2.89 O[18O] - - -Reaction step 35. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 35 1.7500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.51e-002 - Calcite 1.48e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 9.11e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.87e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.28e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.65e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.02e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 2.09e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.43e-012 4.76e-014 9.49e-011 - Ca[14C]O3(s) 2.90e-015 2.76e-017 1.93e-013 - Ca[14C]O2[18O](s) 1.79e-017 1.70e-019 1.19e-015 - Ca[14C]O[18O]2(s) 3.66e-020 3.49e-022 2.43e-018 - Ca[14C][18O]3(s) 2.51e-023 2.39e-025 1.67e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9914 permil - R(13C) 1.11259e-002 -4.8591 permil - R(14C) 1.94534e-013 16.544 pmc - R(18O) H2O(l) 1.99519e-003 -4.9929 permil - R(18O) OH- 1.92122e-003 -41.88 permil - R(18O) H3O+ 2.04132e-003 18.015 permil - R(18O) O2(aq) 1.99519e-003 -4.9929 permil - R(13C) CO2(aq) 1.10463e-002 -11.981 permil - R(14C) CO2(aq) 1.91758e-013 16.307 pmc - R(18O) CO2(aq) 2.07915e-003 36.881 permil - R(18O) HCO3- 1.99519e-003 -4.9929 permil - R(13C) HCO3- 1.11424e-002 -3.3852 permil - R(14C) HCO3- 1.95109e-013 16.592 pmc - R(18O) CO3-2 1.99519e-003 -4.9929 permil - R(13C) CO3-2 1.11264e-002 -4.8155 permil - R(14C) CO3-2 1.94549e-013 16.545 pmc - R(18O) Calcite 2.05263e-003 23.653 permil - R(13C) Calcite 1.11644e-002 -1.4113 permil - R(14C) Calcite 1.95883e-013 16.658 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2562e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.745e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.498e-005 6.479e-005 - [14C] 1.136e-015 1.133e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.203 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.808e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.138 -124.138 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.076e-008 6.086e-008 -7.216 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.864e-040 - H2 2.932e-040 2.937e-040 -39.533 -39.532 0.001 (0) -O(0) 9.650e-014 - O2 4.806e-014 4.814e-014 -13.318 -13.318 0.001 (0) - O[18O] 1.918e-016 1.921e-016 -15.717 -15.717 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.095 -126.094 0.001 (0) -[13C](4) 6.498e-005 - H[13C]O3- 5.241e-005 4.795e-005 -4.281 -4.319 -0.039 (0) - [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) - H[13C][18O]O2- 1.046e-007 9.566e-008 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-007 9.566e-008 -6.981 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.046e-007 9.566e-008 -6.981 -7.019 -0.039 (0) - Ca[13C]O3 6.076e-008 6.086e-008 -7.216 -7.216 0.001 (0) - [13C]O[18O] 4.574e-008 4.582e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.117e-008 2.183e-008 -7.506 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.637e-010 3.643e-010 -9.439 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.856 -136.855 0.001 (0) -[14C](4) 1.136e-015 - H[14C]O3- 9.177e-016 8.396e-016 -15.037 -15.076 -0.039 (0) - [14C]O2 1.910e-016 1.913e-016 -15.719 -15.718 0.001 (0) - CaH[14C]O3+ 1.938e-017 1.778e-017 -16.713 -16.750 -0.037 (0) - H[14C][18O]O2- 1.831e-018 1.675e-018 -17.737 -17.776 -0.039 (0) - H[14C]O[18O]O- 1.831e-018 1.675e-018 -17.737 -17.776 -0.039 (0) - H[14C]O2[18O]- 1.831e-018 1.675e-018 -17.737 -17.776 -0.039 (0) - Ca[14C]O3 1.062e-018 1.064e-018 -17.974 -17.973 0.001 (0) - [14C]O[18O] 7.941e-019 7.954e-019 -18.100 -18.099 0.001 (0) - [14C]O3-2 5.450e-019 3.818e-019 -18.264 -18.418 -0.155 (0) - CaH[14C]O2[18O]+ 3.866e-020 3.547e-020 -19.413 -19.450 -0.037 (0) - CaH[14C][18O]O2+ 3.866e-020 3.547e-020 -19.413 -19.450 -0.037 (0) - CaH[14C]O[18O]O+ 3.866e-020 3.547e-020 -19.413 -19.450 -0.037 (0) - Ca[14C]O2[18O] 6.359e-021 6.369e-021 -20.197 -20.196 0.001 (0) - H[14C]O[18O]2- 3.653e-021 3.342e-021 -20.437 -20.476 -0.039 (0) - H[14C][18O]2O- 3.653e-021 3.342e-021 -20.437 -20.476 -0.039 (0) - H[14C][18O]O[18O]- 3.653e-021 3.342e-021 -20.437 -20.476 -0.039 (0) - [14C]O2[18O]-2 3.262e-021 2.285e-021 -20.487 -20.641 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.922e-016 - O[18O] 1.918e-016 1.921e-016 -15.717 -15.717 0.001 (0) - [18O]2 1.913e-019 1.916e-019 -18.718 -18.718 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.23 -126.09 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.61 -21.12 -1.50 [14C][18O]2 - [14C]H4(g) -133.99 -136.85 -2.86 [14C]H4 - [14C]O2(g) -14.25 -15.72 -1.47 [14C]O2 - [14C]O[18O](g) -16.63 -18.42 -1.79 [14C]O[18O] - [18O]2(g) -16.43 -18.72 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.78 -12.62 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.93 -7.22 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.72 -4.52 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.61 -9.92 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.28 -124.14 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.38 -39.53 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.43 -13.32 -2.89 O2 - O[18O](g) -13.13 -16.02 -2.89 O[18O] - - -Reaction step 36. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 36 1.8000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.56e-002 - Calcite 1.53e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 9.42e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.93e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.32e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.71e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.05e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 2.16e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.48e-012 4.76e-014 9.49e-011 - Ca[14C]O3(s) 2.93e-015 2.63e-017 1.88e-013 - Ca[14C]O2[18O](s) 1.80e-017 1.62e-019 1.16e-015 - Ca[14C]O[18O]2(s) 3.70e-020 3.32e-022 2.38e-018 - Ca[14C][18O]3(s) 2.53e-023 2.27e-025 1.63e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9912 permil - R(13C) 1.11268e-002 -4.7781 permil - R(14C) 1.89990e-013 16.157 pmc - R(18O) H2O(l) 1.99519e-003 -4.9927 permil - R(18O) OH- 1.92122e-003 -41.88 permil - R(18O) H3O+ 2.04132e-003 18.015 permil - R(18O) O2(aq) 1.99519e-003 -4.9927 permil - R(13C) CO2(aq) 1.10472e-002 -11.9 permil - R(14C) CO2(aq) 1.87278e-013 15.927 pmc - R(18O) CO2(aq) 2.07915e-003 36.881 permil - R(18O) HCO3- 1.99519e-003 -4.9927 permil - R(13C) HCO3- 1.11433e-002 -3.3041 permil - R(14C) HCO3- 1.90551e-013 16.205 pmc - R(18O) CO3-2 1.99519e-003 -4.9927 permil - R(13C) CO3-2 1.11273e-002 -4.7344 permil - R(14C) CO3-2 1.90005e-013 16.158 pmc - R(18O) Calcite 2.05263e-003 23.654 permil - R(13C) Calcite 1.11653e-002 -1.33 permil - R(14C) Calcite 1.91307e-013 16.269 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2214e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6727e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.498e-005 6.479e-005 - [14C] 1.110e-015 1.106e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.176 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.795e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.921 -123.920 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.076e-008 6.086e-008 -7.216 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.646e-040 - H2 3.323e-040 3.328e-040 -39.478 -39.478 0.001 (0) -O(0) 7.513e-014 - O2 3.742e-014 3.748e-014 -13.427 -13.426 0.001 (0) - O[18O] 1.493e-016 1.496e-016 -15.826 -15.825 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.878 -125.877 0.001 (0) -[13C](4) 6.498e-005 - H[13C]O3- 5.241e-005 4.795e-005 -4.281 -4.319 -0.039 (0) - [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.046e-007 9.567e-008 -6.981 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.046e-007 9.567e-008 -6.981 -7.019 -0.039 (0) - H[13C][18O]O2- 1.046e-007 9.567e-008 -6.981 -7.019 -0.039 (0) - Ca[13C]O3 6.076e-008 6.086e-008 -7.216 -7.216 0.001 (0) - [13C]O[18O] 4.575e-008 4.582e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.117e-008 2.184e-008 -7.506 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.637e-010 3.643e-010 -9.439 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.648 -136.648 0.001 (0) -[14C](4) 1.110e-015 - H[14C]O3- 8.963e-016 8.200e-016 -15.048 -15.086 -0.039 (0) - [14C]O2 1.865e-016 1.868e-016 -15.729 -15.729 0.001 (0) - CaH[14C]O3+ 1.893e-017 1.736e-017 -16.723 -16.760 -0.037 (0) - H[14C][18O]O2- 1.788e-018 1.636e-018 -17.748 -17.786 -0.039 (0) - H[14C]O[18O]O- 1.788e-018 1.636e-018 -17.748 -17.786 -0.039 (0) - H[14C]O2[18O]- 1.788e-018 1.636e-018 -17.748 -17.786 -0.039 (0) - Ca[14C]O3 1.038e-018 1.039e-018 -17.984 -17.983 0.001 (0) - [14C]O[18O] 7.755e-019 7.768e-019 -18.110 -18.110 0.001 (0) - [14C]O3-2 5.322e-019 3.729e-019 -18.274 -18.428 -0.155 (0) - CaH[14C]O2[18O]+ 3.776e-020 3.464e-020 -19.423 -19.460 -0.037 (0) - CaH[14C][18O]O2+ 3.776e-020 3.464e-020 -19.423 -19.460 -0.037 (0) - CaH[14C]O[18O]O+ 3.776e-020 3.464e-020 -19.423 -19.460 -0.037 (0) - Ca[14C]O2[18O] 6.210e-021 6.221e-021 -20.207 -20.206 0.001 (0) - H[14C][18O]2O- 3.568e-021 3.264e-021 -20.448 -20.486 -0.039 (0) - H[14C][18O]O[18O]- 3.568e-021 3.264e-021 -20.448 -20.486 -0.039 (0) - H[14C]O[18O]2- 3.568e-021 3.264e-021 -20.448 -20.486 -0.039 (0) - [14C]O2[18O]-2 3.186e-021 2.232e-021 -20.497 -20.651 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.496e-016 - O[18O] 1.493e-016 1.496e-016 -15.826 -15.825 0.001 (0) - [18O]2 1.490e-019 1.492e-019 -18.827 -18.826 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.02 -125.88 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.63 -21.13 -1.50 [14C][18O]2 - [14C]H4(g) -133.79 -136.65 -2.86 [14C]H4 - [14C]O2(g) -14.26 -15.73 -1.47 [14C]O2 - [14C]O[18O](g) -16.64 -18.43 -1.79 [14C]O[18O] - [18O]2(g) -16.54 -18.83 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.79 -12.63 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.94 -7.23 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.73 -4.53 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.62 -9.93 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.06 -123.92 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.33 -39.48 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.53 -13.43 -2.89 O2 - O[18O](g) -13.23 -16.13 -2.89 O[18O] - - -Reaction step 37. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 37 1.8500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.61e-002 - Calcite 1.58e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 9.72e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.99e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.36e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.76e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.09e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 2.23e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.52e-012 4.76e-014 9.49e-011 - Ca[14C]O3(s) 2.95e-015 2.51e-017 1.84e-013 - Ca[14C]O2[18O](s) 1.82e-017 1.55e-019 1.13e-015 - Ca[14C]O[18O]2(s) 3.73e-020 3.17e-022 2.32e-018 - Ca[14C][18O]3(s) 2.55e-023 2.17e-025 1.59e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9911 permil - R(13C) 1.11276e-002 -4.7007 permil - R(14C) 1.85653e-013 15.788 pmc - R(18O) H2O(l) 1.99519e-003 -4.9926 permil - R(18O) OH- 1.92122e-003 -41.88 permil - R(18O) H3O+ 2.04132e-003 18.015 permil - R(18O) O2(aq) 1.99519e-003 -4.9926 permil - R(13C) CO2(aq) 1.10480e-002 -11.824 permil - R(14C) CO2(aq) 1.83003e-013 15.563 pmc - R(18O) CO2(aq) 2.07915e-003 36.881 permil - R(18O) HCO3- 1.99519e-003 -4.9926 permil - R(13C) HCO3- 1.11441e-002 -3.2267 permil - R(14C) HCO3- 1.86202e-013 15.835 pmc - R(18O) CO3-2 1.99519e-003 -4.9926 permil - R(13C) CO3-2 1.11281e-002 -4.6571 permil - R(14C) CO3-2 1.85667e-013 15.79 pmc - R(18O) Calcite 2.05263e-003 23.654 permil - R(13C) Calcite 1.11662e-002 -1.2524 permil - R(14C) Calcite 1.86940e-013 15.898 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2548e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7013e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.499e-005 6.480e-005 - [14C] 1.084e-015 1.081e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.205 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.783e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.152 -124.151 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.818e-040 - H2 2.909e-040 2.914e-040 -39.536 -39.536 0.001 (0) -O(0) 9.803e-014 - O2 4.882e-014 4.890e-014 -13.311 -13.311 0.001 (0) - O[18O] 1.948e-016 1.951e-016 -15.710 -15.710 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.109 -126.108 0.001 (0) -[13C](4) 6.499e-005 - H[13C]O3- 5.242e-005 4.796e-005 -4.281 -4.319 -0.039 (0) - [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 (0) - H[13C][18O]O2- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 (0) - Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 (0) - [13C]O[18O] 4.575e-008 4.582e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.117e-008 2.184e-008 -7.506 -7.661 -0.155 (0) - CaH[13C]O[18O]O+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.637e-010 3.643e-010 -9.439 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.889 -136.889 0.001 (0) -[14C](4) 1.084e-015 - H[14C]O3- 8.758e-016 8.013e-016 -15.058 -15.096 -0.039 (0) - [14C]O2 1.822e-016 1.825e-016 -15.739 -15.739 0.001 (0) - CaH[14C]O3+ 1.849e-017 1.697e-017 -16.733 -16.770 -0.037 (0) - H[14C][18O]O2- 1.747e-018 1.599e-018 -17.758 -17.796 -0.039 (0) - H[14C]O[18O]O- 1.747e-018 1.599e-018 -17.758 -17.796 -0.039 (0) - H[14C]O2[18O]- 1.747e-018 1.599e-018 -17.758 -17.796 -0.039 (0) - Ca[14C]O3 1.014e-018 1.016e-018 -17.994 -17.993 0.001 (0) - [14C]O[18O] 7.578e-019 7.591e-019 -18.120 -18.120 0.001 (0) - [14C]O3-2 5.201e-019 3.644e-019 -18.284 -18.438 -0.155 (0) - CaH[14C]O2[18O]+ 3.690e-020 3.385e-020 -19.433 -19.470 -0.037 (0) - CaH[14C][18O]O2+ 3.690e-020 3.385e-020 -19.433 -19.470 -0.037 (0) - CaH[14C]O[18O]O+ 3.690e-020 3.385e-020 -19.433 -19.470 -0.037 (0) - Ca[14C]O2[18O] 6.069e-021 6.079e-021 -20.217 -20.216 0.001 (0) - H[14C][18O]O[18O]- 3.486e-021 3.190e-021 -20.458 -20.496 -0.039 (0) - H[14C]O[18O]2- 3.486e-021 3.190e-021 -20.458 -20.496 -0.039 (0) - H[14C][18O]2O- 3.486e-021 3.190e-021 -20.458 -20.496 -0.039 (0) - [14C]O2[18O]-2 3.113e-021 2.181e-021 -20.507 -20.661 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.952e-016 - O[18O] 1.948e-016 1.951e-016 -15.710 -15.710 0.001 (0) - [18O]2 1.943e-019 1.947e-019 -18.711 -18.711 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.25 -126.11 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.64 -21.14 -1.50 [14C][18O]2 - [14C]H4(g) -134.03 -136.89 -2.86 [14C]H4 - [14C]O2(g) -14.27 -15.74 -1.47 [14C]O2 - [14C]O[18O](g) -16.65 -18.44 -1.79 [14C]O[18O] - [18O]2(g) -16.42 -18.71 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.80 -12.64 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.95 -7.24 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.74 -4.54 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.63 -9.94 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.29 -124.15 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.39 -39.54 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.42 -13.31 -2.89 O2 - O[18O](g) -13.12 -16.01 -2.89 O[18O] - - -Reaction step 38. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 38 1.9000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.66e-002 - Calcite 1.63e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.00e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.06e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.41e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.82e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.12e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 2.30e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.57e-012 4.76e-014 9.49e-011 - Ca[14C]O3(s) 2.97e-015 2.40e-017 1.80e-013 - Ca[14C]O2[18O](s) 1.83e-017 1.48e-019 1.11e-015 - Ca[14C]O[18O]2(s) 3.76e-020 3.03e-022 2.27e-018 - Ca[14C][18O]3(s) 2.57e-023 2.07e-025 1.55e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9909 permil - R(13C) 1.11285e-002 -4.6269 permil - R(14C) 1.81510e-013 15.436 pmc - R(18O) H2O(l) 1.99519e-003 -4.9925 permil - R(18O) OH- 1.92122e-003 -41.88 permil - R(18O) H3O+ 2.04132e-003 18.015 permil - R(18O) O2(aq) 1.99519e-003 -4.9925 permil - R(13C) CO2(aq) 1.10488e-002 -11.75 permil - R(14C) CO2(aq) 1.78919e-013 15.216 pmc - R(18O) CO2(aq) 2.07915e-003 36.881 permil - R(18O) HCO3- 1.99519e-003 -4.9925 permil - R(13C) HCO3- 1.11450e-002 -3.1527 permil - R(14C) HCO3- 1.82046e-013 15.482 pmc - R(18O) CO3-2 1.99519e-003 -4.9925 permil - R(13C) CO3-2 1.11290e-002 -4.5833 permil - R(14C) CO3-2 1.81524e-013 15.437 pmc - R(18O) Calcite 2.05263e-003 23.654 permil - R(13C) Calcite 1.11670e-002 -1.1783 permil - R(14C) Calcite 1.82768e-013 15.543 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.261e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8243e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.499e-005 6.480e-005 - [14C] 1.060e-015 1.057e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.242 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.768e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.446 -124.445 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.913e-040 - H2 2.457e-040 2.461e-040 -39.610 -39.609 0.001 (0) -O(0) 1.375e-013 - O2 6.845e-014 6.857e-014 -13.165 -13.164 0.001 (0) - O[18O] 2.732e-016 2.736e-016 -15.564 -15.563 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.402 -126.401 0.001 (0) -[13C](4) 6.499e-005 - H[13C]O3- 5.242e-005 4.796e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) - H[13C][18O]O2- 1.046e-007 9.569e-008 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-007 9.569e-008 -6.981 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.046e-007 9.569e-008 -6.981 -7.019 -0.039 (0) - Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 (0) - [13C]O[18O] 4.575e-008 4.583e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.117e-008 2.184e-008 -7.506 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.193 -137.192 0.001 (0) -[14C](4) 1.060e-015 - H[14C]O3- 8.563e-016 7.834e-016 -15.067 -15.106 -0.039 (0) - [14C]O2 1.782e-016 1.785e-016 -15.749 -15.748 0.001 (0) - CaH[14C]O3+ 1.808e-017 1.659e-017 -16.743 -16.780 -0.037 (0) - H[14C][18O]O2- 1.708e-018 1.563e-018 -17.767 -17.806 -0.039 (0) - H[14C]O[18O]O- 1.708e-018 1.563e-018 -17.767 -17.806 -0.039 (0) - H[14C]O2[18O]- 1.708e-018 1.563e-018 -17.767 -17.806 -0.039 (0) - Ca[14C]O3 9.912e-019 9.929e-019 -18.004 -18.003 0.001 (0) - [14C]O[18O] 7.409e-019 7.421e-019 -18.130 -18.130 0.001 (0) - [14C]O3-2 5.085e-019 3.562e-019 -18.294 -18.448 -0.155 (0) - CaH[14C]O2[18O]+ 3.608e-020 3.309e-020 -19.443 -19.480 -0.037 (0) - CaH[14C][18O]O2+ 3.608e-020 3.309e-020 -19.443 -19.480 -0.037 (0) - CaH[14C]O[18O]O+ 3.608e-020 3.309e-020 -19.443 -19.480 -0.037 (0) - Ca[14C]O2[18O] 5.933e-021 5.943e-021 -20.227 -20.226 0.001 (0) - H[14C]O[18O]2- 3.409e-021 3.118e-021 -20.467 -20.506 -0.039 (0) - H[14C][18O]2O- 3.409e-021 3.118e-021 -20.467 -20.506 -0.039 (0) - H[14C][18O]O[18O]- 3.409e-021 3.118e-021 -20.467 -20.506 -0.039 (0) - [14C]O2[18O]-2 3.044e-021 2.132e-021 -20.517 -20.671 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.737e-016 - O[18O] 2.732e-016 2.736e-016 -15.564 -15.563 0.001 (0) - [18O]2 2.725e-019 2.729e-019 -18.565 -18.564 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.54 -126.40 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.64 -21.15 -1.50 [14C][18O]2 - [14C]H4(g) -134.33 -137.19 -2.86 [14C]H4 - [14C]O2(g) -14.28 -15.75 -1.47 [14C]O2 - [14C]O[18O](g) -16.66 -18.45 -1.79 [14C]O[18O] - [18O]2(g) -16.27 -18.56 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.81 -12.65 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.96 -7.25 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.75 -4.55 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.64 -9.95 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.58 -124.44 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.46 -39.61 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.27 -13.16 -2.89 O2 - O[18O](g) -12.97 -15.86 -2.89 O[18O] - - -Reaction step 39. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 39 1.9500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.71e-002 - Calcite 1.68e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.03e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.12e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.45e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.87e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.15e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 2.37e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.62e-012 4.76e-014 9.49e-011 - Ca[14C]O3(s) 3.00e-015 2.29e-017 1.76e-013 - Ca[14C]O2[18O](s) 1.85e-017 1.41e-019 1.08e-015 - Ca[14C]O[18O]2(s) 3.79e-020 2.90e-022 2.22e-018 - Ca[14C][18O]3(s) 2.59e-023 1.98e-025 1.52e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9908 permil - R(13C) 1.11293e-002 -4.5562 permil - R(14C) 1.77548e-013 15.099 pmc - R(18O) H2O(l) 1.99519e-003 -4.9923 permil - R(18O) OH- 1.92122e-003 -41.88 permil - R(18O) H3O+ 2.04132e-003 18.016 permil - R(18O) O2(aq) 1.99519e-003 -4.9923 permil - R(13C) CO2(aq) 1.10496e-002 -11.68 permil - R(14C) CO2(aq) 1.75013e-013 14.884 pmc - R(18O) CO2(aq) 2.07916e-003 36.882 permil - R(18O) HCO3- 1.99519e-003 -4.9923 permil - R(13C) HCO3- 1.11457e-002 -3.0819 permil - R(14C) HCO3- 1.78072e-013 15.144 pmc - R(18O) CO3-2 1.99519e-003 -4.9923 permil - R(13C) CO3-2 1.11297e-002 -4.5126 permil - R(14C) CO3-2 1.77561e-013 15.1 pmc - R(18O) Calcite 2.05263e-003 23.654 permil - R(13C) Calcite 1.11678e-002 -1.1074 permil - R(14C) Calcite 1.78778e-013 15.204 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.3027e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7083e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.499e-005 6.480e-005 - [14C] 1.037e-015 1.034e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.263 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.777e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.619 -124.618 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.446e-040 - H2 2.223e-040 2.227e-040 -39.653 -39.652 0.001 (0) -O(0) 1.679e-013 - O2 8.360e-014 8.374e-014 -13.078 -13.077 0.001 (0) - O[18O] 3.336e-016 3.342e-016 -15.477 -15.476 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.576 -126.575 0.001 (0) -[13C](4) 6.499e-005 - H[13C]O3- 5.242e-005 4.796e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.100e-005 1.102e-005 -4.958 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.046e-007 9.569e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.046e-007 9.569e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.046e-007 9.569e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 (0) - [13C]O[18O] 4.576e-008 4.583e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.118e-008 2.184e-008 -7.506 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.376 -137.375 0.001 (0) -[14C](4) 1.037e-015 - H[14C]O3- 8.376e-016 7.663e-016 -15.077 -15.116 -0.039 (0) - [14C]O2 1.743e-016 1.746e-016 -15.759 -15.758 0.001 (0) - CaH[14C]O3+ 1.769e-017 1.622e-017 -16.752 -16.790 -0.037 (0) - H[14C][18O]O2- 1.671e-018 1.529e-018 -17.777 -17.816 -0.039 (0) - H[14C]O[18O]O- 1.671e-018 1.529e-018 -17.777 -17.816 -0.039 (0) - H[14C]O2[18O]- 1.671e-018 1.529e-018 -17.777 -17.816 -0.039 (0) - Ca[14C]O3 9.696e-019 9.712e-019 -18.013 -18.013 0.001 (0) - [14C]O[18O] 7.247e-019 7.259e-019 -18.140 -18.139 0.001 (0) - [14C]O3-2 4.974e-019 3.484e-019 -18.303 -18.458 -0.155 (0) - CaH[14C]O2[18O]+ 3.529e-020 3.237e-020 -19.452 -19.490 -0.037 (0) - CaH[14C][18O]O2+ 3.529e-020 3.237e-020 -19.452 -19.490 -0.037 (0) - CaH[14C]O[18O]O+ 3.529e-020 3.237e-020 -19.452 -19.490 -0.037 (0) - Ca[14C]O2[18O] 5.804e-021 5.813e-021 -20.236 -20.236 0.001 (0) - H[14C][18O]2O- 3.334e-021 3.050e-021 -20.477 -20.516 -0.039 (0) - H[14C][18O]O[18O]- 3.334e-021 3.050e-021 -20.477 -20.516 -0.039 (0) - H[14C]O[18O]2- 3.334e-021 3.050e-021 -20.477 -20.516 -0.039 (0) - [14C]O2[18O]-2 2.977e-021 2.086e-021 -20.526 -20.681 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 3.343e-016 - O[18O] 3.336e-016 3.342e-016 -15.477 -15.476 0.001 (0) - [18O]2 3.328e-019 3.333e-019 -18.478 -18.477 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.72 -126.58 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.65 -21.16 -1.50 [14C][18O]2 - [14C]H4(g) -134.52 -137.38 -2.86 [14C]H4 - [14C]O2(g) -14.29 -15.76 -1.47 [14C]O2 - [14C]O[18O](g) -16.67 -18.46 -1.79 [14C]O[18O] - [18O]2(g) -16.19 -18.48 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.82 -12.66 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.97 -7.26 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.76 -4.56 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.65 -9.96 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.76 -124.62 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.50 -39.65 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.18 -13.08 -2.89 O2 - O[18O](g) -12.88 -15.78 -2.89 O[18O] - - -Reaction step 40. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 40 2.0000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.76e-002 - Calcite 1.73e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.06e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.18e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.49e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.93e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.19e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 2.44e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.67e-012 4.76e-014 9.49e-011 - Ca[14C]O3(s) 3.02e-015 2.20e-017 1.72e-013 - Ca[14C]O2[18O](s) 1.86e-017 1.35e-019 1.06e-015 - Ca[14C]O[18O]2(s) 3.82e-020 2.77e-022 2.17e-018 - Ca[14C][18O]3(s) 2.61e-023 1.90e-025 1.49e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9907 permil - R(13C) 1.11300e-002 -4.4886 permil - R(14C) 1.73754e-013 14.776 pmc - R(18O) H2O(l) 1.99519e-003 -4.9922 permil - R(18O) OH- 1.92122e-003 -41.879 permil - R(18O) H3O+ 2.04133e-003 18.016 permil - R(18O) O2(aq) 1.99519e-003 -4.9922 permil - R(13C) CO2(aq) 1.10504e-002 -11.613 permil - R(14C) CO2(aq) 1.71275e-013 14.566 pmc - R(18O) CO2(aq) 2.07916e-003 36.882 permil - R(18O) HCO3- 1.99519e-003 -4.9922 permil - R(13C) HCO3- 1.11465e-002 -3.0142 permil - R(14C) HCO3- 1.74268e-013 14.82 pmc - R(18O) CO3-2 1.99519e-003 -4.9922 permil - R(13C) CO3-2 1.11305e-002 -4.445 permil - R(14C) CO3-2 1.73768e-013 14.778 pmc - R(18O) Calcite 2.05263e-003 23.654 permil - R(13C) Calcite 1.11686e-002 -1.0395 permil - R(14C) Calcite 1.74959e-013 14.879 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2521e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7919e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.500e-005 6.481e-005 - [14C] 1.015e-015 1.012e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.247 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.770e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.490 -124.489 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.789e-040 - H2 2.394e-040 2.398e-040 -39.621 -39.620 0.001 (0) -O(0) 1.447e-013 - O2 7.206e-014 7.218e-014 -13.142 -13.142 0.001 (0) - O[18O] 2.875e-016 2.880e-016 -15.541 -15.541 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.447 -126.446 0.001 (0) -[13C](4) 6.500e-005 - H[13C]O3- 5.243e-005 4.797e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.100e-005 1.102e-005 -4.958 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 (0) - [13C]O[18O] 4.576e-008 4.583e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.118e-008 2.184e-008 -7.506 -7.661 -0.155 (0) - CaH[13C]O[18O]O+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.256 -137.256 0.001 (0) -[14C](4) 1.015e-015 - H[14C]O3- 8.197e-016 7.499e-016 -15.086 -15.125 -0.039 (0) - [14C]O2 1.706e-016 1.708e-016 -15.768 -15.767 0.001 (0) - CaH[14C]O3+ 1.731e-017 1.588e-017 -16.762 -16.799 -0.037 (0) - H[14C][18O]O2- 1.635e-018 1.496e-018 -17.786 -17.825 -0.039 (0) - H[14C]O[18O]O- 1.635e-018 1.496e-018 -17.786 -17.825 -0.039 (0) - H[14C]O2[18O]- 1.635e-018 1.496e-018 -17.786 -17.825 -0.039 (0) - Ca[14C]O3 9.489e-019 9.504e-019 -18.023 -18.022 0.001 (0) - [14C]O[18O] 7.092e-019 7.104e-019 -18.149 -18.148 0.001 (0) - [14C]O3-2 4.868e-019 3.410e-019 -18.313 -18.467 -0.155 (0) - CaH[14C]O2[18O]+ 3.453e-020 3.168e-020 -19.462 -19.499 -0.037 (0) - CaH[14C][18O]O2+ 3.453e-020 3.168e-020 -19.462 -19.499 -0.037 (0) - CaH[14C]O[18O]O+ 3.453e-020 3.168e-020 -19.462 -19.499 -0.037 (0) - Ca[14C]O2[18O] 5.680e-021 5.689e-021 -20.246 -20.245 0.001 (0) - H[14C][18O]O[18O]- 3.263e-021 2.985e-021 -20.486 -20.525 -0.039 (0) - H[14C]O[18O]2- 3.263e-021 2.985e-021 -20.486 -20.525 -0.039 (0) - H[14C][18O]2O- 3.263e-021 2.985e-021 -20.486 -20.525 -0.039 (0) - [14C]O2[18O]-2 2.914e-021 2.041e-021 -20.536 -20.690 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.881e-016 - O[18O] 2.875e-016 2.880e-016 -15.541 -15.541 0.001 (0) - [18O]2 2.868e-019 2.873e-019 -18.542 -18.542 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.59 -126.45 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.66 -21.17 -1.50 [14C][18O]2 - [14C]H4(g) -134.40 -137.26 -2.86 [14C]H4 - [14C]O2(g) -14.30 -15.77 -1.47 [14C]O2 - [14C]O[18O](g) -16.68 -18.47 -1.79 [14C]O[18O] - [18O]2(g) -16.25 -18.54 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.83 -12.67 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.98 -7.27 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.76 -4.57 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.66 -9.97 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.63 -124.49 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.47 -39.62 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.25 -13.14 -2.89 O2 - O[18O](g) -12.95 -15.84 -2.89 O[18O] - - -Reaction step 41. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 41 2.0500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.81e-002 - Calcite 1.77e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.09e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.24e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.53e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.98e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.22e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 2.51e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.71e-012 4.76e-014 9.49e-011 - Ca[14C]O3(s) 3.04e-015 2.10e-017 1.68e-013 - Ca[14C]O2[18O](s) 1.87e-017 1.30e-019 1.04e-015 - Ca[14C]O[18O]2(s) 3.84e-020 2.66e-022 2.13e-018 - Ca[14C][18O]3(s) 2.63e-023 1.82e-025 1.46e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9905 permil - R(13C) 1.11307e-002 -4.4238 permil - R(14C) 1.70120e-013 14.467 pmc - R(18O) H2O(l) 1.99519e-003 -4.9921 permil - R(18O) OH- 1.92122e-003 -41.879 permil - R(18O) H3O+ 2.04133e-003 18.016 permil - R(18O) O2(aq) 1.99519e-003 -4.9921 permil - R(13C) CO2(aq) 1.10511e-002 -11.549 permil - R(14C) CO2(aq) 1.67692e-013 14.261 pmc - R(18O) CO2(aq) 2.07916e-003 36.882 permil - R(18O) HCO3- 1.99519e-003 -4.9921 permil - R(13C) HCO3- 1.11472e-002 -2.9493 permil - R(14C) HCO3- 1.70623e-013 14.51 pmc - R(18O) CO3-2 1.99519e-003 -4.9921 permil - R(13C) CO3-2 1.11312e-002 -4.3802 permil - R(14C) CO3-2 1.70133e-013 14.468 pmc - R(18O) Calcite 2.05263e-003 23.654 permil - R(13C) Calcite 1.11693e-002 -0.9745 permil - R(14C) Calcite 1.71299e-013 14.568 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2745e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.6613e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5772e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.500e-005 6.481e-005 - [14C] 9.935e-016 9.906e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.259 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.767e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.584 -124.583 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.538e-040 - H2 2.269e-040 2.273e-040 -39.644 -39.643 0.001 (0) -O(0) 1.611e-013 - O2 8.025e-014 8.038e-014 -13.096 -13.095 0.001 (0) - O[18O] 3.202e-016 3.207e-016 -15.495 -15.494 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.540 -126.539 0.001 (0) -[13C](4) 6.500e-005 - H[13C]O3- 5.243e-005 4.797e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.100e-005 1.102e-005 -4.958 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C][18O]O2- 1.046e-007 9.571e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-007 9.571e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.046e-007 9.571e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.576e-008 4.584e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.118e-008 2.184e-008 -7.506 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.359 -137.358 0.001 (0) -[14C](4) 9.935e-016 - H[14C]O3- 8.025e-016 7.342e-016 -15.096 -15.134 -0.039 (0) - [14C]O2 1.670e-016 1.673e-016 -15.777 -15.777 0.001 (0) - CaH[14C]O3+ 1.695e-017 1.555e-017 -16.771 -16.808 -0.037 (0) - H[14C][18O]O2- 1.601e-018 1.465e-018 -17.796 -17.834 -0.039 (0) - H[14C]O[18O]O- 1.601e-018 1.465e-018 -17.796 -17.834 -0.039 (0) - H[14C]O2[18O]- 1.601e-018 1.465e-018 -17.796 -17.834 -0.039 (0) - Ca[14C]O3 9.290e-019 9.306e-019 -18.032 -18.031 0.001 (0) - [14C]O[18O] 6.944e-019 6.955e-019 -18.158 -18.158 0.001 (0) - [14C]O3-2 4.766e-019 3.339e-019 -18.322 -18.476 -0.155 (0) - CaH[14C]O2[18O]+ 3.381e-020 3.102e-020 -19.471 -19.508 -0.037 (0) - CaH[14C][18O]O2+ 3.381e-020 3.102e-020 -19.471 -19.508 -0.037 (0) - CaH[14C]O[18O]O+ 3.381e-020 3.102e-020 -19.471 -19.508 -0.037 (0) - Ca[14C]O2[18O] 5.561e-021 5.570e-021 -20.255 -20.254 0.001 (0) - H[14C]O[18O]2- 3.195e-021 2.923e-021 -20.496 -20.534 -0.039 (0) - H[14C][18O]2O- 3.195e-021 2.923e-021 -20.496 -20.534 -0.039 (0) - H[14C][18O]O[18O]- 3.195e-021 2.923e-021 -20.496 -20.534 -0.039 (0) - [14C]O2[18O]-2 2.853e-021 1.998e-021 -20.545 -20.699 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 3.209e-016 - O[18O] 3.202e-016 3.207e-016 -15.495 -15.494 0.001 (0) - [18O]2 3.195e-019 3.200e-019 -18.496 -18.495 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.68 -126.54 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.67 -21.18 -1.50 [14C][18O]2 - [14C]H4(g) -134.50 -137.36 -2.86 [14C]H4 - [14C]O2(g) -14.31 -15.78 -1.47 [14C]O2 - [14C]O[18O](g) -16.69 -18.48 -1.79 [14C]O[18O] - [18O]2(g) -16.20 -18.49 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.84 -12.68 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.98 -7.28 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.77 -4.58 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.67 -9.98 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.72 -124.58 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.49 -39.64 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.20 -13.09 -2.89 O2 - O[18O](g) -12.90 -15.79 -2.89 O[18O] - - -Reaction step 42. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 42 2.1000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.86e-002 - Calcite 1.82e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.12e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.31e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.58e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.04e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.25e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 2.58e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.76e-012 4.76e-014 9.49e-011 - Ca[14C]O3(s) 3.06e-015 2.02e-017 1.65e-013 - Ca[14C]O2[18O](s) 1.88e-017 1.24e-019 1.02e-015 - Ca[14C]O[18O]2(s) 3.87e-020 2.55e-022 2.08e-018 - Ca[14C][18O]3(s) 2.65e-023 1.74e-025 1.43e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9904 permil - R(13C) 1.11314e-002 -4.3617 permil - R(14C) 1.66635e-013 14.171 pmc - R(18O) H2O(l) 1.99519e-003 -4.9919 permil - R(18O) OH- 1.92122e-003 -41.879 permil - R(18O) H3O+ 2.04133e-003 18.016 permil - R(18O) O2(aq) 1.99519e-003 -4.9919 permil - R(13C) CO2(aq) 1.10518e-002 -11.487 permil - R(14C) CO2(aq) 1.64256e-013 13.969 pmc - R(18O) CO2(aq) 2.07916e-003 36.882 permil - R(18O) HCO3- 1.99519e-003 -4.9919 permil - R(13C) HCO3- 1.11479e-002 -2.8871 permil - R(14C) HCO3- 1.67127e-013 14.213 pmc - R(18O) CO3-2 1.99519e-003 -4.9919 permil - R(13C) CO3-2 1.11319e-002 -4.318 permil - R(14C) CO3-2 1.66647e-013 14.172 pmc - R(18O) Calcite 2.05263e-003 23.654 permil - R(13C) Calcite 1.11700e-002 -0.91214 permil - R(14C) Calcite 1.67789e-013 14.269 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2712e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7263e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.501e-005 6.482e-005 - [14C] 9.731e-016 9.703e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.254 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.757e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.548 -124.547 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.633e-040 - H2 2.316e-040 2.320e-040 -39.635 -39.634 0.001 (0) -O(0) 1.546e-013 - O2 7.699e-014 7.712e-014 -13.114 -13.113 0.001 (0) - O[18O] 3.072e-016 3.077e-016 -15.513 -15.512 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.504 -126.503 0.001 (0) -[13C](4) 6.501e-005 - H[13C]O3- 5.244e-005 4.797e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.102e-005 -4.958 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.046e-007 9.571e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.046e-007 9.571e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.046e-007 9.571e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.576e-008 4.584e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.118e-008 2.185e-008 -7.506 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.332 -137.331 0.001 (0) -[14C](4) 9.731e-016 - H[14C]O3- 7.861e-016 7.192e-016 -15.105 -15.143 -0.039 (0) - [14C]O2 1.636e-016 1.638e-016 -15.786 -15.786 0.001 (0) - CaH[14C]O3+ 1.660e-017 1.523e-017 -16.780 -16.817 -0.037 (0) - H[14C][18O]O2- 1.568e-018 1.435e-018 -17.805 -17.843 -0.039 (0) - H[14C]O[18O]O- 1.568e-018 1.435e-018 -17.805 -17.843 -0.039 (0) - H[14C]O2[18O]- 1.568e-018 1.435e-018 -17.805 -17.843 -0.039 (0) - Ca[14C]O3 9.100e-019 9.115e-019 -18.041 -18.040 0.001 (0) - [14C]O[18O] 6.802e-019 6.813e-019 -18.167 -18.167 0.001 (0) - [14C]O3-2 4.668e-019 3.270e-019 -18.331 -18.485 -0.155 (0) - CaH[14C]O2[18O]+ 3.312e-020 3.038e-020 -19.480 -19.517 -0.037 (0) - CaH[14C][18O]O2+ 3.312e-020 3.038e-020 -19.480 -19.517 -0.037 (0) - CaH[14C]O[18O]O+ 3.312e-020 3.038e-020 -19.480 -19.517 -0.037 (0) - Ca[14C]O2[18O] 5.447e-021 5.456e-021 -20.264 -20.263 0.001 (0) - H[14C][18O]2O- 3.129e-021 2.863e-021 -20.505 -20.543 -0.039 (0) - H[14C][18O]O[18O]- 3.129e-021 2.863e-021 -20.505 -20.543 -0.039 (0) - H[14C]O[18O]2- 3.129e-021 2.863e-021 -20.505 -20.543 -0.039 (0) - [14C]O2[18O]-2 2.794e-021 1.957e-021 -20.554 -20.708 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 3.078e-016 - O[18O] 3.072e-016 3.077e-016 -15.513 -15.512 0.001 (0) - [18O]2 3.065e-019 3.070e-019 -18.514 -18.513 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.64 -126.50 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.68 -21.19 -1.50 [14C][18O]2 - [14C]H4(g) -134.47 -137.33 -2.86 [14C]H4 - [14C]O2(g) -14.32 -15.79 -1.47 [14C]O2 - [14C]O[18O](g) -16.70 -18.49 -1.79 [14C]O[18O] - [18O]2(g) -16.22 -18.51 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.85 -12.69 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.99 -7.29 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.78 -4.59 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.68 -9.99 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.69 -124.55 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.48 -39.63 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.22 -13.11 -2.89 O2 - O[18O](g) -12.92 -15.81 -2.89 O[18O] - - -Reaction step 43. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 43 2.1500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.91e-002 - Calcite 1.87e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.15e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.37e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.62e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.09e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.29e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 2.64e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.81e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.08e-015 1.94e-017 1.62e-013 - Ca[14C]O2[18O](s) 1.90e-017 1.19e-019 9.95e-016 - Ca[14C]O[18O]2(s) 3.89e-020 2.45e-022 2.04e-018 - Ca[14C][18O]3(s) 2.66e-023 1.67e-025 1.40e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9903 permil - R(13C) 1.11321e-002 -4.302 permil - R(14C) 1.63289e-013 13.886 pmc - R(18O) H2O(l) 1.99519e-003 -4.9918 permil - R(18O) OH- 1.92122e-003 -41.879 permil - R(18O) H3O+ 2.04133e-003 18.016 permil - R(18O) O2(aq) 1.99519e-003 -4.9918 permil - R(13C) CO2(aq) 1.10524e-002 -11.428 permil - R(14C) CO2(aq) 1.60959e-013 13.688 pmc - R(18O) CO2(aq) 2.07916e-003 36.882 permil - R(18O) HCO3- 1.99519e-003 -4.9918 permil - R(13C) HCO3- 1.11486e-002 -2.8273 permil - R(14C) HCO3- 1.63771e-013 13.927 pmc - R(18O) CO3-2 1.99519e-003 -4.9918 permil - R(13C) CO3-2 1.11326e-002 -4.2584 permil - R(14C) CO3-2 1.63302e-013 13.888 pmc - R(18O) Calcite 2.05263e-003 23.655 permil - R(13C) Calcite 1.11707e-002 -0.85228 permil - R(14C) Calcite 1.64421e-013 13.983 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2441e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6983e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.501e-005 6.482e-005 - [14C] 9.536e-016 9.508e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.275 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.770e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.708 -124.708 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.224e-040 - H2 2.112e-040 2.115e-040 -39.675 -39.675 0.001 (0) -O(0) 1.860e-013 - O2 9.263e-014 9.278e-014 -13.033 -13.033 0.001 (0) - O[18O] 3.696e-016 3.702e-016 -15.432 -15.432 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.665 -126.664 0.001 (0) -[13C](4) 6.501e-005 - H[13C]O3- 5.244e-005 4.797e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.102e-005 -4.958 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.577e-008 4.584e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.118e-008 2.185e-008 -7.506 -7.661 -0.155 (0) - CaH[13C]O[18O]O+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.502 -137.501 0.001 (0) -[14C](4) 9.536e-016 - H[14C]O3- 7.703e-016 7.047e-016 -15.113 -15.152 -0.039 (0) - [14C]O2 1.603e-016 1.605e-016 -15.795 -15.794 0.001 (0) - CaH[14C]O3+ 1.627e-017 1.492e-017 -16.789 -16.826 -0.037 (0) - H[14C][18O]O2- 1.537e-018 1.406e-018 -17.813 -17.852 -0.039 (0) - H[14C]O[18O]O- 1.537e-018 1.406e-018 -17.813 -17.852 -0.039 (0) - H[14C]O2[18O]- 1.537e-018 1.406e-018 -17.813 -17.852 -0.039 (0) - Ca[14C]O3 8.917e-019 8.932e-019 -18.050 -18.049 0.001 (0) - [14C]O[18O] 6.665e-019 6.676e-019 -18.176 -18.175 0.001 (0) - [14C]O3-2 4.574e-019 3.205e-019 -18.340 -18.494 -0.155 (0) - CaH[14C]O2[18O]+ 3.245e-020 2.977e-020 -19.489 -19.526 -0.037 (0) - CaH[14C][18O]O2+ 3.245e-020 2.977e-020 -19.489 -19.526 -0.037 (0) - CaH[14C]O[18O]O+ 3.245e-020 2.977e-020 -19.489 -19.526 -0.037 (0) - Ca[14C]O2[18O] 5.338e-021 5.346e-021 -20.273 -20.272 0.001 (0) - H[14C][18O]O[18O]- 3.066e-021 2.805e-021 -20.513 -20.552 -0.039 (0) - H[14C]O[18O]2- 3.066e-021 2.805e-021 -20.513 -20.552 -0.039 (0) - H[14C][18O]2O- 3.066e-021 2.805e-021 -20.513 -20.552 -0.039 (0) - [14C]O2[18O]-2 2.738e-021 1.918e-021 -20.563 -20.717 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 3.704e-016 - O[18O] 3.696e-016 3.702e-016 -15.432 -15.432 0.001 (0) - [18O]2 3.687e-019 3.693e-019 -18.433 -18.433 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.80 -126.66 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.69 -21.19 -1.50 [14C][18O]2 - [14C]H4(g) -134.64 -137.50 -2.86 [14C]H4 - [14C]O2(g) -14.33 -15.79 -1.47 [14C]O2 - [14C]O[18O](g) -16.71 -18.49 -1.79 [14C]O[18O] - [18O]2(g) -16.14 -18.43 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.85 -12.70 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.00 -7.30 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.79 -4.60 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.69 -10.00 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.85 -124.71 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.52 -39.67 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.14 -13.03 -2.89 O2 - O[18O](g) -12.84 -15.73 -2.89 O[18O] - - -Reaction step 44. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 44 2.2000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.96e-002 - Calcite 1.92e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.18e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.43e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.66e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.15e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.32e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 2.71e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.86e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.10e-015 1.86e-017 1.58e-013 - Ca[14C]O2[18O](s) 1.91e-017 1.15e-019 9.76e-016 - Ca[14C]O[18O]2(s) 3.92e-020 2.35e-022 2.00e-018 - Ca[14C][18O]3(s) 2.68e-023 1.61e-025 1.37e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9901 permil - R(13C) 1.11327e-002 -4.2447 permil - R(14C) 1.60075e-013 13.613 pmc - R(18O) H2O(l) 1.99519e-003 -4.9916 permil - R(18O) OH- 1.92122e-003 -41.879 permil - R(18O) H3O+ 2.04133e-003 18.016 permil - R(18O) O2(aq) 1.99519e-003 -4.9916 permil - R(13C) CO2(aq) 1.10531e-002 -11.371 permil - R(14C) CO2(aq) 1.57791e-013 13.419 pmc - R(18O) CO2(aq) 2.07916e-003 36.882 permil - R(18O) HCO3- 1.99519e-003 -4.9916 permil - R(13C) HCO3- 1.11492e-002 -2.7699 permil - R(14C) HCO3- 1.60548e-013 13.653 pmc - R(18O) CO3-2 1.99519e-003 -4.9916 permil - R(13C) CO3-2 1.11332e-002 -4.2011 permil - R(14C) CO3-2 1.60088e-013 13.614 pmc - R(18O) Calcite 2.05263e-003 23.655 permil - R(13C) Calcite 1.11713e-002 -0.79477 permil - R(14C) Calcite 1.61185e-013 13.707 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2586e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6361e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.501e-005 6.482e-005 - [14C] 9.348e-016 9.321e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.268 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.766e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.655 -124.654 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.355e-040 - H2 2.177e-040 2.181e-040 -39.662 -39.661 0.001 (0) -O(0) 1.750e-013 - O2 8.714e-014 8.728e-014 -13.060 -13.059 0.001 (0) - O[18O] 3.477e-016 3.483e-016 -15.459 -15.458 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.612 -126.611 0.001 (0) -[13C](4) 6.501e-005 - H[13C]O3- 5.244e-005 4.798e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.102e-005 -4.958 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C][18O]O2- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.577e-008 4.585e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.119e-008 2.185e-008 -7.506 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.457 -137.456 0.001 (0) -[14C](4) 9.348e-016 - H[14C]O3- 7.551e-016 6.909e-016 -15.122 -15.161 -0.039 (0) - [14C]O2 1.571e-016 1.574e-016 -15.804 -15.803 0.001 (0) - CaH[14C]O3+ 1.595e-017 1.463e-017 -16.797 -16.835 -0.037 (0) - H[14C][18O]O2- 1.507e-018 1.378e-018 -17.822 -17.861 -0.039 (0) - H[14C]O[18O]O- 1.507e-018 1.378e-018 -17.822 -17.861 -0.039 (0) - H[14C]O2[18O]- 1.507e-018 1.378e-018 -17.822 -17.861 -0.039 (0) - Ca[14C]O3 8.742e-019 8.756e-019 -18.058 -18.058 0.001 (0) - [14C]O[18O] 6.534e-019 6.545e-019 -18.185 -18.184 0.001 (0) - [14C]O3-2 4.484e-019 3.142e-019 -18.348 -18.503 -0.155 (0) - CaH[14C]O2[18O]+ 3.182e-020 2.919e-020 -19.497 -19.535 -0.037 (0) - CaH[14C][18O]O2+ 3.182e-020 2.919e-020 -19.497 -19.535 -0.037 (0) - CaH[14C]O[18O]O+ 3.182e-020 2.919e-020 -19.497 -19.535 -0.037 (0) - Ca[14C]O2[18O] 5.232e-021 5.241e-021 -20.281 -20.281 0.001 (0) - H[14C]O[18O]2- 3.006e-021 2.750e-021 -20.522 -20.561 -0.039 (0) - H[14C][18O]2O- 3.006e-021 2.750e-021 -20.522 -20.561 -0.039 (0) - H[14C][18O]O[18O]- 3.006e-021 2.750e-021 -20.522 -20.561 -0.039 (0) - [14C]O2[18O]-2 2.684e-021 1.880e-021 -20.571 -20.726 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 3.484e-016 - O[18O] 3.477e-016 3.483e-016 -15.459 -15.458 0.001 (0) - [18O]2 3.469e-019 3.474e-019 -18.460 -18.459 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.75 -126.61 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.70 -21.20 -1.50 [14C][18O]2 - [14C]H4(g) -134.60 -137.46 -2.86 [14C]H4 - [14C]O2(g) -14.33 -15.80 -1.47 [14C]O2 - [14C]O[18O](g) -16.72 -18.50 -1.79 [14C]O[18O] - [18O]2(g) -16.17 -18.46 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.86 -12.71 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.01 -7.31 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.80 -4.61 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.70 -10.01 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.79 -124.65 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.51 -39.66 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.17 -13.06 -2.89 O2 - O[18O](g) -12.87 -15.76 -2.89 O[18O] - - -Reaction step 45. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 45 2.2500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.01e-002 - Calcite 1.97e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.21e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.49e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.70e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.20e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.36e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 2.78e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.90e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.12e-015 1.79e-017 1.55e-013 - Ca[14C]O2[18O](s) 1.92e-017 1.10e-019 9.57e-016 - Ca[14C]O[18O]2(s) 3.94e-020 2.26e-022 1.96e-018 - Ca[14C][18O]3(s) 2.69e-023 1.55e-025 1.34e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.99 permil - R(13C) 1.11334e-002 -4.1896 permil - R(14C) 1.56985e-013 13.35 pmc - R(18O) H2O(l) 1.99519e-003 -4.9915 permil - R(18O) OH- 1.92122e-003 -41.879 permil - R(18O) H3O+ 2.04133e-003 18.016 permil - R(18O) O2(aq) 1.99519e-003 -4.9915 permil - R(13C) CO2(aq) 1.10537e-002 -11.316 permil - R(14C) CO2(aq) 1.54745e-013 13.16 pmc - R(18O) CO2(aq) 2.07916e-003 36.882 permil - R(18O) HCO3- 1.99519e-003 -4.9915 permil - R(13C) HCO3- 1.11498e-002 -2.7148 permil - R(14C) HCO3- 1.57449e-013 13.39 pmc - R(18O) CO3-2 1.99519e-003 -4.9915 permil - R(13C) CO3-2 1.11338e-002 -4.146 permil - R(14C) CO3-2 1.56998e-013 13.351 pmc - R(18O) Calcite 2.05263e-003 23.655 permil - R(13C) Calcite 1.11719e-002 -0.73948 permil - R(14C) Calcite 1.58073e-013 13.443 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2814e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.3323e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7665e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.502e-005 6.483e-005 - [14C] 9.168e-016 9.141e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.240 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.764e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.428 -124.427 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.963e-040 - H2 2.482e-040 2.486e-040 -39.605 -39.605 0.001 (0) -O(0) 1.347e-013 - O2 6.709e-014 6.720e-014 -13.173 -13.173 0.001 (0) - O[18O] 2.677e-016 2.682e-016 -15.572 -15.572 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.385 -126.384 0.001 (0) -[13C](4) 6.502e-005 - H[13C]O3- 5.244e-005 4.798e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.577e-008 4.585e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.119e-008 2.185e-008 -7.506 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.238 -137.238 0.001 (0) -[14C](4) 9.168e-016 - H[14C]O3- 7.406e-016 6.775e-016 -15.130 -15.169 -0.039 (0) - [14C]O2 1.541e-016 1.544e-016 -15.812 -15.811 0.001 (0) - CaH[14C]O3+ 1.564e-017 1.435e-017 -16.806 -16.843 -0.037 (0) - H[14C][18O]O2- 1.478e-018 1.352e-018 -17.830 -17.869 -0.039 (0) - H[14C]O[18O]O- 1.478e-018 1.352e-018 -17.830 -17.869 -0.039 (0) - H[14C]O2[18O]- 1.478e-018 1.352e-018 -17.830 -17.869 -0.039 (0) - Ca[14C]O3 8.573e-019 8.587e-019 -18.067 -18.066 0.001 (0) - [14C]O[18O] 6.408e-019 6.418e-019 -18.193 -18.193 0.001 (0) - [14C]O3-2 4.398e-019 3.081e-019 -18.357 -18.511 -0.155 (0) - CaH[14C]O2[18O]+ 3.120e-020 2.862e-020 -19.506 -19.543 -0.037 (0) - CaH[14C][18O]O2+ 3.120e-020 2.862e-020 -19.506 -19.543 -0.037 (0) - CaH[14C]O[18O]O+ 3.120e-020 2.862e-020 -19.506 -19.543 -0.037 (0) - Ca[14C]O2[18O] 5.131e-021 5.140e-021 -20.290 -20.289 0.001 (0) - H[14C][18O]2O- 2.948e-021 2.697e-021 -20.530 -20.569 -0.039 (0) - H[14C][18O]O[18O]- 2.948e-021 2.697e-021 -20.530 -20.569 -0.039 (0) - H[14C]O[18O]2- 2.948e-021 2.697e-021 -20.530 -20.569 -0.039 (0) - [14C]O2[18O]-2 2.632e-021 1.844e-021 -20.580 -20.734 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.683e-016 - O[18O] 2.677e-016 2.682e-016 -15.572 -15.572 0.001 (0) - [18O]2 2.671e-019 2.675e-019 -18.573 -18.573 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.52 -126.38 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.71 -21.21 -1.50 [14C][18O]2 - [14C]H4(g) -134.38 -137.24 -2.86 [14C]H4 - [14C]O2(g) -14.34 -15.81 -1.47 [14C]O2 - [14C]O[18O](g) -16.72 -18.51 -1.79 [14C]O[18O] - [18O]2(g) -16.28 -18.57 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.87 -12.72 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.02 -7.32 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.81 -4.62 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.71 -10.02 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.57 -124.43 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.45 -39.60 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.28 -13.17 -2.89 O2 - O[18O](g) -12.98 -15.87 -2.89 O[18O] - - -Reaction step 46. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 46 2.3000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.06e-002 - Calcite 2.02e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.24e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.55e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.75e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.26e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.39e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 2.85e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.95e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.13e-015 1.72e-017 1.52e-013 - Ca[14C]O2[18O](s) 1.93e-017 1.06e-019 9.39e-016 - Ca[14C]O[18O]2(s) 3.96e-020 2.17e-022 1.93e-018 - Ca[14C][18O]3(s) 2.71e-023 1.49e-025 1.32e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9898 permil - R(13C) 1.11340e-002 -4.1366 permil - R(14C) 1.54013e-013 13.098 pmc - R(18O) H2O(l) 1.99519e-003 -4.9914 permil - R(18O) OH- 1.92122e-003 -41.879 permil - R(18O) H3O+ 2.04133e-003 18.017 permil - R(18O) O2(aq) 1.99519e-003 -4.9914 permil - R(13C) CO2(aq) 1.10543e-002 -11.264 permil - R(14C) CO2(aq) 1.51815e-013 12.911 pmc - R(18O) CO2(aq) 2.07916e-003 36.883 permil - R(18O) HCO3- 1.99519e-003 -4.9914 permil - R(13C) HCO3- 1.11504e-002 -2.6617 permil - R(14C) HCO3- 1.54468e-013 13.136 pmc - R(18O) CO3-2 1.99519e-003 -4.9914 permil - R(13C) CO3-2 1.11344e-002 -4.0929 permil - R(14C) CO3-2 1.54025e-013 13.099 pmc - R(18O) Calcite 2.05263e-003 23.655 permil - R(13C) Calcite 1.11725e-002 -0.68629 permil - R(14C) Calcite 1.55080e-013 13.188 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2816e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.7724e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6407e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.502e-005 6.483e-005 - [14C] 8.994e-016 8.968e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.241 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.764e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.441 -124.441 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.926e-040 - H2 2.463e-040 2.467e-040 -39.609 -39.608 0.001 (0) -O(0) 1.368e-013 - O2 6.812e-014 6.823e-014 -13.167 -13.166 0.001 (0) - O[18O] 2.718e-016 2.723e-016 -15.566 -15.565 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.398 -126.397 0.001 (0) -[13C](4) 6.502e-005 - H[13C]O3- 5.245e-005 4.798e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.577e-008 4.585e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.119e-008 2.185e-008 -7.506 -7.661 -0.155 (0) - CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.260 -137.259 0.001 (0) -[14C](4) 8.994e-016 - H[14C]O3- 7.265e-016 6.647e-016 -15.139 -15.177 -0.039 (0) - [14C]O2 1.512e-016 1.514e-016 -15.821 -15.820 0.001 (0) - CaH[14C]O3+ 1.534e-017 1.407e-017 -16.814 -16.852 -0.037 (0) - H[14C][18O]O2- 1.450e-018 1.326e-018 -17.839 -17.877 -0.039 (0) - H[14C]O[18O]O- 1.450e-018 1.326e-018 -17.839 -17.877 -0.039 (0) - H[14C]O2[18O]- 1.450e-018 1.326e-018 -17.839 -17.877 -0.039 (0) - Ca[14C]O3 8.411e-019 8.425e-019 -18.075 -18.074 0.001 (0) - [14C]O[18O] 6.287e-019 6.297e-019 -18.202 -18.201 0.001 (0) - [14C]O3-2 4.315e-019 3.023e-019 -18.365 -18.520 -0.155 (0) - CaH[14C]O2[18O]+ 3.061e-020 2.808e-020 -19.514 -19.552 -0.037 (0) - CaH[14C][18O]O2+ 3.061e-020 2.808e-020 -19.514 -19.552 -0.037 (0) - CaH[14C]O[18O]O+ 3.061e-020 2.808e-020 -19.514 -19.552 -0.037 (0) - Ca[14C]O2[18O] 5.034e-021 5.043e-021 -20.298 -20.297 0.001 (0) - H[14C][18O]O[18O]- 2.892e-021 2.646e-021 -20.539 -20.577 -0.039 (0) - H[14C]O[18O]2- 2.892e-021 2.646e-021 -20.539 -20.577 -0.039 (0) - H[14C][18O]2O- 2.892e-021 2.646e-021 -20.539 -20.577 -0.039 (0) - [14C]O2[18O]-2 2.583e-021 1.809e-021 -20.588 -20.743 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.724e-016 - O[18O] 2.718e-016 2.723e-016 -15.566 -15.565 0.001 (0) - [18O]2 2.712e-019 2.716e-019 -18.567 -18.566 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.54 -126.40 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.72 -21.22 -1.50 [14C][18O]2 - [14C]H4(g) -134.40 -137.26 -2.86 [14C]H4 - [14C]O2(g) -14.35 -15.82 -1.47 [14C]O2 - [14C]O[18O](g) -16.73 -18.52 -1.79 [14C]O[18O] - [18O]2(g) -16.28 -18.57 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.88 -12.73 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.03 -7.33 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.82 -4.63 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.72 -10.03 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.58 -124.44 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.46 -39.61 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.27 -13.17 -2.89 O2 - O[18O](g) -12.97 -15.87 -2.89 O[18O] - - -Reaction step 47. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 47 2.3500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.11e-002 - Calcite 2.07e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.27e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.62e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.79e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.31e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.42e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 2.92e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.00e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.15e-015 1.66e-017 1.50e-013 - Ca[14C]O2[18O](s) 1.94e-017 1.02e-019 9.21e-016 - Ca[14C]O[18O]2(s) 3.98e-020 2.09e-022 1.89e-018 - Ca[14C][18O]3(s) 2.72e-023 1.43e-025 1.29e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9897 permil - R(13C) 1.11345e-002 -4.0855 permil - R(14C) 1.51151e-013 12.854 pmc - R(18O) H2O(l) 1.99519e-003 -4.9912 permil - R(18O) OH- 1.92123e-003 -41.879 permil - R(18O) H3O+ 2.04133e-003 18.017 permil - R(18O) O2(aq) 1.99519e-003 -4.9912 permil - R(13C) CO2(aq) 1.10548e-002 -11.213 permil - R(14C) CO2(aq) 1.48993e-013 12.671 pmc - R(18O) CO2(aq) 2.07916e-003 36.883 permil - R(18O) HCO3- 1.99519e-003 -4.9912 permil - R(13C) HCO3- 1.11510e-002 -2.6105 permil - R(14C) HCO3- 1.51597e-013 12.892 pmc - R(18O) CO3-2 1.99519e-003 -4.9912 permil - R(13C) CO3-2 1.11350e-002 -4.0419 permil - R(14C) CO3-2 1.51162e-013 12.855 pmc - R(18O) Calcite 2.05263e-003 23.655 permil - R(13C) Calcite 1.11731e-002 -0.63507 permil - R(14C) Calcite 1.52198e-013 12.943 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2911e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6326e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.503e-005 6.484e-005 - [14C] 8.827e-016 8.801e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.232 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.767e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.368 -124.367 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.139e-040 - H2 2.569e-040 2.574e-040 -39.590 -39.589 0.001 (0) -O(0) 1.257e-013 - O2 6.258e-014 6.268e-014 -13.204 -13.203 0.001 (0) - O[18O] 2.497e-016 2.501e-016 -15.603 -15.602 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.324 -126.323 0.001 (0) -[13C](4) 6.503e-005 - H[13C]O3- 5.245e-005 4.798e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C][18O]O2- 1.046e-007 9.574e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-007 9.574e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.046e-007 9.574e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.578e-008 4.585e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.119e-008 2.185e-008 -7.506 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.194 -137.194 0.001 (0) -[14C](4) 8.827e-016 - H[14C]O3- 7.130e-016 6.523e-016 -15.147 -15.186 -0.039 (0) - [14C]O2 1.484e-016 1.486e-016 -15.829 -15.828 0.001 (0) - CaH[14C]O3+ 1.506e-017 1.381e-017 -16.822 -16.860 -0.037 (0) - H[14C][18O]O2- 1.423e-018 1.302e-018 -17.847 -17.886 -0.039 (0) - H[14C]O[18O]O- 1.423e-018 1.302e-018 -17.847 -17.886 -0.039 (0) - H[14C]O2[18O]- 1.423e-018 1.302e-018 -17.847 -17.886 -0.039 (0) - Ca[14C]O3 8.254e-019 8.268e-019 -18.083 -18.083 0.001 (0) - [14C]O[18O] 6.170e-019 6.180e-019 -18.210 -18.209 0.001 (0) - [14C]O3-2 4.234e-019 2.966e-019 -18.373 -18.528 -0.155 (0) - CaH[14C]O2[18O]+ 3.004e-020 2.756e-020 -19.522 -19.560 -0.037 (0) - CaH[14C][18O]O2+ 3.004e-020 2.756e-020 -19.522 -19.560 -0.037 (0) - CaH[14C]O[18O]O+ 3.004e-020 2.756e-020 -19.522 -19.560 -0.037 (0) - Ca[14C]O2[18O] 4.941e-021 4.949e-021 -20.306 -20.305 0.001 (0) - H[14C]O[18O]2- 2.838e-021 2.597e-021 -20.547 -20.586 -0.039 (0) - H[14C][18O]2O- 2.838e-021 2.597e-021 -20.547 -20.586 -0.039 (0) - H[14C][18O]O[18O]- 2.838e-021 2.597e-021 -20.547 -20.586 -0.039 (0) - [14C]O2[18O]-2 2.535e-021 1.776e-021 -20.596 -20.751 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.502e-016 - O[18O] 2.497e-016 2.501e-016 -15.603 -15.602 0.001 (0) - [18O]2 2.491e-019 2.495e-019 -18.604 -18.603 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.46 -126.32 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.72 -21.23 -1.50 [14C][18O]2 - [14C]H4(g) -134.33 -137.19 -2.86 [14C]H4 - [14C]O2(g) -14.36 -15.83 -1.47 [14C]O2 - [14C]O[18O](g) -16.74 -18.53 -1.79 [14C]O[18O] - [18O]2(g) -16.31 -18.60 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.89 -12.73 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.04 -7.33 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.83 -4.63 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.72 -10.03 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.51 -124.37 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.44 -39.59 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.31 -13.20 -2.89 O2 - O[18O](g) -13.01 -15.90 -2.89 O[18O] - - -Reaction step 48. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 48 2.4000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.16e-002 - Calcite 2.12e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.30e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.68e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.83e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.37e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.46e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 2.99e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.05e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.17e-015 1.60e-017 1.47e-013 - Ca[14C]O2[18O](s) 1.95e-017 9.83e-020 9.04e-016 - Ca[14C]O[18O]2(s) 4.00e-020 2.02e-022 1.86e-018 - Ca[14C][18O]3(s) 2.74e-023 1.38e-025 1.27e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9896 permil - R(13C) 1.11351e-002 -4.0364 permil - R(14C) 1.48393e-013 12.62 pmc - R(18O) H2O(l) 1.99519e-003 -4.9911 permil - R(18O) OH- 1.92123e-003 -41.878 permil - R(18O) H3O+ 2.04133e-003 18.017 permil - R(18O) O2(aq) 1.99519e-003 -4.9911 permil - R(13C) CO2(aq) 1.10554e-002 -11.164 permil - R(14C) CO2(aq) 1.46275e-013 12.44 pmc - R(18O) CO2(aq) 2.07916e-003 36.883 permil - R(18O) HCO3- 1.99519e-003 -4.9911 permil - R(13C) HCO3- 1.11516e-002 -2.5613 permil - R(14C) HCO3- 1.48831e-013 12.657 pmc - R(18O) CO3-2 1.99519e-003 -4.9911 permil - R(13C) CO3-2 1.11356e-002 -3.9927 permil - R(14C) CO3-2 1.48404e-013 12.621 pmc - R(18O) Calcite 2.05263e-003 23.655 permil - R(13C) Calcite 1.11737e-002 -0.58571 permil - R(14C) Calcite 1.49421e-013 12.707 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2458e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7222e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.503e-005 6.484e-005 - [14C] 8.666e-016 8.641e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.225 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.753e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.310 -124.310 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.311e-040 - H2 2.655e-040 2.660e-040 -39.576 -39.575 0.001 (0) -O(0) 1.177e-013 - O2 5.860e-014 5.869e-014 -13.232 -13.231 0.001 (0) - O[18O] 2.338e-016 2.342e-016 -15.631 -15.630 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.267 -126.266 0.001 (0) -[13C](4) 6.503e-005 - H[13C]O3- 5.245e-005 4.799e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-007 9.574e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.574e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.574e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.578e-008 4.585e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.119e-008 2.185e-008 -7.506 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.145 -137.145 0.001 (0) -[14C](4) 8.666e-016 - H[14C]O3- 7.000e-016 6.404e-016 -15.155 -15.194 -0.039 (0) - [14C]O2 1.457e-016 1.459e-016 -15.837 -15.836 0.001 (0) - CaH[14C]O3+ 1.478e-017 1.356e-017 -16.830 -16.868 -0.037 (0) - H[14C][18O]O2- 1.397e-018 1.278e-018 -17.855 -17.894 -0.039 (0) - H[14C]O[18O]O- 1.397e-018 1.278e-018 -17.855 -17.894 -0.039 (0) - H[14C]O2[18O]- 1.397e-018 1.278e-018 -17.855 -17.894 -0.039 (0) - Ca[14C]O3 8.104e-019 8.117e-019 -18.091 -18.091 0.001 (0) - [14C]O[18O] 6.057e-019 6.067e-019 -18.218 -18.217 0.001 (0) - [14C]O3-2 4.157e-019 2.912e-019 -18.381 -18.536 -0.155 (0) - CaH[14C]O2[18O]+ 2.949e-020 2.706e-020 -19.530 -19.568 -0.037 (0) - CaH[14C][18O]O2+ 2.949e-020 2.706e-020 -19.530 -19.568 -0.037 (0) - CaH[14C]O[18O]O+ 2.949e-020 2.706e-020 -19.530 -19.568 -0.037 (0) - Ca[14C]O2[18O] 4.851e-021 4.859e-021 -20.314 -20.313 0.001 (0) - H[14C][18O]2O- 2.787e-021 2.549e-021 -20.555 -20.594 -0.039 (0) - H[14C][18O]O[18O]- 2.787e-021 2.549e-021 -20.555 -20.594 -0.039 (0) - H[14C]O[18O]2- 2.787e-021 2.549e-021 -20.555 -20.594 -0.039 (0) - [14C]O2[18O]-2 2.488e-021 1.743e-021 -20.604 -20.759 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.343e-016 - O[18O] 2.338e-016 2.342e-016 -15.631 -15.630 0.001 (0) - [18O]2 2.333e-019 2.336e-019 -18.632 -18.631 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.41 -126.27 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.73 -21.24 -1.50 [14C][18O]2 - [14C]H4(g) -134.28 -137.14 -2.86 [14C]H4 - [14C]O2(g) -14.37 -15.84 -1.47 [14C]O2 - [14C]O[18O](g) -16.75 -18.54 -1.79 [14C]O[18O] - [18O]2(g) -16.34 -18.63 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.90 -12.74 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.04 -7.34 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.83 -4.64 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.73 -10.04 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.45 -124.31 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.43 -39.58 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.34 -13.23 -2.89 O2 - O[18O](g) -13.04 -15.93 -2.89 O[18O] - - -Reaction step 49. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 49 2.4500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.21e-002 - Calcite 2.17e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.33e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.74e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.87e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.42e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.49e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 3.06e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.09e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.18e-015 1.54e-017 1.44e-013 - Ca[14C]O2[18O](s) 1.96e-017 9.48e-020 8.88e-016 - Ca[14C]O[18O]2(s) 4.02e-020 1.95e-022 1.82e-018 - Ca[14C][18O]3(s) 2.75e-023 1.33e-025 1.25e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9894 permil - R(13C) 1.11356e-002 -3.9889 permil - R(14C) 1.45734e-013 12.394 pmc - R(18O) H2O(l) 1.99519e-003 -4.9909 permil - R(18O) OH- 1.92123e-003 -41.878 permil - R(18O) H3O+ 2.04133e-003 18.017 permil - R(18O) O2(aq) 1.99519e-003 -4.9909 permil - R(13C) CO2(aq) 1.10559e-002 -11.117 permil - R(14C) CO2(aq) 1.43654e-013 12.217 pmc - R(18O) CO2(aq) 2.07916e-003 36.883 permil - R(18O) HCO3- 1.99519e-003 -4.9909 permil - R(13C) HCO3- 1.11521e-002 -2.5138 permil - R(14C) HCO3- 1.46164e-013 12.43 pmc - R(18O) CO3-2 1.99519e-003 -4.9909 permil - R(13C) CO3-2 1.11361e-002 -3.9453 permil - R(14C) CO3-2 1.45745e-013 12.394 pmc - R(18O) Calcite 2.05263e-003 23.655 permil - R(13C) Calcite 1.11742e-002 -0.53813 permil - R(14C) Calcite 1.46744e-013 12.479 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2453e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7544e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.503e-005 6.484e-005 - [14C] 8.511e-016 8.486e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.236 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.755e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.402 -124.401 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.038e-040 - H2 2.519e-040 2.523e-040 -39.599 -39.598 0.001 (0) -O(0) 1.307e-013 - O2 6.510e-014 6.521e-014 -13.186 -13.186 0.001 (0) - O[18O] 2.598e-016 2.602e-016 -15.585 -15.585 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.358 -126.358 0.001 (0) -[13C](4) 6.503e-005 - H[13C]O3- 5.245e-005 4.799e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.578e-008 4.586e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.119e-008 2.185e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.245 -137.244 0.001 (0) -[14C](4) 8.511e-016 - H[14C]O3- 6.875e-016 6.290e-016 -15.163 -15.201 -0.039 (0) - [14C]O2 1.431e-016 1.433e-016 -15.845 -15.844 0.001 (0) - CaH[14C]O3+ 1.452e-017 1.332e-017 -16.838 -16.876 -0.037 (0) - H[14C][18O]O2- 1.372e-018 1.255e-018 -17.863 -17.901 -0.039 (0) - H[14C]O[18O]O- 1.372e-018 1.255e-018 -17.863 -17.901 -0.039 (0) - H[14C]O2[18O]- 1.372e-018 1.255e-018 -17.863 -17.901 -0.039 (0) - Ca[14C]O3 7.959e-019 7.972e-019 -18.099 -18.098 0.001 (0) - [14C]O[18O] 5.949e-019 5.958e-019 -18.226 -18.225 0.001 (0) - [14C]O3-2 4.083e-019 2.860e-019 -18.389 -18.544 -0.155 (0) - CaH[14C]O2[18O]+ 2.897e-020 2.657e-020 -19.538 -19.576 -0.037 (0) - CaH[14C][18O]O2+ 2.897e-020 2.657e-020 -19.538 -19.576 -0.037 (0) - CaH[14C]O[18O]O+ 2.897e-020 2.657e-020 -19.538 -19.576 -0.037 (0) - Ca[14C]O2[18O] 4.764e-021 4.772e-021 -20.322 -20.321 0.001 (0) - H[14C][18O]O[18O]- 2.737e-021 2.504e-021 -20.563 -20.601 -0.039 (0) - H[14C]O[18O]2- 2.737e-021 2.504e-021 -20.563 -20.601 -0.039 (0) - H[14C][18O]2O- 2.737e-021 2.504e-021 -20.563 -20.601 -0.039 (0) - [14C]O2[18O]-2 2.444e-021 1.712e-021 -20.612 -20.767 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.603e-016 - O[18O] 2.598e-016 2.602e-016 -15.585 -15.585 0.001 (0) - [18O]2 2.591e-019 2.596e-019 -18.586 -18.586 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.50 -126.36 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.74 -21.24 -1.50 [14C][18O]2 - [14C]H4(g) -134.38 -137.24 -2.86 [14C]H4 - [14C]O2(g) -14.38 -15.84 -1.47 [14C]O2 - [14C]O[18O](g) -16.76 -18.54 -1.79 [14C]O[18O] - [18O]2(g) -16.30 -18.59 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.90 -12.75 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.05 -7.35 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.84 -4.65 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.74 -10.05 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.54 -124.40 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.45 -39.60 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.29 -13.19 -2.89 O2 - O[18O](g) -12.99 -15.89 -2.89 O[18O] - - -Reaction step 50. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 50 2.5000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.26e-002 - Calcite 2.22e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.37e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.80e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.92e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.48e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.53e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 3.13e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.14e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.20e-015 1.48e-017 1.42e-013 - Ca[14C]O2[18O](s) 1.97e-017 9.14e-020 8.73e-016 - Ca[14C]O[18O]2(s) 4.04e-020 1.88e-022 1.79e-018 - Ca[14C][18O]3(s) 2.76e-023 1.28e-025 1.23e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9893 permil - R(13C) 1.11361e-002 -3.9432 permil - R(14C) 1.43168e-013 12.175 pmc - R(18O) H2O(l) 1.99519e-003 -4.9908 permil - R(18O) OH- 1.92123e-003 -41.878 permil - R(18O) H3O+ 2.04133e-003 18.017 permil - R(18O) O2(aq) 1.99519e-003 -4.9908 permil - R(13C) CO2(aq) 1.10564e-002 -11.072 permil - R(14C) CO2(aq) 1.41125e-013 12.002 pmc - R(18O) CO2(aq) 2.07916e-003 36.883 permil - R(18O) HCO3- 1.99519e-003 -4.9908 permil - R(13C) HCO3- 1.11526e-002 -2.468 permil - R(14C) HCO3- 1.43591e-013 12.211 pmc - R(18O) CO3-2 1.99519e-003 -4.9908 permil - R(13C) CO3-2 1.11366e-002 -3.8995 permil - R(14C) CO3-2 1.43179e-013 12.176 pmc - R(18O) Calcite 2.05263e-003 23.656 permil - R(13C) Calcite 1.11747e-002 -0.49222 permil - R(14C) Calcite 1.44161e-013 12.26 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2577e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7867e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.503e-005 6.484e-005 - [14C] 8.361e-016 8.337e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.244 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.770e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.462 -124.462 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.866e-040 - H2 2.433e-040 2.437e-040 -39.614 -39.613 0.001 (0) -O(0) 1.401e-013 - O2 6.979e-014 6.991e-014 -13.156 -13.155 0.001 (0) - O[18O] 2.785e-016 2.790e-016 -15.555 -15.554 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.419 -126.418 0.001 (0) -[13C](4) 6.503e-005 - H[13C]O3- 5.246e-005 4.799e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.578e-008 4.586e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.120e-008 2.185e-008 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.313 -137.312 0.001 (0) -[14C](4) 8.361e-016 - H[14C]O3- 6.754e-016 6.179e-016 -15.170 -15.209 -0.039 (0) - [14C]O2 1.405e-016 1.408e-016 -15.852 -15.852 0.001 (0) - CaH[14C]O3+ 1.426e-017 1.308e-017 -16.846 -16.883 -0.037 (0) - H[14C][18O]O2- 1.348e-018 1.233e-018 -17.870 -17.909 -0.039 (0) - H[14C]O[18O]O- 1.348e-018 1.233e-018 -17.870 -17.909 -0.039 (0) - H[14C]O2[18O]- 1.348e-018 1.233e-018 -17.870 -17.909 -0.039 (0) - Ca[14C]O3 7.818e-019 7.831e-019 -18.107 -18.106 0.001 (0) - [14C]O[18O] 5.844e-019 5.853e-019 -18.233 -18.233 0.001 (0) - [14C]O3-2 4.011e-019 2.810e-019 -18.397 -18.551 -0.155 (0) - CaH[14C]O2[18O]+ 2.846e-020 2.610e-020 -19.546 -19.583 -0.037 (0) - CaH[14C][18O]O2+ 2.846e-020 2.610e-020 -19.546 -19.583 -0.037 (0) - CaH[14C]O[18O]O+ 2.846e-020 2.610e-020 -19.546 -19.583 -0.037 (0) - Ca[14C]O2[18O] 4.680e-021 4.688e-021 -20.330 -20.329 0.001 (0) - H[14C]O[18O]2- 2.689e-021 2.460e-021 -20.570 -20.609 -0.039 (0) - H[14C][18O]2O- 2.689e-021 2.460e-021 -20.570 -20.609 -0.039 (0) - H[14C][18O]O[18O]- 2.689e-021 2.460e-021 -20.570 -20.609 -0.039 (0) - [14C]O2[18O]-2 2.401e-021 1.682e-021 -20.620 -20.774 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.791e-016 - O[18O] 2.785e-016 2.790e-016 -15.555 -15.554 0.001 (0) - [18O]2 2.778e-019 2.783e-019 -18.556 -18.556 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.56 -126.42 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.75 -21.25 -1.50 [14C][18O]2 - [14C]H4(g) -134.45 -137.31 -2.86 [14C]H4 - [14C]O2(g) -14.38 -15.85 -1.47 [14C]O2 - [14C]O[18O](g) -16.76 -18.55 -1.79 [14C]O[18O] - [18O]2(g) -16.27 -18.56 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.91 -12.76 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.06 -7.36 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.85 -4.66 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.75 -10.06 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.60 -124.46 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.46 -39.61 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.26 -13.16 -2.89 O2 - O[18O](g) -12.96 -15.86 -2.89 O[18O] - - -Reaction step 51. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 51 2.5500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.31e-002 - Calcite 2.27e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.40e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.86e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.96e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.53e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.56e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 3.20e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.19e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.21e-015 1.43e-017 1.39e-013 - Ca[14C]O2[18O](s) 1.98e-017 8.83e-020 8.57e-016 - Ca[14C]O[18O]2(s) 4.06e-020 1.81e-022 1.76e-018 - Ca[14C][18O]3(s) 2.78e-023 1.24e-025 1.20e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9891 permil - R(13C) 1.11366e-002 -3.899 permil - R(14C) 1.40692e-013 11.965 pmc - R(18O) H2O(l) 1.99519e-003 -4.9907 permil - R(18O) OH- 1.92123e-003 -41.878 permil - R(18O) H3O+ 2.04133e-003 18.017 permil - R(18O) O2(aq) 1.99519e-003 -4.9907 permil - R(13C) CO2(aq) 1.10569e-002 -11.028 permil - R(14C) CO2(aq) 1.38684e-013 11.794 pmc - R(18O) CO2(aq) 2.07916e-003 36.883 permil - R(18O) HCO3- 1.99519e-003 -4.9907 permil - R(13C) HCO3- 1.11531e-002 -2.4237 permil - R(14C) HCO3- 1.41107e-013 12 pmc - R(18O) CO3-2 1.99519e-003 -4.9907 permil - R(13C) CO3-2 1.11371e-002 -3.8554 permil - R(14C) CO3-2 1.40703e-013 11.966 pmc - R(18O) Calcite 2.05263e-003 23.656 permil - R(13C) Calcite 1.11752e-002 -0.44789 permil - R(14C) Calcite 1.41667e-013 12.048 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2171e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.746e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.504e-005 6.485e-005 - [14C] 8.216e-016 8.192e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.246 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.777e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.484 -124.483 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.807e-040 - H2 2.403e-040 2.407e-040 -39.619 -39.618 0.001 (0) -O(0) 1.436e-013 - O2 7.152e-014 7.164e-014 -13.146 -13.145 0.001 (0) - O[18O] 2.854e-016 2.859e-016 -15.545 -15.544 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.440 -126.439 0.001 (0) -[13C](4) 6.504e-005 - H[13C]O3- 5.246e-005 4.799e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.579e-008 4.586e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.120e-008 2.186e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.342 -137.341 0.001 (0) -[14C](4) 8.216e-016 - H[14C]O3- 6.637e-016 6.072e-016 -15.178 -15.217 -0.039 (0) - [14C]O2 1.381e-016 1.383e-016 -15.860 -15.859 0.001 (0) - CaH[14C]O3+ 1.402e-017 1.286e-017 -16.853 -16.891 -0.037 (0) - H[14C][18O]O2- 1.324e-018 1.211e-018 -17.878 -17.917 -0.039 (0) - H[14C]O[18O]O- 1.324e-018 1.211e-018 -17.878 -17.917 -0.039 (0) - H[14C]O2[18O]- 1.324e-018 1.211e-018 -17.878 -17.917 -0.039 (0) - Ca[14C]O3 7.683e-019 7.696e-019 -18.114 -18.114 0.001 (0) - [14C]O[18O] 5.743e-019 5.752e-019 -18.241 -18.240 0.001 (0) - [14C]O3-2 3.941e-019 2.761e-019 -18.404 -18.559 -0.155 (0) - CaH[14C]O2[18O]+ 2.796e-020 2.565e-020 -19.553 -19.591 -0.037 (0) - CaH[14C][18O]O2+ 2.796e-020 2.565e-020 -19.553 -19.591 -0.037 (0) - CaH[14C]O[18O]O+ 2.796e-020 2.565e-020 -19.553 -19.591 -0.037 (0) - Ca[14C]O2[18O] 4.599e-021 4.606e-021 -20.337 -20.337 0.001 (0) - H[14C][18O]2O- 2.642e-021 2.417e-021 -20.578 -20.617 -0.039 (0) - H[14C][18O]O[18O]- 2.642e-021 2.417e-021 -20.578 -20.617 -0.039 (0) - H[14C]O[18O]2- 2.642e-021 2.417e-021 -20.578 -20.617 -0.039 (0) - [14C]O2[18O]-2 2.359e-021 1.653e-021 -20.627 -20.782 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.860e-016 - O[18O] 2.854e-016 2.859e-016 -15.545 -15.544 0.001 (0) - [18O]2 2.847e-019 2.852e-019 -18.546 -18.545 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.58 -126.44 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.76 -21.26 -1.50 [14C][18O]2 - [14C]H4(g) -134.48 -137.34 -2.86 [14C]H4 - [14C]O2(g) -14.39 -15.86 -1.47 [14C]O2 - [14C]O[18O](g) -16.77 -18.56 -1.79 [14C]O[18O] - [18O]2(g) -16.25 -18.54 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.92 -12.76 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.07 -7.36 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.86 -4.66 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.75 -10.06 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.62 -124.48 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.47 -39.62 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.25 -13.14 -2.89 O2 - O[18O](g) -12.95 -15.84 -2.89 O[18O] - - -Reaction step 52. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 52 2.6000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.36e-002 - Calcite 2.32e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.43e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.93e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.00e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.59e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.59e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 3.27e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.24e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.22e-015 1.38e-017 1.37e-013 - Ca[14C]O2[18O](s) 1.99e-017 8.53e-020 8.43e-016 - Ca[14C]O[18O]2(s) 4.08e-020 1.75e-022 1.73e-018 - Ca[14C][18O]3(s) 2.79e-023 1.20e-025 1.18e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.989 permil - R(13C) 1.11371e-002 -3.8563 permil - R(14C) 1.38299e-013 11.761 pmc - R(18O) H2O(l) 1.99519e-003 -4.9905 permil - R(18O) OH- 1.92123e-003 -41.878 permil - R(18O) H3O+ 2.04133e-003 18.017 permil - R(18O) O2(aq) 1.99519e-003 -4.9905 permil - R(13C) CO2(aq) 1.10574e-002 -10.985 permil - R(14C) CO2(aq) 1.36326e-013 11.593 pmc - R(18O) CO2(aq) 2.07916e-003 36.883 permil - R(18O) HCO3- 1.99519e-003 -4.9905 permil - R(13C) HCO3- 1.11536e-002 -2.381 permil - R(14C) HCO3- 1.38708e-013 11.796 pmc - R(18O) CO3-2 1.99519e-003 -4.9905 permil - R(13C) CO3-2 1.11376e-002 -3.8127 permil - R(14C) CO3-2 1.38310e-013 11.762 pmc - R(18O) Calcite 2.05263e-003 23.656 permil - R(13C) Calcite 1.11757e-002 -0.40507 permil - R(14C) Calcite 1.39258e-013 11.843 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2562e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6303e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.504e-005 6.485e-005 - [14C] 8.077e-016 8.053e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.254 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.796e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.543 -124.542 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.645e-040 - H2 2.323e-040 2.326e-040 -39.634 -39.633 0.001 (0) -O(0) 1.538e-013 - O2 7.659e-014 7.672e-014 -13.116 -13.115 0.001 (0) - O[18O] 3.056e-016 3.061e-016 -15.515 -15.514 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.499 -126.499 0.001 (0) -[13C](4) 6.504e-005 - H[13C]O3- 5.246e-005 4.800e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.579e-008 4.586e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.120e-008 2.186e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.409 -137.408 0.001 (0) -[14C](4) 8.077e-016 - H[14C]O3- 6.524e-016 5.969e-016 -15.185 -15.224 -0.039 (0) - [14C]O2 1.358e-016 1.360e-016 -15.867 -15.867 0.001 (0) - CaH[14C]O3+ 1.378e-017 1.264e-017 -16.861 -16.898 -0.037 (0) - H[14C][18O]O2- 1.302e-018 1.191e-018 -17.885 -17.924 -0.039 (0) - H[14C]O[18O]O- 1.302e-018 1.191e-018 -17.885 -17.924 -0.039 (0) - H[14C]O2[18O]- 1.302e-018 1.191e-018 -17.885 -17.924 -0.039 (0) - Ca[14C]O3 7.553e-019 7.565e-019 -18.122 -18.121 0.001 (0) - [14C]O[18O] 5.645e-019 5.654e-019 -18.248 -18.248 0.001 (0) - [14C]O3-2 3.874e-019 2.714e-019 -18.412 -18.566 -0.155 (0) - CaH[14C]O2[18O]+ 2.749e-020 2.522e-020 -19.561 -19.598 -0.037 (0) - CaH[14C][18O]O2+ 2.749e-020 2.522e-020 -19.561 -19.598 -0.037 (0) - CaH[14C]O[18O]O+ 2.749e-020 2.522e-020 -19.561 -19.598 -0.037 (0) - Ca[14C]O2[18O] 4.521e-021 4.528e-021 -20.345 -20.344 0.001 (0) - H[14C][18O]O[18O]- 2.597e-021 2.376e-021 -20.586 -20.624 -0.039 (0) - H[14C]O[18O]2- 2.597e-021 2.376e-021 -20.586 -20.624 -0.039 (0) - H[14C][18O]2O- 2.597e-021 2.376e-021 -20.586 -20.624 -0.039 (0) - [14C]O2[18O]-2 2.319e-021 1.625e-021 -20.635 -20.789 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 3.062e-016 - O[18O] 3.056e-016 3.061e-016 -15.515 -15.514 0.001 (0) - [18O]2 3.049e-019 3.054e-019 -18.516 -18.515 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.64 -126.50 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.76 -21.27 -1.50 [14C][18O]2 - [14C]H4(g) -134.55 -137.41 -2.86 [14C]H4 - [14C]O2(g) -14.40 -15.87 -1.47 [14C]O2 - [14C]O[18O](g) -16.78 -18.57 -1.79 [14C]O[18O] - [18O]2(g) -16.22 -18.52 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.93 -12.77 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.07 -7.37 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.86 -4.67 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.76 -10.07 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.68 -124.54 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.48 -39.63 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.22 -13.12 -2.89 O2 - O[18O](g) -12.92 -15.82 -2.89 O[18O] - - -Reaction step 53. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 53 2.6500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.41e-002 - Calcite 2.36e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.46e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.99e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.04e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.64e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.63e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 3.34e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.29e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.24e-015 1.34e-017 1.35e-013 - Ca[14C]O2[18O](s) 1.99e-017 8.24e-020 8.29e-016 - Ca[14C]O[18O]2(s) 4.09e-020 1.69e-022 1.70e-018 - Ca[14C][18O]3(s) 2.80e-023 1.16e-025 1.16e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9889 permil - R(13C) 1.11375e-002 -3.8151 permil - R(14C) 1.35987e-013 11.565 pmc - R(18O) H2O(l) 1.99519e-003 -4.9904 permil - R(18O) OH- 1.92123e-003 -41.878 permil - R(18O) H3O+ 2.04133e-003 18.018 permil - R(18O) O2(aq) 1.99519e-003 -4.9904 permil - R(13C) CO2(aq) 1.10578e-002 -10.944 permil - R(14C) CO2(aq) 1.34046e-013 11.4 pmc - R(18O) CO2(aq) 2.07916e-003 36.884 permil - R(18O) HCO3- 1.99519e-003 -4.9904 permil - R(13C) HCO3- 1.11540e-002 -2.3397 permil - R(14C) HCO3- 1.36389e-013 11.599 pmc - R(18O) CO3-2 1.99519e-003 -4.9904 permil - R(13C) CO3-2 1.11380e-002 -3.7714 permil - R(14C) CO3-2 1.35998e-013 11.566 pmc - R(18O) Calcite 2.05263e-003 23.656 permil - R(13C) Calcite 1.11761e-002 -0.36369 permil - R(14C) Calcite 1.36930e-013 11.645 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2775e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.648e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.504e-005 6.485e-005 - [14C] 7.942e-016 7.918e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.213 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.790e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.213 -124.212 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.617e-040 - H2 2.808e-040 2.813e-040 -39.552 -39.551 0.001 (0) -O(0) 1.052e-013 - O2 5.238e-014 5.247e-014 -13.281 -13.280 0.001 (0) - O[18O] 2.090e-016 2.094e-016 -15.680 -15.679 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.169 -126.169 0.001 (0) -[13C](4) 6.504e-005 - H[13C]O3- 5.246e-005 4.800e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.579e-008 4.586e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.120e-008 2.186e-008 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.086 -137.085 0.001 (0) -[14C](4) 7.942e-016 - H[14C]O3- 6.415e-016 5.869e-016 -15.193 -15.231 -0.039 (0) - [14C]O2 1.335e-016 1.337e-016 -15.875 -15.874 0.001 (0) - CaH[14C]O3+ 1.355e-017 1.243e-017 -16.868 -16.906 -0.037 (0) - H[14C][18O]O2- 1.280e-018 1.171e-018 -17.893 -17.931 -0.039 (0) - H[14C]O[18O]O- 1.280e-018 1.171e-018 -17.893 -17.931 -0.039 (0) - H[14C]O2[18O]- 1.280e-018 1.171e-018 -17.893 -17.931 -0.039 (0) - Ca[14C]O3 7.426e-019 7.439e-019 -18.129 -18.129 0.001 (0) - [14C]O[18O] 5.551e-019 5.560e-019 -18.256 -18.255 0.001 (0) - [14C]O3-2 3.810e-019 2.669e-019 -18.419 -18.574 -0.155 (0) - CaH[14C]O2[18O]+ 2.703e-020 2.479e-020 -19.568 -19.606 -0.037 (0) - CaH[14C][18O]O2+ 2.703e-020 2.479e-020 -19.568 -19.606 -0.037 (0) - CaH[14C]O[18O]O+ 2.703e-020 2.479e-020 -19.568 -19.606 -0.037 (0) - Ca[14C]O2[18O] 4.445e-021 4.452e-021 -20.352 -20.351 0.001 (0) - H[14C]O[18O]2- 2.554e-021 2.336e-021 -20.593 -20.631 -0.039 (0) - H[14C][18O]2O- 2.554e-021 2.336e-021 -20.593 -20.631 -0.039 (0) - H[14C][18O]O[18O]- 2.554e-021 2.336e-021 -20.593 -20.631 -0.039 (0) - [14C]O2[18O]-2 2.280e-021 1.597e-021 -20.642 -20.797 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.095e-016 - O[18O] 2.090e-016 2.094e-016 -15.680 -15.679 0.001 (0) - [18O]2 2.085e-019 2.089e-019 -18.681 -18.680 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.31 -126.17 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.77 -21.27 -1.50 [14C][18O]2 - [14C]H4(g) -134.23 -137.09 -2.86 [14C]H4 - [14C]O2(g) -14.41 -15.87 -1.47 [14C]O2 - [14C]O[18O](g) -16.79 -18.57 -1.79 [14C]O[18O] - [18O]2(g) -16.39 -18.68 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.93 -12.78 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.08 -7.38 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.87 -4.68 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.77 -10.08 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.35 -124.21 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.40 -39.55 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.39 -13.28 -2.89 O2 - O[18O](g) -13.09 -15.98 -2.89 O[18O] - - -Reaction step 54. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 54 2.7000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.46e-002 - Calcite 2.41e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.49e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.05e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.09e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.70e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.66e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 3.41e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.33e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.25e-015 1.29e-017 1.32e-013 - Ca[14C]O2[18O](s) 2.00e-017 7.97e-020 8.15e-016 - Ca[14C]O[18O]2(s) 4.11e-020 1.64e-022 1.67e-018 - Ca[14C][18O]3(s) 2.81e-023 1.12e-025 1.14e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9887 permil - R(13C) 1.11380e-002 -3.7752 permil - R(14C) 1.33751e-013 11.374 pmc - R(18O) H2O(l) 1.99519e-003 -4.9903 permil - R(18O) OH- 1.92123e-003 -41.878 permil - R(18O) H3O+ 2.04133e-003 18.018 permil - R(18O) O2(aq) 1.99519e-003 -4.9903 permil - R(13C) CO2(aq) 1.10583e-002 -10.905 permil - R(14C) CO2(aq) 1.31842e-013 11.212 pmc - R(18O) CO2(aq) 2.07916e-003 36.884 permil - R(18O) HCO3- 1.99519e-003 -4.9903 permil - R(13C) HCO3- 1.11545e-002 -2.2998 permil - R(14C) HCO3- 1.34146e-013 11.408 pmc - R(18O) CO3-2 1.99519e-003 -4.9903 permil - R(13C) CO3-2 1.11385e-002 -3.7315 permil - R(14C) CO3-2 1.33761e-013 11.375 pmc - R(18O) Calcite 2.05264e-003 23.656 permil - R(13C) Calcite 1.11766e-002 -0.32366 permil - R(14C) Calcite 1.34678e-013 11.453 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2482e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6832e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.505e-005 6.486e-005 - [14C] 7.811e-016 7.788e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.244 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.795e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.462 -124.461 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.868e-040 - H2 2.434e-040 2.438e-040 -39.614 -39.613 0.001 (0) -O(0) 1.400e-013 - O2 6.974e-014 6.986e-014 -13.157 -13.156 0.001 (0) - O[18O] 2.783e-016 2.788e-016 -15.555 -15.555 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.418 -126.417 0.001 (0) -[13C](4) 6.505e-005 - H[13C]O3- 5.247e-005 4.800e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.579e-008 4.587e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.120e-008 2.186e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.342 -137.341 0.001 (0) -[14C](4) 7.811e-016 - H[14C]O3- 6.310e-016 5.772e-016 -15.200 -15.239 -0.039 (0) - [14C]O2 1.313e-016 1.315e-016 -15.882 -15.881 0.001 (0) - CaH[14C]O3+ 1.332e-017 1.222e-017 -16.875 -16.913 -0.037 (0) - H[14C][18O]O2- 1.259e-018 1.152e-018 -17.900 -17.939 -0.039 (0) - H[14C]O[18O]O- 1.259e-018 1.152e-018 -17.900 -17.939 -0.039 (0) - H[14C]O2[18O]- 1.259e-018 1.152e-018 -17.900 -17.939 -0.039 (0) - Ca[14C]O3 7.304e-019 7.316e-019 -18.136 -18.136 0.001 (0) - [14C]O[18O] 5.459e-019 5.468e-019 -18.263 -18.262 0.001 (0) - [14C]O3-2 3.747e-019 2.625e-019 -18.426 -18.581 -0.155 (0) - CaH[14C]O2[18O]+ 2.658e-020 2.439e-020 -19.575 -19.613 -0.037 (0) - CaH[14C][18O]O2+ 2.658e-020 2.439e-020 -19.575 -19.613 -0.037 (0) - CaH[14C]O[18O]O+ 2.658e-020 2.439e-020 -19.575 -19.613 -0.037 (0) - Ca[14C]O2[18O] 4.372e-021 4.379e-021 -20.359 -20.359 0.001 (0) - H[14C][18O]2O- 2.512e-021 2.298e-021 -20.600 -20.639 -0.039 (0) - H[14C][18O]O[18O]- 2.512e-021 2.298e-021 -20.600 -20.639 -0.039 (0) - H[14C]O[18O]2- 2.512e-021 2.298e-021 -20.600 -20.639 -0.039 (0) - [14C]O2[18O]-2 2.243e-021 1.571e-021 -20.649 -20.804 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.789e-016 - O[18O] 2.783e-016 2.788e-016 -15.555 -15.555 0.001 (0) - [18O]2 2.776e-019 2.781e-019 -18.557 -18.556 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.56 -126.42 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.78 -21.28 -1.50 [14C][18O]2 - [14C]H4(g) -134.48 -137.34 -2.86 [14C]H4 - [14C]O2(g) -14.41 -15.88 -1.47 [14C]O2 - [14C]O[18O](g) -16.79 -18.58 -1.79 [14C]O[18O] - [18O]2(g) -16.27 -18.56 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.94 -12.79 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.09 -7.39 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.88 -4.69 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.78 -10.09 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.60 -124.46 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.46 -39.61 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.26 -13.16 -2.89 O2 - O[18O](g) -12.96 -15.86 -2.89 O[18O] - - -Reaction step 55. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 55 2.7500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.51e-002 - Calcite 2.46e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.52e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.11e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.13e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.75e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.70e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 3.48e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.38e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.26e-015 1.25e-017 1.30e-013 - Ca[14C]O2[18O](s) 2.01e-017 7.71e-020 8.02e-016 - Ca[14C]O[18O]2(s) 4.12e-020 1.58e-022 1.65e-018 - Ca[14C][18O]3(s) 2.82e-023 1.08e-025 1.13e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9886 permil - R(13C) 1.11384e-002 -3.7366 permil - R(14C) 1.31587e-013 11.19 pmc - R(18O) H2O(l) 1.99519e-003 -4.9901 permil - R(18O) OH- 1.92123e-003 -41.877 permil - R(18O) H3O+ 2.04133e-003 18.018 permil - R(18O) O2(aq) 1.99519e-003 -4.9901 permil - R(13C) CO2(aq) 1.10587e-002 -10.866 permil - R(14C) CO2(aq) 1.29709e-013 11.031 pmc - R(18O) CO2(aq) 2.07916e-003 36.884 permil - R(18O) HCO3- 1.99519e-003 -4.9901 permil - R(13C) HCO3- 1.11549e-002 -2.2611 permil - R(14C) HCO3- 1.31975e-013 11.223 pmc - R(18O) CO3-2 1.99519e-003 -4.9901 permil - R(13C) CO3-2 1.11389e-002 -3.6929 permil - R(14C) CO3-2 1.31597e-013 11.191 pmc - R(18O) Calcite 2.05264e-003 23.656 permil - R(13C) Calcite 1.11770e-002 -0.28493 permil - R(14C) Calcite 1.32499e-013 11.268 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2362e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.7724e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6489e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.505e-005 6.486e-005 - [14C] 7.685e-016 7.662e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.214 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.797e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.225 -124.224 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.580e-040 - H2 2.790e-040 2.794e-040 -39.554 -39.554 0.001 (0) -O(0) 1.066e-013 - O2 5.308e-014 5.317e-014 -13.275 -13.274 0.001 (0) - O[18O] 2.118e-016 2.122e-016 -15.674 -15.673 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.181 -126.180 0.001 (0) -[13C](4) 6.505e-005 - H[13C]O3- 5.247e-005 4.800e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.579e-008 4.587e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.120e-008 2.186e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.112 -137.111 0.001 (0) -[14C](4) 7.685e-016 - H[14C]O3- 6.208e-016 5.679e-016 -15.207 -15.246 -0.039 (0) - [14C]O2 1.292e-016 1.294e-016 -15.889 -15.888 0.001 (0) - CaH[14C]O3+ 1.311e-017 1.202e-017 -16.882 -16.920 -0.037 (0) - H[14C][18O]O2- 1.239e-018 1.133e-018 -17.907 -17.946 -0.039 (0) - H[14C]O[18O]O- 1.239e-018 1.133e-018 -17.907 -17.946 -0.039 (0) - H[14C]O2[18O]- 1.239e-018 1.133e-018 -17.907 -17.946 -0.039 (0) - Ca[14C]O3 7.186e-019 7.198e-019 -18.144 -18.143 0.001 (0) - [14C]O[18O] 5.371e-019 5.380e-019 -18.270 -18.269 0.001 (0) - [14C]O3-2 3.686e-019 2.582e-019 -18.433 -18.588 -0.155 (0) - CaH[14C]O2[18O]+ 2.615e-020 2.399e-020 -19.582 -19.620 -0.037 (0) - CaH[14C][18O]O2+ 2.615e-020 2.399e-020 -19.582 -19.620 -0.037 (0) - CaH[14C]O[18O]O+ 2.615e-020 2.399e-020 -19.582 -19.620 -0.037 (0) - Ca[14C]O2[18O] 4.301e-021 4.308e-021 -20.366 -20.366 0.001 (0) - H[14C][18O]O[18O]- 2.471e-021 2.261e-021 -20.607 -20.646 -0.039 (0) - H[14C]O[18O]2- 2.471e-021 2.261e-021 -20.607 -20.646 -0.039 (0) - H[14C][18O]2O- 2.471e-021 2.261e-021 -20.607 -20.646 -0.039 (0) - [14C]O2[18O]-2 2.206e-021 1.546e-021 -20.656 -20.811 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.122e-016 - O[18O] 2.118e-016 2.122e-016 -15.674 -15.673 0.001 (0) - [18O]2 2.113e-019 2.117e-019 -18.675 -18.674 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.32 -126.18 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.78 -21.29 -1.50 [14C][18O]2 - [14C]H4(g) -134.25 -137.11 -2.86 [14C]H4 - [14C]O2(g) -14.42 -15.89 -1.47 [14C]O2 - [14C]O[18O](g) -16.80 -18.59 -1.79 [14C]O[18O] - [18O]2(g) -16.38 -18.67 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.95 -12.79 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.10 -7.39 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.89 -4.69 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.78 -10.09 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.36 -124.22 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.40 -39.55 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.38 -13.27 -2.89 O2 - O[18O](g) -13.08 -15.97 -2.89 O[18O] - - -Reaction step 56. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 56 2.8000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.56e-002 - Calcite 2.51e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.55e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.17e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.17e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.81e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.73e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 3.55e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.43e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.28e-015 1.21e-017 1.28e-013 - Ca[14C]O2[18O](s) 2.02e-017 7.47e-020 7.89e-016 - Ca[14C]O[18O]2(s) 4.14e-020 1.53e-022 1.62e-018 - Ca[14C][18O]3(s) 2.83e-023 1.05e-025 1.11e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9885 permil - R(13C) 1.11388e-002 -3.6992 permil - R(14C) 1.29492e-013 11.012 pmc - R(18O) H2O(l) 1.99519e-003 -4.99 permil - R(18O) OH- 1.92123e-003 -41.877 permil - R(18O) H3O+ 2.04133e-003 18.018 permil - R(18O) O2(aq) 1.99519e-003 -4.99 permil - R(13C) CO2(aq) 1.10591e-002 -10.829 permil - R(14C) CO2(aq) 1.27644e-013 10.855 pmc - R(18O) CO2(aq) 2.07916e-003 36.884 permil - R(18O) HCO3- 1.99519e-003 -4.99 permil - R(13C) HCO3- 1.11553e-002 -2.2237 permil - R(14C) HCO3- 1.29874e-013 11.045 pmc - R(18O) CO3-2 1.99519e-003 -4.99 permil - R(13C) CO3-2 1.11393e-002 -3.6556 permil - R(14C) CO3-2 1.29502e-013 11.013 pmc - R(18O) Calcite 2.05264e-003 23.656 permil - R(13C) Calcite 1.11774e-002 -0.24743 permil - R(14C) Calcite 1.30389e-013 11.089 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2716e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.4409e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7242e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.505e-005 6.486e-005 - [14C] 7.562e-016 7.540e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.204 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.810e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.142 -124.142 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.851e-040 - H2 2.925e-040 2.930e-040 -39.534 -39.533 0.001 (0) -O(0) 9.694e-014 - O2 4.828e-014 4.836e-014 -13.316 -13.316 0.001 (0) - O[18O] 1.926e-016 1.930e-016 -15.715 -15.715 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.099 -126.098 0.001 (0) -[13C](4) 6.505e-005 - H[13C]O3- 5.247e-005 4.800e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.579e-008 4.587e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.120e-008 2.186e-008 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.036 -137.036 0.001 (0) -[14C](4) 7.562e-016 - H[14C]O3- 6.109e-016 5.589e-016 -15.214 -15.253 -0.039 (0) - [14C]O2 1.271e-016 1.273e-016 -15.896 -15.895 0.001 (0) - CaH[14C]O3+ 1.290e-017 1.183e-017 -16.889 -16.927 -0.037 (0) - H[14C][18O]O2- 1.219e-018 1.115e-018 -17.914 -17.953 -0.039 (0) - H[14C]O[18O]O- 1.219e-018 1.115e-018 -17.914 -17.953 -0.039 (0) - H[14C]O2[18O]- 1.219e-018 1.115e-018 -17.914 -17.953 -0.039 (0) - Ca[14C]O3 7.072e-019 7.083e-019 -18.150 -18.150 0.001 (0) - [14C]O[18O] 5.286e-019 5.294e-019 -18.277 -18.276 0.001 (0) - [14C]O3-2 3.628e-019 2.541e-019 -18.440 -18.595 -0.155 (0) - CaH[14C]O2[18O]+ 2.574e-020 2.361e-020 -19.589 -19.627 -0.037 (0) - CaH[14C][18O]O2+ 2.574e-020 2.361e-020 -19.589 -19.627 -0.037 (0) - CaH[14C]O[18O]O+ 2.574e-020 2.361e-020 -19.589 -19.627 -0.037 (0) - Ca[14C]O2[18O] 4.233e-021 4.240e-021 -20.373 -20.373 0.001 (0) - H[14C]O[18O]2- 2.432e-021 2.225e-021 -20.614 -20.653 -0.039 (0) - H[14C][18O]2O- 2.432e-021 2.225e-021 -20.614 -20.653 -0.039 (0) - H[14C][18O]O[18O]- 2.432e-021 2.225e-021 -20.614 -20.653 -0.039 (0) - [14C]O2[18O]-2 2.171e-021 1.521e-021 -20.663 -20.818 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.930e-016 - O[18O] 1.926e-016 1.930e-016 -15.715 -15.715 0.001 (0) - [18O]2 1.922e-019 1.925e-019 -18.716 -18.716 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.24 -126.10 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.79 -21.30 -1.50 [14C][18O]2 - [14C]H4(g) -134.18 -137.04 -2.86 [14C]H4 - [14C]O2(g) -14.43 -15.90 -1.47 [14C]O2 - [14C]O[18O](g) -16.81 -18.60 -1.79 [14C]O[18O] - [18O]2(g) -16.43 -18.72 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.96 -12.80 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.10 -7.40 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.89 -4.70 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.79 -10.10 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.28 -124.14 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.38 -39.53 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.42 -13.32 -2.89 O2 - O[18O](g) -13.12 -16.02 -2.89 O[18O] - - -Reaction step 57. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 57 2.8500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.61e-002 - Calcite 2.56e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.58e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.24e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.21e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.86e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.76e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 3.62e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.48e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.29e-015 1.17e-017 1.26e-013 - Ca[14C]O2[18O](s) 2.02e-017 7.23e-020 7.77e-016 - Ca[14C]O[18O]2(s) 4.15e-020 1.48e-022 1.59e-018 - Ca[14C][18O]3(s) 2.84e-023 1.02e-025 1.09e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9883 permil - R(13C) 1.11392e-002 -3.663 permil - R(14C) 1.27462e-013 10.84 pmc - R(18O) H2O(l) 1.99519e-003 -4.9898 permil - R(18O) OH- 1.92123e-003 -41.877 permil - R(18O) H3O+ 2.04133e-003 18.018 permil - R(18O) O2(aq) 1.99519e-003 -4.9898 permil - R(13C) CO2(aq) 1.10595e-002 -10.793 permil - R(14C) CO2(aq) 1.25643e-013 10.685 pmc - R(18O) CO2(aq) 2.07916e-003 36.884 permil - R(18O) HCO3- 1.99519e-003 -4.9898 permil - R(13C) HCO3- 1.11557e-002 -2.1874 permil - R(14C) HCO3- 1.27839e-013 10.872 pmc - R(18O) CO3-2 1.99519e-003 -4.9898 permil - R(13C) CO3-2 1.11397e-002 -3.6194 permil - R(14C) CO3-2 1.27472e-013 10.841 pmc - R(18O) Calcite 2.05264e-003 23.657 permil - R(13C) Calcite 1.11778e-002 -0.2111 permil - R(14C) Calcite 1.28346e-013 10.915 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.258e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7939e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.505e-005 6.486e-005 - [14C] 7.444e-016 7.422e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.197 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.793e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.087 -124.086 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.039e-040 - H2 3.019e-040 3.024e-040 -39.520 -39.519 0.001 (0) -O(0) 9.099e-014 - O2 4.531e-014 4.539e-014 -13.344 -13.343 0.001 (0) - O[18O] 1.808e-016 1.811e-016 -15.743 -15.742 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.043 -126.043 0.001 (0) -[13C](4) 6.505e-005 - H[13C]O3- 5.247e-005 4.800e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.580e-008 4.587e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.120e-008 2.186e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.988 -136.987 0.001 (0) -[14C](4) 7.444e-016 - H[14C]O3- 6.013e-016 5.501e-016 -15.221 -15.260 -0.039 (0) - [14C]O2 1.251e-016 1.253e-016 -15.903 -15.902 0.001 (0) - CaH[14C]O3+ 1.270e-017 1.165e-017 -16.896 -16.934 -0.037 (0) - H[14C][18O]O2- 1.200e-018 1.098e-018 -17.921 -17.960 -0.039 (0) - H[14C]O[18O]O- 1.200e-018 1.098e-018 -17.921 -17.960 -0.039 (0) - H[14C]O2[18O]- 1.200e-018 1.098e-018 -17.921 -17.960 -0.039 (0) - Ca[14C]O3 6.961e-019 6.972e-019 -18.157 -18.157 0.001 (0) - [14C]O[18O] 5.203e-019 5.211e-019 -18.284 -18.283 0.001 (0) - [14C]O3-2 3.571e-019 2.501e-019 -18.447 -18.602 -0.155 (0) - CaH[14C]O2[18O]+ 2.533e-020 2.324e-020 -19.596 -19.634 -0.037 (0) - CaH[14C][18O]O2+ 2.533e-020 2.324e-020 -19.596 -19.634 -0.037 (0) - CaH[14C]O[18O]O+ 2.533e-020 2.324e-020 -19.596 -19.634 -0.037 (0) - Ca[14C]O2[18O] 4.166e-021 4.173e-021 -20.380 -20.380 0.001 (0) - H[14C][18O]2O- 2.394e-021 2.190e-021 -20.621 -20.660 -0.039 (0) - H[14C][18O]O[18O]- 2.394e-021 2.190e-021 -20.621 -20.660 -0.039 (0) - H[14C]O[18O]2- 2.394e-021 2.190e-021 -20.621 -20.660 -0.039 (0) - [14C]O2[18O]-2 2.137e-021 1.497e-021 -20.670 -20.825 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.812e-016 - O[18O] 1.808e-016 1.811e-016 -15.743 -15.742 0.001 (0) - [18O]2 1.804e-019 1.807e-019 -18.744 -18.743 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.18 -126.04 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.80 -21.30 -1.50 [14C][18O]2 - [14C]H4(g) -134.13 -136.99 -2.86 [14C]H4 - [14C]O2(g) -14.43 -15.90 -1.47 [14C]O2 - [14C]O[18O](g) -16.81 -18.60 -1.79 [14C]O[18O] - [18O]2(g) -16.45 -18.74 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.96 -12.81 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.11 -7.41 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.90 -4.71 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.80 -10.11 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.23 -124.09 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.37 -39.52 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.45 -13.34 -2.89 O2 - O[18O](g) -13.15 -16.04 -2.89 O[18O] - - -Reaction step 58. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 58 2.9000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.66e-002 - Calcite 2.61e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.61e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.30e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.26e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.92e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.80e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 3.69e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.52e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.30e-015 1.14e-017 1.24e-013 - Ca[14C]O2[18O](s) 2.03e-017 7.01e-020 7.65e-016 - Ca[14C]O[18O]2(s) 4.17e-020 1.44e-022 1.57e-018 - Ca[14C][18O]3(s) 2.85e-023 9.84e-026 1.07e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9882 permil - R(13C) 1.11396e-002 -3.628 permil - R(14C) 1.25496e-013 10.672 pmc - R(18O) H2O(l) 1.99519e-003 -4.9897 permil - R(18O) OH- 1.92123e-003 -41.877 permil - R(18O) H3O+ 2.04133e-003 18.018 permil - R(18O) O2(aq) 1.99519e-003 -4.9897 permil - R(13C) CO2(aq) 1.10599e-002 -10.759 permil - R(14C) CO2(aq) 1.23704e-013 10.52 pmc - R(18O) CO2(aq) 2.07916e-003 36.884 permil - R(18O) HCO3- 1.99519e-003 -4.9897 permil - R(13C) HCO3- 1.11561e-002 -2.1523 permil - R(14C) HCO3- 1.25866e-013 10.704 pmc - R(18O) CO3-2 1.99519e-003 -4.9897 permil - R(13C) CO3-2 1.11401e-002 -3.5843 permil - R(14C) CO3-2 1.25505e-013 10.673 pmc - R(18O) Calcite 2.05264e-003 23.657 permil - R(13C) Calcite 1.11782e-002 -0.1759 permil - R(14C) Calcite 1.26365e-013 10.746 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.231e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7163e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.505e-005 6.486e-005 - [14C] 7.329e-016 7.307e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.143 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.773e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.654 -123.653 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.751e-040 - H2 3.875e-040 3.882e-040 -39.412 -39.411 0.001 (0) -O(0) 5.524e-014 - O2 2.751e-014 2.755e-014 -13.561 -13.560 0.001 (0) - O[18O] 1.098e-016 1.100e-016 -15.959 -15.959 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.610 -125.609 0.001 (0) -[13C](4) 6.505e-005 - H[13C]O3- 5.247e-005 4.801e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.580e-008 4.587e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.121e-008 2.186e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.561 -136.561 0.001 (0) -[14C](4) 7.329e-016 - H[14C]O3- 5.920e-016 5.416e-016 -15.228 -15.266 -0.039 (0) - [14C]O2 1.232e-016 1.234e-016 -15.909 -15.909 0.001 (0) - CaH[14C]O3+ 1.250e-017 1.147e-017 -16.903 -16.941 -0.037 (0) - H[14C][18O]O2- 1.181e-018 1.081e-018 -17.928 -17.966 -0.039 (0) - H[14C]O[18O]O- 1.181e-018 1.081e-018 -17.928 -17.966 -0.039 (0) - H[14C]O2[18O]- 1.181e-018 1.081e-018 -17.928 -17.966 -0.039 (0) - Ca[14C]O3 6.853e-019 6.865e-019 -18.164 -18.163 0.001 (0) - [14C]O[18O] 5.122e-019 5.131e-019 -18.291 -18.290 0.001 (0) - [14C]O3-2 3.516e-019 2.463e-019 -18.454 -18.609 -0.155 (0) - CaH[14C]O2[18O]+ 2.494e-020 2.288e-020 -19.603 -19.641 -0.037 (0) - CaH[14C][18O]O2+ 2.494e-020 2.288e-020 -19.603 -19.641 -0.037 (0) - CaH[14C]O[18O]O+ 2.494e-020 2.288e-020 -19.603 -19.641 -0.037 (0) - Ca[14C]O2[18O] 4.102e-021 4.109e-021 -20.387 -20.386 0.001 (0) - H[14C][18O]O[18O]- 2.357e-021 2.156e-021 -20.628 -20.666 -0.039 (0) - H[14C]O[18O]2- 2.357e-021 2.156e-021 -20.628 -20.666 -0.039 (0) - H[14C][18O]2O- 2.357e-021 2.156e-021 -20.628 -20.666 -0.039 (0) - [14C]O2[18O]-2 2.104e-021 1.474e-021 -20.677 -20.831 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.100e-016 - O[18O] 1.098e-016 1.100e-016 -15.959 -15.959 0.001 (0) - [18O]2 1.095e-019 1.097e-019 -18.961 -18.960 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.75 -125.61 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.81 -21.31 -1.50 [14C][18O]2 - [14C]H4(g) -133.70 -136.56 -2.86 [14C]H4 - [14C]O2(g) -14.44 -15.91 -1.47 [14C]O2 - [14C]O[18O](g) -16.82 -18.61 -1.79 [14C]O[18O] - [18O]2(g) -16.67 -18.96 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.97 -12.81 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.12 -7.41 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.91 -4.71 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.80 -10.11 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.79 -123.65 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.26 -39.41 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.67 -13.56 -2.89 O2 - O[18O](g) -13.37 -16.26 -2.89 O[18O] - - -Reaction step 59. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 59 2.9500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.71e-002 - Calcite 2.66e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.64e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.36e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.30e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.97e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.83e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 3.76e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.57e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.31e-015 1.10e-017 1.22e-013 - Ca[14C]O2[18O](s) 2.04e-017 6.80e-020 7.53e-016 - Ca[14C]O[18O]2(s) 4.18e-020 1.40e-022 1.55e-018 - Ca[14C][18O]3(s) 2.86e-023 9.55e-026 1.06e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.988 permil - R(13C) 1.11400e-002 -3.5939 permil - R(14C) 1.23589e-013 10.51 pmc - R(18O) H2O(l) 1.99519e-003 -4.9896 permil - R(18O) OH- 1.92123e-003 -41.877 permil - R(18O) H3O+ 2.04133e-003 18.018 permil - R(18O) O2(aq) 1.99519e-003 -4.9896 permil - R(13C) CO2(aq) 1.10603e-002 -10.725 permil - R(14C) CO2(aq) 1.21825e-013 10.36 pmc - R(18O) CO2(aq) 2.07916e-003 36.884 permil - R(18O) HCO3- 1.99519e-003 -4.9896 permil - R(13C) HCO3- 1.11565e-002 -2.1182 permil - R(14C) HCO3- 1.23954e-013 10.541 pmc - R(18O) CO3-2 1.99519e-003 -4.9896 permil - R(13C) CO3-2 1.11405e-002 -3.5503 permil - R(14C) CO3-2 1.23598e-013 10.511 pmc - R(18O) Calcite 2.05264e-003 23.657 permil - R(13C) Calcite 1.11786e-002 -0.14176 permil - R(14C) Calcite 1.24445e-013 10.583 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2862e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.677e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.506e-005 6.487e-005 - [14C] 7.217e-016 7.196e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.107 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.767e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.365 -123.364 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 9.154e-040 - H2 4.577e-040 4.584e-040 -39.339 -39.339 0.001 (0) -O(0) 3.960e-014 - O2 1.972e-014 1.975e-014 -13.705 -13.704 0.001 (0) - O[18O] 7.870e-017 7.883e-017 -16.104 -16.103 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.321 -125.320 0.001 (0) -[13C](4) 6.506e-005 - H[13C]O3- 5.247e-005 4.801e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.580e-008 4.587e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.121e-008 2.186e-008 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.279 -136.278 0.001 (0) -[14C](4) 7.217e-016 - H[14C]O3- 5.830e-016 5.334e-016 -15.234 -15.273 -0.039 (0) - [14C]O2 1.213e-016 1.215e-016 -15.916 -15.915 0.001 (0) - CaH[14C]O3+ 1.231e-017 1.129e-017 -16.910 -16.947 -0.037 (0) - H[14C][18O]O2- 1.163e-018 1.064e-018 -17.934 -17.973 -0.039 (0) - H[14C]O[18O]O- 1.163e-018 1.064e-018 -17.934 -17.973 -0.039 (0) - H[14C]O2[18O]- 1.163e-018 1.064e-018 -17.934 -17.973 -0.039 (0) - Ca[14C]O3 6.749e-019 6.760e-019 -18.171 -18.170 0.001 (0) - [14C]O[18O] 5.045e-019 5.053e-019 -18.297 -18.296 0.001 (0) - [14C]O3-2 3.462e-019 2.425e-019 -18.461 -18.615 -0.155 (0) - CaH[14C]O2[18O]+ 2.456e-020 2.253e-020 -19.610 -19.647 -0.037 (0) - CaH[14C][18O]O2+ 2.456e-020 2.253e-020 -19.610 -19.647 -0.037 (0) - CaH[14C]O[18O]O+ 2.456e-020 2.253e-020 -19.610 -19.647 -0.037 (0) - Ca[14C]O2[18O] 4.040e-021 4.046e-021 -20.394 -20.393 0.001 (0) - H[14C]O[18O]2- 2.321e-021 2.123e-021 -20.634 -20.673 -0.039 (0) - H[14C][18O]2O- 2.321e-021 2.123e-021 -20.634 -20.673 -0.039 (0) - H[14C][18O]O[18O]- 2.321e-021 2.123e-021 -20.634 -20.673 -0.039 (0) - [14C]O2[18O]-2 2.072e-021 1.452e-021 -20.684 -20.838 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 7.885e-017 - O[18O] 7.870e-017 7.883e-017 -16.104 -16.103 0.001 (0) - [18O]2 7.851e-020 7.864e-020 -19.105 -19.104 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.46 -125.32 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.81 -21.32 -1.50 [14C][18O]2 - [14C]H4(g) -133.42 -136.28 -2.86 [14C]H4 - [14C]O2(g) -14.45 -15.92 -1.47 [14C]O2 - [14C]O[18O](g) -16.83 -18.62 -1.79 [14C]O[18O] - [18O]2(g) -16.81 -19.10 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.98 -12.82 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.12 -7.42 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.91 -4.72 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.81 -10.12 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.50 -123.36 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.19 -39.34 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.81 -13.70 -2.89 O2 - O[18O](g) -13.51 -16.40 -2.89 O[18O] - - -Reaction step 60. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 60 3.0000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.76e-002 - Calcite 2.71e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.67e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.42e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.34e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.03e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.86e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 3.83e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.62e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.32e-015 1.07e-017 1.20e-013 - Ca[14C]O2[18O](s) 2.04e-017 6.59e-020 7.42e-016 - Ca[14C]O[18O]2(s) 4.20e-020 1.35e-022 1.52e-018 - Ca[14C][18O]3(s) 2.87e-023 9.26e-026 1.04e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9879 permil - R(13C) 1.11404e-002 -3.5609 permil - R(14C) 1.21739e-013 10.353 pmc - R(18O) H2O(l) 1.99520e-003 -4.9894 permil - R(18O) OH- 1.92123e-003 -41.877 permil - R(18O) H3O+ 2.04133e-003 18.018 permil - R(18O) O2(aq) 1.99520e-003 -4.9894 permil - R(13C) CO2(aq) 1.10607e-002 -10.692 permil - R(14C) CO2(aq) 1.20001e-013 10.205 pmc - R(18O) CO2(aq) 2.07916e-003 36.885 permil - R(18O) HCO3- 1.99520e-003 -4.9894 permil - R(13C) HCO3- 1.11569e-002 -2.0852 permil - R(14C) HCO3- 1.22098e-013 10.383 pmc - R(18O) CO3-2 1.99520e-003 -4.9894 permil - R(13C) CO3-2 1.11409e-002 -3.5173 permil - R(14C) CO3-2 1.21748e-013 10.354 pmc - R(18O) Calcite 2.05264e-003 23.657 permil - R(13C) Calcite 1.11790e-002 -0.10865 permil - R(14C) Calcite 1.22582e-013 10.425 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.263e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5642e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.506e-005 6.487e-005 - [14C] 7.109e-016 7.089e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.060 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.775e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -122.995 -122.995 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.132e-039 - H2 5.661e-040 5.670e-040 -39.247 -39.246 0.001 (0) -O(0) 2.589e-014 - O2 1.289e-014 1.291e-014 -13.890 -13.889 0.001 (0) - O[18O] 5.145e-017 5.153e-017 -16.289 -16.288 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -124.952 -124.951 0.001 (0) -[13C](4) 6.506e-005 - H[13C]O3- 5.248e-005 4.801e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.580e-008 4.588e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.121e-008 2.186e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.916 -135.916 0.001 (0) -[14C](4) 7.109e-016 - H[14C]O3- 5.743e-016 5.254e-016 -15.241 -15.280 -0.039 (0) - [14C]O2 1.195e-016 1.197e-016 -15.923 -15.922 0.001 (0) - CaH[14C]O3+ 1.213e-017 1.112e-017 -16.916 -16.954 -0.037 (0) - H[14C][18O]O2- 1.146e-018 1.048e-018 -17.941 -17.980 -0.039 (0) - H[14C]O[18O]O- 1.146e-018 1.048e-018 -17.941 -17.980 -0.039 (0) - H[14C]O2[18O]- 1.146e-018 1.048e-018 -17.941 -17.980 -0.039 (0) - Ca[14C]O3 6.648e-019 6.659e-019 -18.177 -18.177 0.001 (0) - [14C]O[18O] 4.969e-019 4.977e-019 -18.304 -18.303 0.001 (0) - [14C]O3-2 3.410e-019 2.389e-019 -18.467 -18.622 -0.155 (0) - CaH[14C]O2[18O]+ 2.420e-020 2.220e-020 -19.616 -19.654 -0.037 (0) - CaH[14C][18O]O2+ 2.420e-020 2.220e-020 -19.616 -19.654 -0.037 (0) - CaH[14C]O[18O]O+ 2.420e-020 2.220e-020 -19.616 -19.654 -0.037 (0) - Ca[14C]O2[18O] 3.979e-021 3.986e-021 -20.400 -20.399 0.001 (0) - H[14C][18O]2O- 2.286e-021 2.092e-021 -20.641 -20.680 -0.039 (0) - H[14C][18O]O[18O]- 2.286e-021 2.092e-021 -20.641 -20.680 -0.039 (0) - H[14C]O[18O]2- 2.286e-021 2.092e-021 -20.641 -20.680 -0.039 (0) - [14C]O2[18O]-2 2.041e-021 1.430e-021 -20.690 -20.845 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 5.155e-017 - O[18O] 5.145e-017 5.153e-017 -16.289 -16.288 0.001 (0) - [18O]2 5.133e-020 5.141e-020 -19.290 -19.289 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.09 -124.95 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.82 -21.32 -1.50 [14C][18O]2 - [14C]H4(g) -133.06 -135.92 -2.86 [14C]H4 - [14C]O2(g) -14.45 -15.92 -1.47 [14C]O2 - [14C]O[18O](g) -16.83 -18.62 -1.79 [14C]O[18O] - [18O]2(g) -17.00 -19.29 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.98 -12.83 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.13 -7.43 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.92 -4.73 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.82 -10.13 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.13 -122.99 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.10 -39.25 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.00 -13.89 -2.89 O2 - O[18O](g) -13.70 -16.59 -2.89 O[18O] - - -Reaction step 61. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 61 3.0500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.81e-002 - Calcite 2.76e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.70e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.49e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.38e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.08e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.90e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 3.90e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.67e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.33e-015 1.04e-017 1.19e-013 - Ca[14C]O2[18O](s) 2.05e-017 6.40e-020 7.31e-016 - Ca[14C]O[18O]2(s) 4.21e-020 1.31e-022 1.50e-018 - Ca[14C][18O]3(s) 2.88e-023 8.99e-026 1.03e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9878 permil - R(13C) 1.11407e-002 -3.5289 permil - R(14C) 1.19943e-013 10.2 pmc - R(18O) H2O(l) 1.99520e-003 -4.9893 permil - R(18O) OH- 1.92123e-003 -41.877 permil - R(18O) H3O+ 2.04133e-003 18.019 permil - R(18O) O2(aq) 1.99520e-003 -4.9893 permil - R(13C) CO2(aq) 1.10610e-002 -10.66 permil - R(14C) CO2(aq) 1.18231e-013 10.055 pmc - R(18O) CO2(aq) 2.07916e-003 36.885 permil - R(18O) HCO3- 1.99520e-003 -4.9893 permil - R(13C) HCO3- 1.11572e-002 -2.0531 permil - R(14C) HCO3- 1.20298e-013 10.23 pmc - R(18O) CO3-2 1.99520e-003 -4.9893 permil - R(13C) CO3-2 1.11412e-002 -3.4852 permil - R(14C) CO3-2 1.19953e-013 10.201 pmc - R(18O) Calcite 2.05264e-003 23.657 permil - R(13C) Calcite 1.11793e-002 -0.07651 permil - R(14C) Calcite 1.20775e-013 10.271 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2591e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6069e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.506e-005 6.487e-005 - [14C] 7.005e-016 6.984e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.086 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.756e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.198 -123.198 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.007e-039 - H2 5.037e-040 5.045e-040 -39.298 -39.297 0.001 (0) -O(0) 3.270e-014 - O2 1.628e-014 1.631e-014 -13.788 -13.788 0.001 (0) - O[18O] 6.498e-017 6.509e-017 -16.187 -16.186 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.154 -125.154 0.001 (0) -[13C](4) 6.506e-005 - H[13C]O3- 5.248e-005 4.801e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.580e-008 4.588e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.121e-008 2.186e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.126 -136.125 0.001 (0) -[14C](4) 7.005e-016 - H[14C]O3- 5.658e-016 5.177e-016 -15.247 -15.286 -0.039 (0) - [14C]O2 1.177e-016 1.179e-016 -15.929 -15.928 0.001 (0) - CaH[14C]O3+ 1.195e-017 1.096e-017 -16.923 -16.960 -0.037 (0) - H[14C][18O]O2- 1.129e-018 1.033e-018 -17.947 -17.986 -0.039 (0) - H[14C]O[18O]O- 1.129e-018 1.033e-018 -17.947 -17.986 -0.039 (0) - H[14C]O2[18O]- 1.129e-018 1.033e-018 -17.947 -17.986 -0.039 (0) - Ca[14C]O3 6.550e-019 6.561e-019 -18.184 -18.183 0.001 (0) - [14C]O[18O] 4.896e-019 4.904e-019 -18.310 -18.309 0.001 (0) - [14C]O3-2 3.360e-019 2.354e-019 -18.474 -18.628 -0.155 (0) - CaH[14C]O2[18O]+ 2.384e-020 2.187e-020 -19.623 -19.660 -0.037 (0) - CaH[14C][18O]O2+ 2.384e-020 2.187e-020 -19.623 -19.660 -0.037 (0) - CaH[14C]O[18O]O+ 2.384e-020 2.187e-020 -19.623 -19.660 -0.037 (0) - Ca[14C]O2[18O] 3.921e-021 3.927e-021 -20.407 -20.406 0.001 (0) - H[14C][18O]O[18O]- 2.252e-021 2.061e-021 -20.647 -20.686 -0.039 (0) - H[14C]O[18O]2- 2.252e-021 2.061e-021 -20.647 -20.686 -0.039 (0) - H[14C][18O]2O- 2.252e-021 2.061e-021 -20.647 -20.686 -0.039 (0) - [14C]O2[18O]-2 2.011e-021 1.409e-021 -20.697 -20.851 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 6.511e-017 - O[18O] 6.498e-017 6.509e-017 -16.187 -16.186 0.001 (0) - [18O]2 6.483e-020 6.493e-020 -19.188 -19.188 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.29 -125.15 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.82 -21.33 -1.50 [14C][18O]2 - [14C]H4(g) -133.26 -136.12 -2.86 [14C]H4 - [14C]O2(g) -14.46 -15.93 -1.47 [14C]O2 - [14C]O[18O](g) -16.84 -18.63 -1.79 [14C]O[18O] - [18O]2(g) -16.90 -19.19 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.99 -12.83 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.14 -7.43 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.93 -4.73 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.82 -10.13 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.34 -123.20 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.15 -39.30 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.90 -13.79 -2.89 O2 - O[18O](g) -13.60 -16.49 -2.89 O[18O] - - -Reaction step 62. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 62 3.1000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.86e-002 - Calcite 2.81e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.73e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.55e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.43e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.14e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.93e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 3.97e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.71e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.34e-015 1.01e-017 1.17e-013 - Ca[14C]O2[18O](s) 2.06e-017 6.21e-020 7.20e-016 - Ca[14C]O[18O]2(s) 4.22e-020 1.28e-022 1.48e-018 - Ca[14C][18O]3(s) 2.89e-023 8.73e-026 1.01e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9876 permil - R(13C) 1.11411e-002 -3.4978 permil - R(14C) 1.18200e-013 10.052 pmc - R(18O) H2O(l) 1.99520e-003 -4.9891 permil - R(18O) OH- 1.92123e-003 -41.877 permil - R(18O) H3O+ 2.04133e-003 18.019 permil - R(18O) O2(aq) 1.99520e-003 -4.9891 permil - R(13C) CO2(aq) 1.10614e-002 -10.629 permil - R(14C) CO2(aq) 1.16513e-013 9.9085 pmc - R(18O) CO2(aq) 2.07916e-003 36.885 permil - R(18O) HCO3- 1.99520e-003 -4.9891 permil - R(13C) HCO3- 1.11576e-002 -2.022 permil - R(14C) HCO3- 1.18549e-013 10.082 pmc - R(18O) CO3-2 1.99520e-003 -4.9891 permil - R(13C) CO3-2 1.11416e-002 -3.4541 permil - R(14C) CO3-2 1.18209e-013 10.053 pmc - R(18O) Calcite 2.05264e-003 23.657 permil - R(13C) Calcite 1.11797e-002 -0.045306 permil - R(14C) Calcite 1.19019e-013 10.122 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2747e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6361e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.506e-005 6.487e-005 - [14C] 6.903e-016 6.883e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 10.980 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.760e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -122.355 -122.354 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.637e-039 - H2 8.186e-040 8.199e-040 -39.087 -39.086 0.001 (0) -O(0) 1.238e-014 - O2 6.166e-015 6.176e-015 -14.210 -14.209 0.001 (0) - O[18O] 2.460e-017 2.465e-017 -16.609 -16.608 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -124.311 -124.310 0.001 (0) -[13C](4) 6.506e-005 - H[13C]O3- 5.248e-005 4.801e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.580e-008 4.588e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.121e-008 2.186e-008 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.288 -135.288 0.001 (0) -[14C](4) 6.903e-016 - H[14C]O3- 5.576e-016 5.101e-016 -15.254 -15.292 -0.039 (0) - [14C]O2 1.160e-016 1.162e-016 -15.935 -15.935 0.001 (0) - CaH[14C]O3+ 1.177e-017 1.080e-017 -16.929 -16.967 -0.037 (0) - H[14C][18O]O2- 1.113e-018 1.018e-018 -17.954 -17.992 -0.039 (0) - H[14C]O[18O]O- 1.113e-018 1.018e-018 -17.954 -17.992 -0.039 (0) - H[14C]O2[18O]- 1.113e-018 1.018e-018 -17.954 -17.992 -0.039 (0) - Ca[14C]O3 6.455e-019 6.466e-019 -18.190 -18.189 0.001 (0) - [14C]O[18O] 4.825e-019 4.833e-019 -18.317 -18.316 0.001 (0) - [14C]O3-2 3.311e-019 2.320e-019 -18.480 -18.635 -0.155 (0) - CaH[14C]O2[18O]+ 2.349e-020 2.155e-020 -19.629 -19.667 -0.037 (0) - CaH[14C][18O]O2+ 2.349e-020 2.155e-020 -19.629 -19.667 -0.037 (0) - CaH[14C]O[18O]O+ 2.349e-020 2.155e-020 -19.629 -19.667 -0.037 (0) - Ca[14C]O2[18O] 3.864e-021 3.870e-021 -20.413 -20.412 0.001 (0) - H[14C]O[18O]2- 2.220e-021 2.031e-021 -20.654 -20.692 -0.039 (0) - H[14C][18O]2O- 2.220e-021 2.031e-021 -20.654 -20.692 -0.039 (0) - H[14C][18O]O[18O]- 2.220e-021 2.031e-021 -20.654 -20.692 -0.039 (0) - [14C]O2[18O]-2 1.982e-021 1.388e-021 -20.703 -20.857 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.465e-017 - O[18O] 2.460e-017 2.465e-017 -16.609 -16.608 0.001 (0) - [18O]2 2.455e-020 2.459e-020 -19.610 -19.609 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.45 -124.31 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.83 -21.33 -1.50 [14C][18O]2 - [14C]H4(g) -132.43 -135.29 -2.86 [14C]H4 - [14C]O2(g) -14.47 -15.93 -1.47 [14C]O2 - [14C]O[18O](g) -16.85 -18.63 -1.79 [14C]O[18O] - [18O]2(g) -17.32 -19.61 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.99 -12.84 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.14 -7.44 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.93 -4.74 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.83 -10.14 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.49 -122.35 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.94 -39.09 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.32 -14.21 -2.89 O2 - O[18O](g) -14.02 -16.91 -2.89 O[18O] - - -Reaction step 63. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 63 3.1500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.91e-002 - Calcite 2.86e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.76e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.61e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.47e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.19e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.97e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 4.04e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.76e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.35e-015 9.80e-018 1.15e-013 - Ca[14C]O2[18O](s) 2.06e-017 6.03e-020 7.10e-016 - Ca[14C]O[18O]2(s) 4.23e-020 1.24e-022 1.46e-018 - Ca[14C][18O]3(s) 2.90e-023 8.48e-026 9.97e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9875 permil - R(13C) 1.11414e-002 -3.4676 permil - R(14C) 1.16507e-013 9.908 pmc - R(18O) H2O(l) 1.99520e-003 -4.989 permil - R(18O) OH- 1.92123e-003 -41.876 permil - R(18O) H3O+ 2.04133e-003 18.019 permil - R(18O) O2(aq) 1.99520e-003 -4.989 permil - R(13C) CO2(aq) 1.10617e-002 -10.599 permil - R(14C) CO2(aq) 1.14844e-013 9.7666 pmc - R(18O) CO2(aq) 2.07916e-003 36.885 permil - R(18O) HCO3- 1.99520e-003 -4.989 permil - R(13C) HCO3- 1.11579e-002 -1.9917 permil - R(14C) HCO3- 1.16851e-013 9.9373 pmc - R(18O) CO3-2 1.99520e-003 -4.989 permil - R(13C) CO3-2 1.11419e-002 -3.4239 permil - R(14C) CO3-2 1.16516e-013 9.9088 pmc - R(18O) Calcite 2.05264e-003 23.657 permil - R(13C) Calcite 1.11800e-002 -0.014995 permil - R(14C) Calcite 1.17314e-013 9.9767 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2471e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6157e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.506e-005 6.488e-005 - [14C] 6.804e-016 6.784e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 10.852 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.767e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -121.327 -121.326 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.958e-039 - H2 1.479e-039 1.481e-039 -38.830 -38.829 0.001 (0) -O(0) 3.793e-015 - O2 1.889e-015 1.892e-015 -14.724 -14.723 0.001 (0) - O[18O] 7.538e-018 7.550e-018 -17.123 -17.122 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -123.283 -123.283 0.001 (0) -[13C](4) 6.506e-005 - H[13C]O3- 5.248e-005 4.801e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.581e-008 4.588e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.121e-008 2.186e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -134.267 -134.266 0.001 (0) -[14C](4) 6.804e-016 - H[14C]O3- 5.496e-016 5.028e-016 -15.260 -15.299 -0.039 (0) - [14C]O2 1.144e-016 1.146e-016 -15.942 -15.941 0.001 (0) - CaH[14C]O3+ 1.161e-017 1.065e-017 -16.935 -16.973 -0.037 (0) - H[14C][18O]O2- 1.097e-018 1.003e-018 -17.960 -17.999 -0.039 (0) - H[14C]O[18O]O- 1.097e-018 1.003e-018 -17.960 -17.999 -0.039 (0) - H[14C]O2[18O]- 1.097e-018 1.003e-018 -17.960 -17.999 -0.039 (0) - Ca[14C]O3 6.362e-019 6.373e-019 -18.196 -18.196 0.001 (0) - [14C]O[18O] 4.756e-019 4.763e-019 -18.323 -18.322 0.001 (0) - [14C]O3-2 3.264e-019 2.286e-019 -18.486 -18.641 -0.155 (0) - CaH[14C]O2[18O]+ 2.316e-020 2.124e-020 -19.635 -19.673 -0.037 (0) - CaH[14C][18O]O2+ 2.316e-020 2.124e-020 -19.635 -19.673 -0.037 (0) - CaH[14C]O[18O]O+ 2.316e-020 2.124e-020 -19.635 -19.673 -0.037 (0) - Ca[14C]O2[18O] 3.808e-021 3.815e-021 -20.419 -20.419 0.001 (0) - H[14C][18O]2O- 2.188e-021 2.002e-021 -20.660 -20.699 -0.039 (0) - H[14C][18O]O[18O]- 2.188e-021 2.002e-021 -20.660 -20.699 -0.039 (0) - H[14C]O[18O]2- 2.188e-021 2.002e-021 -20.660 -20.699 -0.039 (0) - [14C]O2[18O]-2 1.954e-021 1.369e-021 -20.709 -20.864 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 7.553e-018 - O[18O] 7.538e-018 7.550e-018 -17.123 -17.122 0.001 (0) - [18O]2 7.519e-021 7.532e-021 -20.124 -20.123 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -120.42 -123.28 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.84 -21.34 -1.50 [14C][18O]2 - [14C]H4(g) -131.41 -134.27 -2.86 [14C]H4 - [14C]O2(g) -14.47 -15.94 -1.47 [14C]O2 - [14C]O[18O](g) -16.85 -18.64 -1.79 [14C]O[18O] - [18O]2(g) -17.83 -20.12 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.00 -12.85 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.15 -7.45 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.94 -4.75 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.84 -10.15 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -118.47 -121.33 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.68 -38.83 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.83 -14.72 -2.89 O2 - O[18O](g) -14.53 -17.42 -2.89 O[18O] - - -Reaction step 64. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 64 3.2000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.96e-002 - Calcite 2.91e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.79e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.67e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.51e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.25e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.00e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 4.11e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.81e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.36e-015 9.52e-018 1.14e-013 - Ca[14C]O2[18O](s) 2.07e-017 5.86e-020 7.00e-016 - Ca[14C]O[18O]2(s) 4.25e-020 1.20e-022 1.44e-018 - Ca[14C][18O]3(s) 2.91e-023 8.24e-026 9.83e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9873 permil - R(13C) 1.11418e-002 -3.4383 permil - R(14C) 1.14862e-013 9.7681 pmc - R(18O) H2O(l) 1.99520e-003 -4.9889 permil - R(18O) OH- 1.92123e-003 -41.876 permil - R(18O) H3O+ 2.04133e-003 18.019 permil - R(18O) O2(aq) 1.99520e-003 -4.9889 permil - R(13C) CO2(aq) 1.10620e-002 -10.57 permil - R(14C) CO2(aq) 1.13222e-013 9.6287 pmc - R(18O) CO2(aq) 2.07916e-003 36.885 permil - R(18O) HCO3- 1.99520e-003 -4.9889 permil - R(13C) HCO3- 1.11583e-002 -1.9623 permil - R(14C) HCO3- 1.15201e-013 9.7969 pmc - R(18O) CO3-2 1.99520e-003 -4.9889 permil - R(13C) CO3-2 1.11422e-002 -3.3946 permil - R(14C) CO3-2 1.14870e-013 9.7688 pmc - R(18O) Calcite 2.05264e-003 23.658 permil - R(13C) Calcite 1.11804e-002 0.014461 permil - R(14C) Calcite 1.15658e-013 9.8358 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2405e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.9944e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6519e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.507e-005 6.488e-005 - [14C] 6.708e-016 6.688e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 10.955 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.779e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -122.149 -122.148 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.843e-039 - H2 9.214e-040 9.229e-040 -39.036 -39.035 0.001 (0) -O(0) 9.772e-015 - O2 4.867e-015 4.875e-015 -14.313 -14.312 0.001 (0) - O[18O] 1.942e-017 1.945e-017 -16.712 -16.711 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -124.105 -124.105 0.001 (0) -[13C](4) 6.507e-005 - H[13C]O3- 5.248e-005 4.802e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.581e-008 4.588e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.121e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.095 -135.095 0.001 (0) -[14C](4) 6.708e-016 - H[14C]O3- 5.418e-016 4.957e-016 -15.266 -15.305 -0.039 (0) - [14C]O2 1.127e-016 1.129e-016 -15.948 -15.947 0.001 (0) - CaH[14C]O3+ 1.144e-017 1.050e-017 -16.941 -16.979 -0.037 (0) - H[14C][18O]O2- 1.081e-018 9.891e-019 -17.966 -18.005 -0.039 (0) - H[14C]O[18O]O- 1.081e-018 9.891e-019 -17.966 -18.005 -0.039 (0) - H[14C]O2[18O]- 1.081e-018 9.891e-019 -17.966 -18.005 -0.039 (0) - Ca[14C]O3 6.273e-019 6.283e-019 -18.203 -18.202 0.001 (0) - [14C]O[18O] 4.688e-019 4.696e-019 -18.329 -18.328 0.001 (0) - [14C]O3-2 3.218e-019 2.254e-019 -18.492 -18.647 -0.155 (0) - CaH[14C]O2[18O]+ 2.283e-020 2.094e-020 -19.642 -19.679 -0.037 (0) - CaH[14C][18O]O2+ 2.283e-020 2.094e-020 -19.642 -19.679 -0.037 (0) - CaH[14C]O[18O]O+ 2.283e-020 2.094e-020 -19.642 -19.679 -0.037 (0) - Ca[14C]O2[18O] 3.755e-021 3.761e-021 -20.425 -20.425 0.001 (0) - H[14C][18O]O[18O]- 2.157e-021 1.973e-021 -20.666 -20.705 -0.039 (0) - H[14C]O[18O]2- 2.157e-021 1.973e-021 -20.666 -20.705 -0.039 (0) - H[14C][18O]2O- 2.157e-021 1.973e-021 -20.666 -20.705 -0.039 (0) - [14C]O2[18O]-2 1.926e-021 1.349e-021 -20.715 -20.870 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.946e-017 - O[18O] 1.942e-017 1.945e-017 -16.712 -16.711 0.001 (0) - [18O]2 1.937e-020 1.940e-020 -19.713 -19.712 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.24 -124.10 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.84 -21.35 -1.50 [14C][18O]2 - [14C]H4(g) -132.23 -135.09 -2.86 [14C]H4 - [14C]O2(g) -14.48 -15.95 -1.47 [14C]O2 - [14C]O[18O](g) -16.86 -18.65 -1.79 [14C]O[18O] - [18O]2(g) -17.42 -19.71 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.01 -12.85 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.15 -7.45 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.94 -4.75 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.84 -10.15 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.29 -122.15 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.88 -39.03 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.42 -14.31 -2.89 O2 - O[18O](g) -14.12 -17.01 -2.89 O[18O] - - -Reaction step 65. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 65 3.2500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.01e-002 - Calcite 2.95e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.82e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.73e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.55e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.30e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.03e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 4.17e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.86e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.37e-015 9.26e-018 1.12e-013 - Ca[14C]O2[18O](s) 2.07e-017 5.70e-020 6.90e-016 - Ca[14C]O[18O]2(s) 4.26e-020 1.17e-022 1.42e-018 - Ca[14C][18O]3(s) 2.91e-023 8.01e-026 9.69e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9872 permil - R(13C) 1.11421e-002 -3.4097 permil - R(14C) 1.13262e-013 9.632 pmc - R(18O) H2O(l) 1.99520e-003 -4.9887 permil - R(18O) OH- 1.92123e-003 -41.876 permil - R(18O) H3O+ 2.04133e-003 18.019 permil - R(18O) O2(aq) 1.99520e-003 -4.9887 permil - R(13C) CO2(aq) 1.10623e-002 -10.542 permil - R(14C) CO2(aq) 1.11646e-013 9.4946 pmc - R(18O) CO2(aq) 2.07916e-003 36.885 permil - R(18O) HCO3- 1.99520e-003 -4.9887 permil - R(13C) HCO3- 1.11586e-002 -1.9337 permil - R(14C) HCO3- 1.13597e-013 9.6605 pmc - R(18O) CO3-2 1.99520e-003 -4.9887 permil - R(13C) CO3-2 1.11426e-002 -3.366 permil - R(14C) CO3-2 1.13271e-013 9.6328 pmc - R(18O) Calcite 2.05264e-003 23.658 permil - R(13C) Calcite 1.11807e-002 0.043097 permil - R(14C) Calcite 1.14047e-013 9.6988 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2612e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6469e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.507e-005 6.488e-005 - [14C] 6.614e-016 6.595e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 8.903 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.789e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -105.734 -105.733 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.084e-008 6.095e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.340e-035 - H2 1.170e-035 1.172e-035 -34.932 -34.931 0.001 (0) -O(0) 6.060e-023 - O2 3.018e-023 3.023e-023 -22.520 -22.520 0.001 (0) - O[18O] 1.204e-025 1.206e-025 -24.919 -24.919 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -107.690 -107.690 0.001 (0) -[13C](4) 6.507e-005 - H[13C]O3- 5.248e-005 4.802e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.084e-008 6.095e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.581e-008 4.588e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.121e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -118.686 -118.686 0.001 (0) -[14C](4) 6.614e-016 - H[14C]O3- 5.343e-016 4.888e-016 -15.272 -15.311 -0.039 (0) - [14C]O2 1.112e-016 1.114e-016 -15.954 -15.953 0.001 (0) - CaH[14C]O3+ 1.128e-017 1.035e-017 -16.948 -16.985 -0.037 (0) - H[14C][18O]O2- 1.066e-018 9.753e-019 -17.972 -18.011 -0.039 (0) - H[14C]O[18O]O- 1.066e-018 9.753e-019 -17.972 -18.011 -0.039 (0) - H[14C]O2[18O]- 1.066e-018 9.753e-019 -17.972 -18.011 -0.039 (0) - Ca[14C]O3 6.185e-019 6.195e-019 -18.209 -18.208 0.001 (0) - [14C]O[18O] 4.623e-019 4.631e-019 -18.335 -18.334 0.001 (0) - [14C]O3-2 3.173e-019 2.223e-019 -18.499 -18.653 -0.155 (0) - CaH[14C]O2[18O]+ 2.251e-020 2.065e-020 -19.648 -19.685 -0.037 (0) - CaH[14C][18O]O2+ 2.251e-020 2.065e-020 -19.648 -19.685 -0.037 (0) - CaH[14C]O[18O]O+ 2.251e-020 2.065e-020 -19.648 -19.685 -0.037 (0) - Ca[14C]O2[18O] 3.702e-021 3.708e-021 -20.432 -20.431 0.001 (0) - H[14C]O[18O]2- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 (0) - H[14C][18O]2O- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 (0) - H[14C][18O]O[18O]- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 (0) - [14C]O2[18O]-2 1.899e-021 1.330e-021 -20.721 -20.876 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.207e-025 - O[18O] 1.204e-025 1.206e-025 -24.919 -24.919 0.001 (0) - [18O]2 1.201e-028 1.203e-028 -27.920 -27.920 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -104.83 -107.69 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.85 -21.35 -1.50 [14C][18O]2 - [14C]H4(g) -115.83 -118.69 -2.86 [14C]H4 - [14C]O2(g) -14.48 -15.95 -1.47 [14C]O2 - [14C]O[18O](g) -16.87 -18.65 -1.79 [14C]O[18O] - [18O]2(g) -25.63 -27.92 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.01 -12.86 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.16 -7.46 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.95 -4.76 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -102.87 -105.73 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -31.78 -34.93 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -19.63 -22.52 -2.89 O2 - O[18O](g) -22.33 -25.22 -2.89 O[18O] - - -Reaction step 66. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 66 3.3000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.06e-002 - Calcite 3.00e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.85e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.80e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.60e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.36e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.07e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 4.24e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.90e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.38e-015 9.00e-018 1.11e-013 - Ca[14C]O2[18O](s) 2.08e-017 5.54e-020 6.81e-016 - Ca[14C]O[18O]2(s) 4.27e-020 1.14e-022 1.40e-018 - Ca[14C][18O]3(s) 2.92e-023 7.79e-026 9.56e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9871 permil - R(13C) 1.11424e-002 -3.382 permil - R(14C) 1.11706e-013 9.4998 pmc - R(18O) H2O(l) 1.99520e-003 -4.9886 permil - R(18O) OH- 1.92123e-003 -41.876 permil - R(18O) H3O+ 2.04133e-003 18.019 permil - R(13C) CO2(aq) 1.10626e-002 -10.514 permil - R(14C) CO2(aq) 1.10112e-013 9.3642 pmc - R(18O) CO2(aq) 2.07916e-003 36.886 permil - R(18O) HCO3- 1.99520e-003 -4.9886 permil - R(13C) HCO3- 1.11589e-002 -1.9059 permil - R(14C) HCO3- 1.12036e-013 9.5278 pmc - R(18O) CO3-2 1.99520e-003 -4.9886 permil - R(13C) CO3-2 1.11429e-002 -3.3383 permil - R(14C) CO3-2 1.11715e-013 9.5005 pmc - R(13C) CH4(aq) 1.10626e-002 -10.514 permil - R(14C) CH4(aq) 1.10112e-013 9.3642 pmc - R(18O) Calcite 2.05264e-003 23.658 permil - R(13C) Calcite 1.11810e-002 0.070946 permil - R(14C) Calcite 1.12481e-013 9.5656 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5046e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.3101e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.5321e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.507e-005 6.488e-005 - [14C] 6.524e-016 6.505e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.282 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.817e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 5.585e-025 - CH4 5.585e-025 5.594e-025 -24.253 -24.252 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.489e-015 - H2 2.745e-015 2.749e-015 -14.562 -14.561 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -63.261 -63.260 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -65.660 -65.659 0.001 (0) -[13C](-4) 6.179e-027 - [13C]H4 6.179e-027 6.189e-027 -26.209 -26.208 0.001 (0) -[13C](4) 6.507e-005 - H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.581e-008 4.588e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.121e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 6.150e-038 - [14C]H4 6.150e-038 6.160e-038 -37.211 -37.210 0.001 (0) -[14C](4) 6.524e-016 - H[14C]O3- 5.270e-016 4.821e-016 -15.278 -15.317 -0.039 (0) - [14C]O2 1.097e-016 1.098e-016 -15.960 -15.959 0.001 (0) - CaH[14C]O3+ 1.113e-017 1.021e-017 -16.954 -16.991 -0.037 (0) - H[14C][18O]O2- 1.051e-018 9.619e-019 -17.978 -18.017 -0.039 (0) - H[14C]O[18O]O- 1.051e-018 9.619e-019 -17.978 -18.017 -0.039 (0) - H[14C]O2[18O]- 1.051e-018 9.619e-019 -17.978 -18.017 -0.039 (0) - Ca[14C]O3 6.100e-019 6.110e-019 -18.215 -18.214 0.001 (0) - [14C]O[18O] 4.560e-019 4.567e-019 -18.341 -18.340 0.001 (0) - [14C]O3-2 3.129e-019 2.192e-019 -18.505 -18.659 -0.155 (0) - CaH[14C]O2[18O]+ 2.220e-020 2.037e-020 -19.654 -19.691 -0.037 (0) - CaH[14C][18O]O2+ 2.220e-020 2.037e-020 -19.654 -19.691 -0.037 (0) - CaH[14C]O[18O]O+ 2.220e-020 2.037e-020 -19.654 -19.691 -0.037 (0) - Ca[14C]O2[18O] 3.651e-021 3.657e-021 -20.438 -20.437 0.001 (0) - H[14C][18O]2O- 2.098e-021 1.919e-021 -20.678 -20.717 -0.039 (0) - H[14C][18O]O[18O]- 2.098e-021 1.919e-021 -20.678 -20.717 -0.039 (0) - H[14C]O[18O]2- 2.098e-021 1.919e-021 -20.678 -20.717 -0.039 (0) - [14C]O2[18O]-2 1.873e-021 1.312e-021 -20.727 -20.882 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -65.660 -65.659 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -68.661 -68.660 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -23.35 -26.21 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.86 -21.36 -1.50 [14C][18O]2 - [14C]H4(g) -34.35 -37.21 -2.86 [14C]H4 - [14C]O2(g) -14.49 -15.96 -1.47 [14C]O2 - [14C]O[18O](g) -16.87 -18.66 -1.79 [14C]O[18O] - [18O]2(g) -66.37 -68.66 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.02 -12.86 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.17 -7.46 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.96 -4.76 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -21.39 -24.25 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -11.41 -14.56 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -60.37 -63.26 -2.89 O2 - O[18O](g) -63.07 -65.96 -2.89 O[18O] - - -Reaction step 67. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 67 3.3500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.11e-002 - Calcite 3.05e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.88e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.86e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.64e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.41e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.10e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 4.31e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.95e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.39e-015 8.76e-018 1.09e-013 - Ca[14C]O2[18O](s) 2.09e-017 5.39e-020 6.72e-016 - Ca[14C]O[18O]2(s) 4.28e-020 1.11e-022 1.38e-018 - Ca[14C][18O]3(s) 2.93e-023 7.58e-026 9.43e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9869 permil - R(13C) 1.11427e-002 -3.355 permil - R(14C) 1.10193e-013 9.371 pmc - R(18O) H2O(l) 1.99520e-003 -4.9885 permil - R(18O) OH- 1.92123e-003 -41.876 permil - R(18O) H3O+ 2.04133e-003 18.019 permil - R(13C) CO2(aq) 1.10629e-002 -10.488 permil - R(14C) CO2(aq) 1.08620e-013 9.2373 pmc - R(18O) CO2(aq) 2.07916e-003 36.886 permil - R(18O) HCO3- 1.99520e-003 -4.9885 permil - R(13C) HCO3- 1.11592e-002 -1.8789 permil - R(14C) HCO3- 1.10518e-013 9.3987 pmc - R(18O) CO3-2 1.99520e-003 -4.9885 permil - R(13C) CO3-2 1.11432e-002 -3.3113 permil - R(14C) CO3-2 1.10201e-013 9.3718 pmc - R(13C) CH4(aq) 1.10629e-002 -10.488 permil - R(14C) CH4(aq) 1.08620e-013 9.2373 pmc - R(18O) Calcite 2.05264e-003 23.658 permil - R(13C) Calcite 1.11813e-002 0.098041 permil - R(14C) Calcite 1.10957e-013 9.436 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6724e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 7.7716e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -4.2188e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.507e-005 6.488e-005 - [14C] 6.435e-016 6.416e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.675 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.826e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 7.744e-022 - CH4 7.744e-022 7.757e-022 -21.111 -21.110 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.350e-014 - H2 1.675e-014 1.678e-014 -13.776 -13.775 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -64.832 -64.831 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -67.231 -67.230 0.001 (0) -[13C](-4) 8.567e-024 - [13C]H4 8.567e-024 8.581e-024 -23.067 -23.066 0.001 (0) -[13C](4) 6.507e-005 - H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.581e-008 4.589e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.121e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 8.412e-035 - [14C]H4 8.412e-035 8.426e-035 -34.075 -34.074 0.001 (0) -[14C](4) 6.435e-016 - H[14C]O3- 5.198e-016 4.756e-016 -15.284 -15.323 -0.039 (0) - [14C]O2 1.082e-016 1.083e-016 -15.966 -15.965 0.001 (0) - CaH[14C]O3+ 1.098e-017 1.007e-017 -16.960 -16.997 -0.037 (0) - H[14C][18O]O2- 1.037e-018 9.489e-019 -17.984 -18.023 -0.039 (0) - H[14C]O[18O]O- 1.037e-018 9.489e-019 -17.984 -18.023 -0.039 (0) - H[14C]O2[18O]- 1.037e-018 9.489e-019 -17.984 -18.023 -0.039 (0) - Ca[14C]O3 6.018e-019 6.028e-019 -18.221 -18.220 0.001 (0) - [14C]O[18O] 4.498e-019 4.505e-019 -18.347 -18.346 0.001 (0) - [14C]O3-2 3.087e-019 2.163e-019 -18.510 -18.665 -0.155 (0) - CaH[14C]O2[18O]+ 2.190e-020 2.009e-020 -19.660 -19.697 -0.037 (0) - CaH[14C][18O]O2+ 2.190e-020 2.009e-020 -19.660 -19.697 -0.037 (0) - CaH[14C]O[18O]O+ 2.190e-020 2.009e-020 -19.660 -19.697 -0.037 (0) - Ca[14C]O2[18O] 3.602e-021 3.608e-021 -20.443 -20.443 0.001 (0) - H[14C][18O]O[18O]- 2.069e-021 1.893e-021 -20.684 -20.723 -0.039 (0) - H[14C]O[18O]2- 2.069e-021 1.893e-021 -20.684 -20.723 -0.039 (0) - H[14C][18O]2O- 2.069e-021 1.893e-021 -20.684 -20.723 -0.039 (0) - [14C]O2[18O]-2 1.848e-021 1.294e-021 -20.733 -20.888 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -67.231 -67.230 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -70.232 -70.231 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -20.21 -23.07 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.86 -21.37 -1.50 [14C][18O]2 - [14C]H4(g) -31.21 -34.07 -2.86 [14C]H4 - [14C]O2(g) -14.50 -15.97 -1.47 [14C]O2 - [14C]O[18O](g) -16.88 -18.67 -1.79 [14C]O[18O] - [18O]2(g) -67.94 -70.23 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.03 -12.87 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.17 -7.47 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.96 -4.77 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.86 -10.17 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -18.25 -21.11 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.63 -13.78 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.94 -64.83 -2.89 O2 - O[18O](g) -64.64 -67.53 -2.89 O[18O] - - -Reaction step 68. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 68 3.4000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.16e-002 - Calcite 3.10e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.91e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.92e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.68e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.47e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.14e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 4.38e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.00e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.40e-015 8.52e-018 1.08e-013 - Ca[14C]O2[18O](s) 2.09e-017 5.25e-020 6.63e-016 - Ca[14C]O[18O]2(s) 4.29e-020 1.08e-022 1.36e-018 - Ca[14C][18O]3(s) 2.94e-023 7.37e-026 9.31e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9868 permil - R(13C) 1.11430e-002 -3.3287 permil - R(14C) 1.08720e-013 9.2458 pmc - R(18O) H2O(l) 1.99520e-003 -4.9883 permil - R(18O) OH- 1.92123e-003 -41.876 permil - R(18O) H3O+ 2.04133e-003 18.02 permil - R(13C) CO2(aq) 1.10632e-002 -10.461 permil - R(14C) CO2(aq) 1.07168e-013 9.1138 pmc - R(18O) CO2(aq) 2.07916e-003 36.886 permil - R(18O) HCO3- 1.99520e-003 -4.9883 permil - R(13C) HCO3- 1.11595e-002 -1.8526 permil - R(14C) HCO3- 1.09041e-013 9.2731 pmc - R(18O) CO3-2 1.99520e-003 -4.9883 permil - R(13C) CO3-2 1.11435e-002 -3.285 permil - R(14C) CO3-2 1.08728e-013 9.2465 pmc - R(13C) CH4(aq) 1.10632e-002 -10.461 permil - R(14C) CH4(aq) 1.07168e-013 9.1138 pmc - R(18O) Calcite 2.05264e-003 23.658 permil - R(13C) Calcite 1.11816e-002 0.12441 permil - R(14C) Calcite 1.09473e-013 9.3099 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6471e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.7097e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.521e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.507e-005 6.488e-005 - [14C] 6.349e-016 6.331e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.823 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.217e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.191e-020 - CH4 1.191e-020 1.193e-020 -19.924 -19.923 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.634e-014 - H2 3.317e-014 3.322e-014 -13.479 -13.479 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -65.425 -65.425 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -67.824 -67.824 0.001 (0) -[13C](-4) 1.318e-022 - [13C]H4 1.318e-022 1.320e-022 -21.880 -21.879 0.001 (0) -[13C](4) 6.507e-005 - H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.581e-008 4.589e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.121e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 1.277e-033 - [14C]H4 1.277e-033 1.279e-033 -32.894 -32.893 0.001 (0) -[14C](4) 6.349e-016 - H[14C]O3- 5.129e-016 4.692e-016 -15.290 -15.329 -0.039 (0) - [14C]O2 1.067e-016 1.069e-016 -15.972 -15.971 0.001 (0) - CaH[14C]O3+ 1.083e-017 9.935e-018 -16.965 -17.003 -0.037 (0) - H[14C][18O]O2- 1.023e-018 9.362e-019 -17.990 -18.029 -0.039 (0) - H[14C]O[18O]O- 1.023e-018 9.362e-019 -17.990 -18.029 -0.039 (0) - H[14C]O2[18O]- 1.023e-018 9.362e-019 -17.990 -18.029 -0.039 (0) - Ca[14C]O3 5.937e-019 5.947e-019 -18.226 -18.226 0.001 (0) - [14C]O[18O] 4.438e-019 4.445e-019 -18.353 -18.352 0.001 (0) - [14C]O3-2 3.046e-019 2.134e-019 -18.516 -18.671 -0.155 (0) - CaH[14C]O2[18O]+ 2.161e-020 1.982e-020 -19.665 -19.703 -0.037 (0) - CaH[14C][18O]O2+ 2.161e-020 1.982e-020 -19.665 -19.703 -0.037 (0) - CaH[14C]O[18O]O+ 2.161e-020 1.982e-020 -19.665 -19.703 -0.037 (0) - Ca[14C]O2[18O] 3.554e-021 3.560e-021 -20.449 -20.449 0.001 (0) - H[14C]O[18O]2- 2.042e-021 1.868e-021 -20.690 -20.729 -0.039 (0) - H[14C][18O]2O- 2.042e-021 1.868e-021 -20.690 -20.729 -0.039 (0) - H[14C][18O]O[18O]- 2.042e-021 1.868e-021 -20.690 -20.729 -0.039 (0) - [14C]O2[18O]-2 1.823e-021 1.277e-021 -20.739 -20.894 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -67.824 -67.824 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -70.825 -70.825 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.02 -21.88 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.87 -21.37 -1.50 [14C][18O]2 - [14C]H4(g) -30.03 -32.89 -2.86 [14C]H4 - [14C]O2(g) -14.50 -15.97 -1.47 [14C]O2 - [14C]O[18O](g) -16.88 -18.67 -1.79 [14C]O[18O] - [18O]2(g) -68.53 -70.82 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.03 -12.88 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.18 -7.48 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.97 -4.78 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.87 -10.18 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.06 -19.92 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.33 -13.48 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.53 -65.42 -2.89 O2 - O[18O](g) -65.23 -68.12 -2.89 O[18O] - - -Reaction step 69. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 69 3.4500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.21e-002 - Calcite 3.15e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.94e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.98e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.72e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.52e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.17e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 4.45e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.05e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.40e-015 8.30e-018 1.06e-013 - Ca[14C]O2[18O](s) 2.10e-017 5.11e-020 6.54e-016 - Ca[14C]O[18O]2(s) 4.30e-020 1.05e-022 1.34e-018 - Ca[14C][18O]3(s) 2.94e-023 7.18e-026 9.18e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9867 permil - R(13C) 1.11433e-002 -3.3031 permil - R(14C) 1.07286e-013 9.1238 pmc - R(18O) H2O(l) 1.99520e-003 -4.9882 permil - R(18O) OH- 1.92123e-003 -41.876 permil - R(18O) H3O+ 2.04133e-003 18.02 permil - R(13C) CO2(aq) 1.10635e-002 -10.436 permil - R(14C) CO2(aq) 1.05755e-013 8.9936 pmc - R(18O) CO2(aq) 2.07916e-003 36.886 permil - R(18O) HCO3- 1.99520e-003 -4.9882 permil - R(13C) HCO3- 1.11598e-002 -1.8269 permil - R(14C) HCO3- 1.07603e-013 9.1508 pmc - R(18O) CO3-2 1.99520e-003 -4.9882 permil - R(13C) CO3-2 1.11438e-002 -3.2594 permil - R(14C) CO3-2 1.07294e-013 9.1245 pmc - R(13C) CH4(aq) 1.10635e-002 -10.436 permil - R(14C) CH4(aq) 1.05755e-013 8.9936 pmc - R(18O) Calcite 2.05264e-003 23.658 permil - R(13C) Calcite 1.11819e-002 0.15009 permil - R(14C) Calcite 1.08029e-013 9.187 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.715e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 0 0 -Alpha 14C CH4(aq)/CO2(aq) 1 5.7732e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.508e-005 6.489e-005 - [14C] 6.265e-016 6.247e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.921 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.218e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 8 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 7.164e-020 - CH4 7.164e-020 7.176e-020 -19.145 -19.144 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.039e-013 - H2 5.194e-014 5.203e-014 -13.284 -13.284 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -65.815 -65.814 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.214 -68.213 0.001 (0) -[13C](-4) 7.926e-022 - [13C]H4 7.926e-022 7.939e-022 -21.101 -21.100 0.001 (0) -[13C](4) 6.508e-005 - H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.581e-008 4.589e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 7.576e-033 - [14C]H4 7.576e-033 7.588e-033 -32.121 -32.120 0.001 (0) -[14C](4) 6.265e-016 - H[14C]O3- 5.061e-016 4.630e-016 -15.296 -15.334 -0.039 (0) - [14C]O2 1.053e-016 1.055e-016 -15.978 -15.977 0.001 (0) - CaH[14C]O3+ 1.069e-017 9.804e-018 -16.971 -17.009 -0.037 (0) - H[14C][18O]O2- 1.010e-018 9.238e-019 -17.996 -18.034 -0.039 (0) - H[14C]O[18O]O- 1.010e-018 9.238e-019 -17.996 -18.034 -0.039 (0) - H[14C]O2[18O]- 1.010e-018 9.238e-019 -17.996 -18.034 -0.039 (0) - Ca[14C]O3 5.859e-019 5.869e-019 -18.232 -18.231 0.001 (0) - [14C]O[18O] 4.379e-019 4.386e-019 -18.359 -18.358 0.001 (0) - [14C]O3-2 3.006e-019 2.106e-019 -18.522 -18.677 -0.155 (0) - CaH[14C]O2[18O]+ 2.132e-020 1.956e-020 -19.671 -19.709 -0.037 (0) - CaH[14C][18O]O2+ 2.132e-020 1.956e-020 -19.671 -19.709 -0.037 (0) - CaH[14C]O[18O]O+ 2.132e-020 1.956e-020 -19.671 -19.709 -0.037 (0) - Ca[14C]O2[18O] 3.507e-021 3.513e-021 -20.455 -20.454 0.001 (0) - H[14C][18O]2O- 2.015e-021 1.843e-021 -20.696 -20.734 -0.039 (0) - H[14C][18O]O[18O]- 2.015e-021 1.843e-021 -20.696 -20.734 -0.039 (0) - H[14C]O[18O]2- 2.015e-021 1.843e-021 -20.696 -20.734 -0.039 (0) - [14C]O2[18O]-2 1.799e-021 1.260e-021 -20.745 -20.900 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.214 -68.213 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.215 -71.214 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.24 -21.10 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.87 -21.38 -1.50 [14C][18O]2 - [14C]H4(g) -29.26 -32.12 -2.86 [14C]H4 - [14C]O2(g) -14.51 -15.98 -1.47 [14C]O2 - [14C]O[18O](g) -16.89 -18.68 -1.79 [14C]O[18O] - [18O]2(g) -68.92 -71.21 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.04 -12.88 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.18 -7.48 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.97 -4.78 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.87 -10.18 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.28 -19.14 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.13 -13.28 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.92 -65.81 -2.89 O2 - O[18O](g) -65.62 -68.51 -2.89 O[18O] - - -Reaction step 70. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 70 3.5000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.26e-002 - Calcite 3.20e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.97e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.04e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.77e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.58e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.20e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 4.52e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.09e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.41e-015 8.08e-018 1.05e-013 - Ca[14C]O2[18O](s) 2.10e-017 4.98e-020 6.45e-016 - Ca[14C]O[18O]2(s) 4.31e-020 1.02e-022 1.32e-018 - Ca[14C][18O]3(s) 2.95e-023 6.99e-026 9.06e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9865 permil - R(13C) 1.11435e-002 -3.2782 permil - R(14C) 1.05889e-013 9.005 pmc - R(18O) H2O(l) 1.99520e-003 -4.988 permil - R(18O) OH- 1.92123e-003 -41.875 permil - R(18O) H3O+ 2.04133e-003 18.02 permil - R(13C) CO2(aq) 1.10638e-002 -10.411 permil - R(14C) CO2(aq) 1.04378e-013 8.8765 pmc - R(18O) CO2(aq) 2.07916e-003 36.886 permil - R(18O) HCO3- 1.99520e-003 -4.988 permil - R(13C) HCO3- 1.11601e-002 -1.802 permil - R(14C) HCO3- 1.06202e-013 9.0316 pmc - R(18O) CO3-2 1.99520e-003 -4.988 permil - R(13C) CO3-2 1.11440e-002 -3.2345 permil - R(14C) CO3-2 1.05897e-013 9.0057 pmc - R(13C) CH4(aq) 1.10638e-002 -10.411 permil - R(14C) CH4(aq) 1.04378e-013 8.8765 pmc - R(18O) Calcite 2.05264e-003 23.658 permil - R(13C) Calcite 1.11822e-002 0.1751 permil - R(14C) Calcite 1.06623e-013 9.0674 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6416e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.0214e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.2204e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.508e-005 6.489e-005 - [14C] 6.184e-016 6.166e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.845 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.218e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.781e-020 - CH4 1.781e-020 1.784e-020 -19.749 -19.749 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.335e-014 - H2 3.668e-014 3.674e-014 -13.436 -13.435 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -65.513 -65.512 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -67.912 -67.911 0.001 (0) -[13C](-4) 1.970e-022 - [13C]H4 1.970e-022 1.974e-022 -21.705 -21.705 0.001 (0) -[13C](4) 6.508e-005 - H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.581e-008 4.589e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 1.859e-033 - [14C]H4 1.859e-033 1.862e-033 -32.731 -32.730 0.001 (0) -[14C](4) 6.184e-016 - H[14C]O3- 4.995e-016 4.570e-016 -15.301 -15.340 -0.039 (0) - [14C]O2 1.039e-016 1.041e-016 -15.983 -15.983 0.001 (0) - CaH[14C]O3+ 1.055e-017 9.676e-018 -16.977 -17.014 -0.037 (0) - H[14C][18O]O2- 9.966e-019 9.118e-019 -18.001 -18.040 -0.039 (0) - H[14C]O[18O]O- 9.966e-019 9.118e-019 -18.001 -18.040 -0.039 (0) - H[14C]O2[18O]- 9.966e-019 9.118e-019 -18.001 -18.040 -0.039 (0) - Ca[14C]O3 5.783e-019 5.792e-019 -18.238 -18.237 0.001 (0) - [14C]O[18O] 4.322e-019 4.329e-019 -18.364 -18.364 0.001 (0) - [14C]O3-2 2.966e-019 2.078e-019 -18.528 -18.682 -0.155 (0) - CaH[14C]O2[18O]+ 2.105e-020 1.931e-020 -19.677 -19.714 -0.037 (0) - CaH[14C][18O]O2+ 2.105e-020 1.931e-020 -19.677 -19.714 -0.037 (0) - CaH[14C]O[18O]O+ 2.105e-020 1.931e-020 -19.677 -19.714 -0.037 (0) - Ca[14C]O2[18O] 3.461e-021 3.467e-021 -20.461 -20.460 0.001 (0) - H[14C][18O]O[18O]- 1.989e-021 1.819e-021 -20.701 -20.740 -0.039 (0) - H[14C]O[18O]2- 1.989e-021 1.819e-021 -20.701 -20.740 -0.039 (0) - H[14C][18O]2O- 1.989e-021 1.819e-021 -20.701 -20.740 -0.039 (0) - [14C]O2[18O]-2 1.776e-021 1.244e-021 -20.751 -20.905 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -67.912 -67.911 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -70.913 -70.912 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.84 -21.70 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.88 -21.38 -1.50 [14C][18O]2 - [14C]H4(g) -29.87 -32.73 -2.86 [14C]H4 - [14C]O2(g) -14.51 -15.98 -1.47 [14C]O2 - [14C]O[18O](g) -16.90 -18.68 -1.79 [14C]O[18O] - [18O]2(g) -68.62 -70.91 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.04 -12.89 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.19 -7.49 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.98 -4.79 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.88 -10.19 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.89 -19.75 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.28 -13.43 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.62 -65.51 -2.89 O2 - O[18O](g) -65.32 -68.21 -2.89 O[18O] - - -Reaction step 71. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 71 3.5500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.31e-002 - Calcite 3.25e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.00e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.11e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.81e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.63e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.24e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 4.59e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.14e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.42e-015 7.88e-018 1.03e-013 - Ca[14C]O2[18O](s) 2.11e-017 4.85e-020 6.37e-016 - Ca[14C]O[18O]2(s) 4.32e-020 9.96e-023 1.31e-018 - Ca[14C][18O]3(s) 2.96e-023 6.81e-026 8.95e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9864 permil - R(13C) 1.11438e-002 -3.2539 permil - R(14C) 1.04528e-013 8.8893 pmc - R(18O) H2O(l) 1.99520e-003 -4.9879 permil - R(18O) OH- 1.92123e-003 -41.875 permil - R(18O) H3O+ 2.04133e-003 18.02 permil - R(13C) CO2(aq) 1.10641e-002 -10.387 permil - R(14C) CO2(aq) 1.03036e-013 8.7624 pmc - R(18O) CO2(aq) 2.07916e-003 36.886 permil - R(18O) HCO3- 1.99520e-003 -4.9879 permil - R(13C) HCO3- 1.11603e-002 -1.7777 permil - R(14C) HCO3- 1.04837e-013 8.9156 pmc - R(18O) CO3-2 1.99520e-003 -4.9879 permil - R(13C) CO3-2 1.11443e-002 -3.2102 permil - R(14C) CO3-2 1.04536e-013 8.89 pmc - R(13C) CH4(aq) 1.10641e-002 -10.387 permil - R(14C) CH4(aq) 1.03036e-013 8.7624 pmc - R(18O) Calcite 2.05264e-003 23.659 permil - R(13C) Calcite 1.11824e-002 0.19946 permil - R(14C) Calcite 1.05253e-013 8.9509 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.1062e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6257e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.3101e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 9.1038e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.508e-005 6.489e-005 - [14C] 6.104e-016 6.087e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.952 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.220e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.266e-019 - CH4 1.266e-019 1.268e-019 -18.898 -18.897 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.198e-013 - H2 5.989e-014 5.998e-014 -13.223 -13.222 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -65.939 -65.938 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.338 -68.337 0.001 (0) -[13C](-4) 1.401e-021 - [13C]H4 1.401e-021 1.403e-021 -20.854 -20.853 0.001 (0) -[13C](4) 6.508e-005 - H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.582e-008 4.589e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.304e-032 - [14C]H4 1.304e-032 1.306e-032 -31.885 -31.884 0.001 (0) -[14C](4) 6.104e-016 - H[14C]O3- 4.931e-016 4.511e-016 -15.307 -15.346 -0.039 (0) - [14C]O2 1.026e-016 1.028e-016 -15.989 -15.988 0.001 (0) - CaH[14C]O3+ 1.041e-017 9.552e-018 -16.982 -17.020 -0.037 (0) - H[14C][18O]O2- 9.838e-019 9.001e-019 -18.007 -18.046 -0.039 (0) - H[14C]O[18O]O- 9.838e-019 9.001e-019 -18.007 -18.046 -0.039 (0) - H[14C]O2[18O]- 9.838e-019 9.001e-019 -18.007 -18.046 -0.039 (0) - Ca[14C]O3 5.708e-019 5.718e-019 -18.243 -18.243 0.001 (0) - [14C]O[18O] 4.267e-019 4.274e-019 -18.370 -18.369 0.001 (0) - [14C]O3-2 2.928e-019 2.051e-019 -18.533 -18.688 -0.155 (0) - CaH[14C]O2[18O]+ 2.078e-020 1.906e-020 -19.682 -19.720 -0.037 (0) - CaH[14C][18O]O2+ 2.078e-020 1.906e-020 -19.682 -19.720 -0.037 (0) - CaH[14C]O[18O]O+ 2.078e-020 1.906e-020 -19.682 -19.720 -0.037 (0) - Ca[14C]O2[18O] 3.417e-021 3.422e-021 -20.466 -20.466 0.001 (0) - H[14C]O[18O]2- 1.963e-021 1.796e-021 -20.707 -20.746 -0.039 (0) - H[14C][18O]2O- 1.963e-021 1.796e-021 -20.707 -20.746 -0.039 (0) - H[14C][18O]O[18O]- 1.963e-021 1.796e-021 -20.707 -20.746 -0.039 (0) - [14C]O2[18O]-2 1.753e-021 1.228e-021 -20.756 -20.911 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.338 -68.337 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.339 -71.338 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.99 -20.85 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.88 -21.39 -1.50 [14C][18O]2 - [14C]H4(g) -29.02 -31.88 -2.86 [14C]H4 - [14C]O2(g) -14.52 -15.99 -1.47 [14C]O2 - [14C]O[18O](g) -16.90 -18.69 -1.79 [14C]O[18O] - [18O]2(g) -69.05 -71.34 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.05 -12.89 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.20 -7.49 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.99 -4.79 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.88 -10.19 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.04 -18.90 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.07 -13.22 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.05 -65.94 -2.89 O2 - O[18O](g) -65.75 -68.64 -2.89 O[18O] - - -Reaction step 72. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 72 3.6000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.36e-002 - Calcite 3.30e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.03e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.17e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.85e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.69e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.27e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 4.66e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.19e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.43e-015 7.68e-018 1.02e-013 - Ca[14C]O2[18O](s) 2.11e-017 4.73e-020 6.29e-016 - Ca[14C]O[18O]2(s) 4.33e-020 9.70e-023 1.29e-018 - Ca[14C][18O]3(s) 2.96e-023 6.64e-026 8.83e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9862 permil - R(13C) 1.11441e-002 -3.2302 permil - R(14C) 1.03202e-013 8.7765 pmc - R(18O) H2O(l) 1.99520e-003 -4.9878 permil - R(18O) OH- 1.92123e-003 -41.875 permil - R(18O) H3O+ 2.04133e-003 18.02 permil - R(13C) CO2(aq) 1.10643e-002 -10.364 permil - R(14C) CO2(aq) 1.01729e-013 8.6512 pmc - R(18O) CO2(aq) 2.07916e-003 36.886 permil - R(18O) HCO3- 1.99520e-003 -4.9878 permil - R(13C) HCO3- 1.11606e-002 -1.754 permil - R(14C) HCO3- 1.03507e-013 8.8024 pmc - R(18O) CO3-2 1.99520e-003 -4.9878 permil - R(13C) CO3-2 1.11446e-002 -3.1865 permil - R(14C) CO3-2 1.03210e-013 8.7772 pmc - R(13C) CH4(aq) 1.10643e-002 -10.364 permil - R(14C) CH4(aq) 1.01729e-013 8.6512 pmc - R(18O) Calcite 2.05264e-003 23.659 permil - R(13C) Calcite 1.11827e-002 0.22321 permil - R(14C) Calcite 1.03917e-013 8.8373 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.3283e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.483e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.2212e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 5.9952e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.508e-005 6.489e-005 - [14C] 6.027e-016 6.009e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.018 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.223e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 4.255e-019 - CH4 4.255e-019 4.262e-019 -18.371 -18.370 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.622e-013 - H2 8.109e-014 8.122e-014 -13.091 -13.090 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.202 -66.201 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.601 -68.600 0.001 (0) -[13C](-4) 4.708e-021 - [13C]H4 4.708e-021 4.716e-021 -20.327 -20.326 0.001 (0) -[13C](4) 6.508e-005 - H[13C]O3- 5.249e-005 4.803e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.582e-008 4.589e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 4.329e-032 - [14C]H4 4.329e-032 4.336e-032 -31.364 -31.363 0.001 (0) -[14C](4) 6.027e-016 - H[14C]O3- 4.868e-016 4.454e-016 -15.313 -15.351 -0.039 (0) - [14C]O2 1.013e-016 1.015e-016 -15.994 -15.994 0.001 (0) - CaH[14C]O3+ 1.028e-017 9.431e-018 -16.988 -17.025 -0.037 (0) - H[14C][18O]O2- 9.714e-019 8.887e-019 -18.013 -18.051 -0.039 (0) - H[14C]O[18O]O- 9.714e-019 8.887e-019 -18.013 -18.051 -0.039 (0) - H[14C]O2[18O]- 9.714e-019 8.887e-019 -18.013 -18.051 -0.039 (0) - Ca[14C]O3 5.636e-019 5.645e-019 -18.249 -18.248 0.001 (0) - [14C]O[18O] 4.212e-019 4.219e-019 -18.375 -18.375 0.001 (0) - [14C]O3-2 2.891e-019 2.025e-019 -18.539 -18.693 -0.155 (0) - CaH[14C]O2[18O]+ 2.051e-020 1.882e-020 -19.688 -19.725 -0.037 (0) - CaH[14C][18O]O2+ 2.051e-020 1.882e-020 -19.688 -19.725 -0.037 (0) - CaH[14C]O[18O]O+ 2.051e-020 1.882e-020 -19.688 -19.725 -0.037 (0) - Ca[14C]O2[18O] 3.373e-021 3.379e-021 -20.472 -20.471 0.001 (0) - H[14C][18O]2O- 1.938e-021 1.773e-021 -20.713 -20.751 -0.039 (0) - H[14C][18O]O[18O]- 1.938e-021 1.773e-021 -20.713 -20.751 -0.039 (0) - H[14C]O[18O]2- 1.938e-021 1.773e-021 -20.713 -20.751 -0.039 (0) - [14C]O2[18O]-2 1.730e-021 1.212e-021 -20.762 -20.916 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.601 -68.600 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.602 -71.601 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.47 -20.33 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.89 -21.39 -1.50 [14C][18O]2 - [14C]H4(g) -28.50 -31.36 -2.86 [14C]H4 - [14C]O2(g) -14.52 -15.99 -1.47 [14C]O2 - [14C]O[18O](g) -16.91 -18.69 -1.79 [14C]O[18O] - [18O]2(g) -69.31 -71.60 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.05 -12.90 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.20 -7.50 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.99 -4.80 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.89 -10.20 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.51 -18.37 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.94 -13.09 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.31 -66.20 -2.89 O2 - O[18O](g) -66.01 -68.90 -2.89 O[18O] - - -Reaction step 73. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 73 3.6500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.41e-002 - Calcite 3.35e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.06e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.23e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.89e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.74e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.31e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 4.73e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.24e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.43e-015 7.48e-018 1.01e-013 - Ca[14C]O2[18O](s) 2.12e-017 4.61e-020 6.21e-016 - Ca[14C]O[18O]2(s) 4.34e-020 9.46e-023 1.27e-018 - Ca[14C][18O]3(s) 2.97e-023 6.47e-026 8.72e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9861 permil - R(13C) 1.11443e-002 -3.2072 permil - R(14C) 1.01909e-013 8.6665 pmc - R(18O) H2O(l) 1.99520e-003 -4.9876 permil - R(18O) OH- 1.92123e-003 -41.875 permil - R(18O) H3O+ 2.04133e-003 18.02 permil - R(13C) CO2(aq) 1.10646e-002 -10.341 permil - R(14C) CO2(aq) 1.00454e-013 8.5428 pmc - R(18O) CO2(aq) 2.07916e-003 36.887 permil - R(18O) HCO3- 1.99520e-003 -4.9876 permil - R(13C) HCO3- 1.11608e-002 -1.7309 permil - R(14C) HCO3- 1.02210e-013 8.6921 pmc - R(18O) CO3-2 1.99520e-003 -4.9876 permil - R(13C) CO3-2 1.11448e-002 -3.1635 permil - R(14C) CO3-2 1.01917e-013 8.6672 pmc - R(13C) CH4(aq) 1.10646e-002 -10.341 permil - R(14C) CH4(aq) 1.00454e-013 8.5428 pmc - R(18O) Calcite 2.05264e-003 23.659 permil - R(13C) Calcite 1.11830e-002 0.24636 permil - R(14C) Calcite 1.02615e-013 8.7266 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.58e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.4433e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.508e-005 6.489e-005 - [14C] 5.951e-016 5.934e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.993 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.224e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 2.687e-019 - CH4 2.687e-019 2.691e-019 -18.571 -18.570 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.446e-013 - H2 7.228e-014 7.240e-014 -13.141 -13.140 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.102 -66.101 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.501 -68.500 0.001 (0) -[13C](-4) 2.973e-021 - [13C]H4 2.973e-021 2.978e-021 -20.527 -20.526 0.001 (0) -[13C](4) 6.508e-005 - H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.582e-008 4.589e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 2.699e-032 - [14C]H4 2.699e-032 2.704e-032 -31.569 -31.568 0.001 (0) -[14C](4) 5.951e-016 - H[14C]O3- 4.807e-016 4.398e-016 -15.318 -15.357 -0.039 (0) - [14C]O2 1.000e-016 1.002e-016 -16.000 -15.999 0.001 (0) - CaH[14C]O3+ 1.015e-017 9.313e-018 -16.993 -17.031 -0.037 (0) - H[14C][18O]O2- 9.592e-019 8.775e-019 -18.018 -18.057 -0.039 (0) - H[14C]O[18O]O- 9.592e-019 8.775e-019 -18.018 -18.057 -0.039 (0) - H[14C]O2[18O]- 9.592e-019 8.775e-019 -18.018 -18.057 -0.039 (0) - Ca[14C]O3 5.565e-019 5.574e-019 -18.255 -18.254 0.001 (0) - [14C]O[18O] 4.160e-019 4.167e-019 -18.381 -18.380 0.001 (0) - [14C]O3-2 2.855e-019 2.000e-019 -18.544 -18.699 -0.155 (0) - CaH[14C]O2[18O]+ 2.025e-020 1.858e-020 -19.693 -19.731 -0.037 (0) - CaH[14C][18O]O2+ 2.025e-020 1.858e-020 -19.693 -19.731 -0.037 (0) - CaH[14C]O[18O]O+ 2.025e-020 1.858e-020 -19.693 -19.731 -0.037 (0) - Ca[14C]O2[18O] 3.331e-021 3.337e-021 -20.477 -20.477 0.001 (0) - H[14C][18O]O[18O]- 1.914e-021 1.751e-021 -20.718 -20.757 -0.039 (0) - H[14C]O[18O]2- 1.914e-021 1.751e-021 -20.718 -20.757 -0.039 (0) - H[14C][18O]2O- 1.914e-021 1.751e-021 -20.718 -20.757 -0.039 (0) - [14C]O2[18O]-2 1.709e-021 1.197e-021 -20.767 -20.922 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.501 -68.500 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.502 -71.501 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.67 -20.53 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.90 -21.40 -1.50 [14C][18O]2 - [14C]H4(g) -28.71 -31.57 -2.86 [14C]H4 - [14C]O2(g) -14.53 -16.00 -1.47 [14C]O2 - [14C]O[18O](g) -16.91 -18.70 -1.79 [14C]O[18O] - [18O]2(g) -69.21 -71.50 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.06 -12.90 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.21 -7.50 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.00 -4.80 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.89 -10.20 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.71 -18.57 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.99 -13.14 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.21 -66.10 -2.89 O2 - O[18O](g) -65.91 -68.80 -2.89 O[18O] - - -Reaction step 74. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 74 3.7000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.46e-002 - Calcite 3.40e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.09e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.29e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.94e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.80e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.34e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 4.80e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.28e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.44e-015 7.30e-018 9.96e-014 - Ca[14C]O2[18O](s) 2.12e-017 4.49e-020 6.13e-016 - Ca[14C]O[18O]2(s) 4.35e-020 9.23e-023 1.26e-018 - Ca[14C][18O]3(s) 2.98e-023 6.31e-026 8.61e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.986 permil - R(13C) 1.11446e-002 -3.1847 permil - R(14C) 1.00648e-013 8.5593 pmc - R(18O) H2O(l) 1.99520e-003 -4.9875 permil - R(18O) OH- 1.92123e-003 -41.875 permil - R(18O) H3O+ 2.04133e-003 18.02 permil - R(13C) CO2(aq) 1.10648e-002 -10.318 permil - R(14C) CO2(aq) 9.92111e-014 8.4371 pmc - R(18O) CO2(aq) 2.07917e-003 36.887 permil - R(18O) HCO3- 1.99520e-003 -4.9875 permil - R(13C) HCO3- 1.11611e-002 -1.7083 permil - R(14C) HCO3- 1.00945e-013 8.5846 pmc - R(18O) CO3-2 1.99520e-003 -4.9875 permil - R(13C) CO3-2 1.11451e-002 -3.141 permil - R(14C) CO3-2 1.00655e-013 8.5599 pmc - R(13C) CH4(aq) 1.10648e-002 -10.318 permil - R(14C) CH4(aq) 9.92111e-014 8.4371 pmc - R(18O) Calcite 2.05264e-003 23.659 permil - R(13C) Calcite 1.11832e-002 0.26894 permil - R(14C) Calcite 1.01345e-013 8.6186 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.3283e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.4961e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -4.1078e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.6542e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.508e-005 6.489e-005 - [14C] 5.878e-016 5.861e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.942 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.224e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.067e-019 - CH4 1.067e-019 1.069e-019 -18.972 -18.971 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.148e-013 - H2 5.738e-014 5.748e-014 -13.241 -13.241 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -65.901 -65.901 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.300 -68.300 0.001 (0) -[13C](-4) 1.181e-021 - [13C]H4 1.181e-021 1.183e-021 -20.928 -20.927 0.001 (0) -[13C](4) 6.508e-005 - H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.582e-008 4.589e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.059e-032 - [14C]H4 1.059e-032 1.060e-032 -31.975 -31.975 0.001 (0) -[14C](4) 5.878e-016 - H[14C]O3- 4.748e-016 4.344e-016 -15.323 -15.362 -0.039 (0) - [14C]O2 9.879e-017 9.896e-017 -16.005 -16.005 0.001 (0) - CaH[14C]O3+ 1.003e-017 9.197e-018 -16.999 -17.036 -0.037 (0) - H[14C][18O]O2- 9.473e-019 8.667e-019 -18.024 -18.062 -0.039 (0) - H[14C]O[18O]O- 9.473e-019 8.667e-019 -18.024 -18.062 -0.039 (0) - H[14C]O2[18O]- 9.473e-019 8.667e-019 -18.024 -18.062 -0.039 (0) - Ca[14C]O3 5.496e-019 5.505e-019 -18.260 -18.259 0.001 (0) - [14C]O[18O] 4.108e-019 4.115e-019 -18.386 -18.386 0.001 (0) - [14C]O3-2 2.820e-019 1.975e-019 -18.550 -18.704 -0.155 (0) - CaH[14C]O2[18O]+ 2.000e-020 1.835e-020 -19.699 -19.736 -0.037 (0) - CaH[14C][18O]O2+ 2.000e-020 1.835e-020 -19.699 -19.736 -0.037 (0) - CaH[14C]O[18O]O+ 2.000e-020 1.835e-020 -19.699 -19.736 -0.037 (0) - Ca[14C]O2[18O] 3.290e-021 3.295e-021 -20.483 -20.482 0.001 (0) - H[14C]O[18O]2- 1.890e-021 1.729e-021 -20.724 -20.762 -0.039 (0) - H[14C][18O]2O- 1.890e-021 1.729e-021 -20.724 -20.762 -0.039 (0) - H[14C][18O]O[18O]- 1.890e-021 1.729e-021 -20.724 -20.762 -0.039 (0) - [14C]O2[18O]-2 1.688e-021 1.182e-021 -20.773 -20.927 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.300 -68.300 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.301 -71.301 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.07 -20.93 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.90 -21.40 -1.50 [14C][18O]2 - [14C]H4(g) -29.11 -31.97 -2.86 [14C]H4 - [14C]O2(g) -14.54 -16.00 -1.47 [14C]O2 - [14C]O[18O](g) -16.92 -18.70 -1.79 [14C]O[18O] - [18O]2(g) -69.01 -71.30 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.06 -12.91 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.21 -7.51 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.00 -4.81 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.90 -10.21 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.11 -18.97 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.09 -13.24 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.01 -65.90 -2.89 O2 - O[18O](g) -65.71 -68.60 -2.89 O[18O] - - -Reaction step 75. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 75 3.7500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.51e-002 - Calcite 3.45e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.12e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.36e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.98e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.85e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.37e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 4.87e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.33e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.45e-015 7.12e-018 9.84e-014 - Ca[14C]O2[18O](s) 2.12e-017 4.38e-020 6.06e-016 - Ca[14C]O[18O]2(s) 4.36e-020 9.00e-023 1.24e-018 - Ca[14C][18O]3(s) 2.98e-023 6.16e-026 8.51e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9858 permil - R(13C) 1.11448e-002 -3.1627 permil - R(14C) 9.94173e-014 8.4547 pmc - R(18O) H2O(l) 1.99520e-003 -4.9873 permil - R(18O) OH- 1.92123e-003 -41.875 permil - R(18O) H3O+ 2.04133e-003 18.021 permil - R(13C) CO2(aq) 1.10651e-002 -10.297 permil - R(14C) CO2(aq) 9.79983e-014 8.334 pmc - R(18O) CO2(aq) 2.07917e-003 36.887 permil - R(18O) HCO3- 1.99520e-003 -4.9873 permil - R(13C) HCO3- 1.11613e-002 -1.6863 permil - R(14C) HCO3- 9.97109e-014 8.4796 pmc - R(18O) CO3-2 1.99520e-003 -4.9873 permil - R(13C) CO3-2 1.11453e-002 -3.119 permil - R(14C) CO3-2 9.94249e-014 8.4553 pmc - R(13C) CH4(aq) 1.10651e-002 -10.297 permil - R(14C) CH4(aq) 9.79983e-014 8.334 pmc - R(18O) Calcite 2.05264e-003 23.659 permil - R(13C) Calcite 1.11835e-002 0.29097 permil - R(14C) Calcite 1.00106e-013 8.5133 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6457e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -7.2164e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -9.3259e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.508e-005 6.489e-005 - [14C] 5.806e-016 5.789e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.018 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.222e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 11 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 4.300e-019 - CH4 4.300e-019 4.307e-019 -18.366 -18.366 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.626e-013 - H2 8.130e-014 8.144e-014 -13.090 -13.089 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.204 -66.203 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.603 -68.602 0.001 (0) -[13C](-4) 4.758e-021 - [13C]H4 4.758e-021 4.766e-021 -20.323 -20.322 0.001 (0) -[13C](4) 6.508e-005 - H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.582e-008 4.589e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 4.214e-032 - [14C]H4 4.214e-032 4.221e-032 -31.375 -31.375 0.001 (0) -[14C](4) 5.806e-016 - H[14C]O3- 4.690e-016 4.291e-016 -15.329 -15.367 -0.039 (0) - [14C]O2 9.759e-017 9.775e-017 -16.011 -16.010 0.001 (0) - CaH[14C]O3+ 9.904e-018 9.085e-018 -17.004 -17.042 -0.037 (0) - H[14C][18O]O2- 9.357e-019 8.561e-019 -18.029 -18.067 -0.039 (0) - H[14C]O[18O]O- 9.357e-019 8.561e-019 -18.029 -18.067 -0.039 (0) - H[14C]O2[18O]- 9.357e-019 8.561e-019 -18.029 -18.067 -0.039 (0) - Ca[14C]O3 5.429e-019 5.438e-019 -18.265 -18.265 0.001 (0) - [14C]O[18O] 4.058e-019 4.065e-019 -18.392 -18.391 0.001 (0) - [14C]O3-2 2.785e-019 1.951e-019 -18.555 -18.710 -0.155 (0) - CaH[14C]O2[18O]+ 1.976e-020 1.813e-020 -19.704 -19.742 -0.037 (0) - CaH[14C][18O]O2+ 1.976e-020 1.813e-020 -19.704 -19.742 -0.037 (0) - CaH[14C]O[18O]O+ 1.976e-020 1.813e-020 -19.704 -19.742 -0.037 (0) - Ca[14C]O2[18O] 3.250e-021 3.255e-021 -20.488 -20.487 0.001 (0) - H[14C][18O]2O- 1.867e-021 1.708e-021 -20.729 -20.768 -0.039 (0) - H[14C][18O]O[18O]- 1.867e-021 1.708e-021 -20.729 -20.768 -0.039 (0) - H[14C]O[18O]2- 1.867e-021 1.708e-021 -20.729 -20.768 -0.039 (0) - [14C]O2[18O]-2 1.667e-021 1.168e-021 -20.778 -20.933 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.603 -68.602 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.604 -71.603 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.46 -20.32 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.91 -21.41 -1.50 [14C][18O]2 - [14C]H4(g) -28.51 -31.37 -2.86 [14C]H4 - [14C]O2(g) -14.54 -16.01 -1.47 [14C]O2 - [14C]O[18O](g) -16.92 -18.71 -1.79 [14C]O[18O] - [18O]2(g) -69.31 -71.60 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.07 -12.92 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.22 -7.52 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.01 -4.82 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.91 -10.22 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.51 -18.37 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.94 -13.09 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.31 -66.20 -2.89 O2 - O[18O](g) -66.01 -68.90 -2.89 O[18O] - - -Reaction step 76. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 76 3.8000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.56e-002 - Calcite 3.49e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.15e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.42e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.02e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.91e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.41e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 4.94e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.38e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.46e-015 6.95e-018 9.72e-014 - Ca[14C]O2[18O](s) 2.13e-017 4.28e-020 5.99e-016 - Ca[14C]O[18O]2(s) 4.37e-020 8.78e-023 1.23e-018 - Ca[14C][18O]3(s) 2.99e-023 6.01e-026 8.41e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9857 permil - R(13C) 1.11451e-002 -3.1413 permil - R(14C) 9.82167e-014 8.3526 pmc - R(18O) H2O(l) 1.99520e-003 -4.9872 permil - R(18O) OH- 1.92123e-003 -41.875 permil - R(18O) H3O+ 2.04134e-003 18.021 permil - R(13C) CO2(aq) 1.10653e-002 -10.275 permil - R(14C) CO2(aq) 9.68149e-014 8.2333 pmc - R(18O) CO2(aq) 2.07917e-003 36.887 permil - R(18O) HCO3- 1.99520e-003 -4.9872 permil - R(13C) HCO3- 1.11616e-002 -1.6649 permil - R(14C) HCO3- 9.85068e-014 8.3772 pmc - R(18O) CO3-2 1.99520e-003 -4.9872 permil - R(13C) CO3-2 1.11456e-002 -3.0976 permil - R(14C) CO3-2 9.82243e-014 8.3532 pmc - R(13C) CH4(aq) 1.10653e-002 -10.275 permil - R(14C) CH4(aq) 9.68149e-014 8.2333 pmc - R(18O) Calcite 2.05264e-003 23.659 permil - R(13C) Calcite 1.11837e-002 0.31246 permil - R(14C) Calcite 9.88974e-014 8.4104 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7072e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 2.8866e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.9976e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.509e-005 6.490e-005 - [14C] 5.736e-016 5.719e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.042 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.221e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 6.625e-019 - CH4 6.625e-019 6.636e-019 -18.179 -18.178 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.812e-013 - H2 9.058e-014 9.073e-014 -13.043 -13.042 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.298 -66.297 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.697 -68.696 0.001 (0) -[13C](-4) 7.331e-021 - [13C]H4 7.331e-021 7.343e-021 -20.135 -20.134 0.001 (0) -[13C](4) 6.509e-005 - H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 6.414e-032 - [14C]H4 6.414e-032 6.425e-032 -31.193 -31.192 0.001 (0) -[14C](4) 5.736e-016 - H[14C]O3- 4.633e-016 4.239e-016 -15.334 -15.373 -0.039 (0) - [14C]O2 9.641e-017 9.657e-017 -16.016 -16.015 0.001 (0) - CaH[14C]O3+ 9.784e-018 8.975e-018 -17.009 -17.047 -0.037 (0) - H[14C][18O]O2- 9.244e-019 8.457e-019 -18.034 -18.073 -0.039 (0) - H[14C]O[18O]O- 9.244e-019 8.457e-019 -18.034 -18.073 -0.039 (0) - H[14C]O2[18O]- 9.244e-019 8.457e-019 -18.034 -18.073 -0.039 (0) - Ca[14C]O3 5.364e-019 5.372e-019 -18.271 -18.270 0.001 (0) - [14C]O[18O] 4.009e-019 4.016e-019 -18.397 -18.396 0.001 (0) - [14C]O3-2 2.751e-019 1.928e-019 -18.560 -18.715 -0.155 (0) - CaH[14C]O2[18O]+ 1.952e-020 1.791e-020 -19.709 -19.747 -0.037 (0) - CaH[14C][18O]O2+ 1.952e-020 1.791e-020 -19.709 -19.747 -0.037 (0) - CaH[14C]O[18O]O+ 1.952e-020 1.791e-020 -19.709 -19.747 -0.037 (0) - Ca[14C]O2[18O] 3.210e-021 3.216e-021 -20.493 -20.493 0.001 (0) - H[14C][18O]O[18O]- 1.844e-021 1.687e-021 -20.734 -20.773 -0.039 (0) - H[14C]O[18O]2- 1.844e-021 1.687e-021 -20.734 -20.773 -0.039 (0) - H[14C][18O]2O- 1.844e-021 1.687e-021 -20.734 -20.773 -0.039 (0) - [14C]O2[18O]-2 1.647e-021 1.154e-021 -20.783 -20.938 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.697 -68.696 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.698 -71.697 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.27 -20.13 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.91 -21.42 -1.50 [14C][18O]2 - [14C]H4(g) -28.33 -31.19 -2.86 [14C]H4 - [14C]O2(g) -14.55 -16.02 -1.47 [14C]O2 - [14C]O[18O](g) -16.93 -18.72 -1.79 [14C]O[18O] - [18O]2(g) -69.41 -71.70 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.08 -12.92 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.22 -7.52 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.01 -4.82 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.91 -10.22 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.32 -18.18 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.89 -13.04 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.40 -66.30 -2.89 O2 - O[18O](g) -66.10 -69.00 -2.89 O[18O] - - -Reaction step 77. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 77 3.8500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.61e-002 - Calcite 3.54e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.18e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.48e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.06e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.96e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.44e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 5.01e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.43e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.46e-015 6.78e-018 9.60e-014 - Ca[14C]O2[18O](s) 2.13e-017 4.18e-020 5.91e-016 - Ca[14C]O[18O]2(s) 4.38e-020 8.57e-023 1.21e-018 - Ca[14C][18O]3(s) 2.99e-023 5.87e-026 8.31e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9856 permil - R(13C) 1.11453e-002 -3.1204 permil - R(14C) 9.70448e-014 8.2529 pmc - R(18O) H2O(l) 1.99520e-003 -4.9871 permil - R(18O) OH- 1.92123e-003 -41.875 permil - R(18O) H3O+ 2.04134e-003 18.021 permil - R(13C) CO2(aq) 1.10656e-002 -10.255 permil - R(14C) CO2(aq) 9.56597e-014 8.1351 pmc - R(18O) CO2(aq) 2.07917e-003 36.887 permil - R(18O) HCO3- 1.99520e-003 -4.9871 permil - R(13C) HCO3- 1.11618e-002 -1.644 permil - R(14C) HCO3- 9.73314e-014 8.2773 pmc - R(18O) CO3-2 1.99520e-003 -4.9871 permil - R(13C) CO3-2 1.11458e-002 -3.0767 permil - R(14C) CO3-2 9.70523e-014 8.2535 pmc - R(13C) CH4(aq) 1.10656e-002 -10.255 permil - R(14C) CH4(aq) 9.56597e-014 8.1351 pmc - R(18O) Calcite 2.05264e-003 23.659 permil - R(13C) Calcite 1.11839e-002 0.33345 permil - R(14C) Calcite 9.77174e-014 8.3101 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.6613e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6634e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -3.3307e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -3.3307e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.509e-005 6.490e-005 - [14C] 5.667e-016 5.651e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.045 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.219e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 7.017e-019 - CH4 7.017e-019 7.028e-019 -18.154 -18.153 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.838e-013 - H2 9.189e-014 9.204e-014 -13.037 -13.036 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.310 -66.310 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.709 -68.709 0.001 (0) -[13C](-4) 7.765e-021 - [13C]H4 7.765e-021 7.777e-021 -20.110 -20.109 0.001 (0) -[13C](4) 6.509e-005 - H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 6.712e-032 - [14C]H4 6.712e-032 6.723e-032 -31.173 -31.172 0.001 (0) -[14C](4) 5.667e-016 - H[14C]O3- 4.578e-016 4.188e-016 -15.339 -15.378 -0.039 (0) - [14C]O2 9.526e-017 9.541e-017 -16.021 -16.020 0.001 (0) - CaH[14C]O3+ 9.667e-018 8.868e-018 -17.015 -17.052 -0.037 (0) - H[14C][18O]O2- 9.134e-019 8.356e-019 -18.039 -18.078 -0.039 (0) - H[14C]O[18O]O- 9.134e-019 8.356e-019 -18.039 -18.078 -0.039 (0) - H[14C]O2[18O]- 9.134e-019 8.356e-019 -18.039 -18.078 -0.039 (0) - Ca[14C]O3 5.300e-019 5.308e-019 -18.276 -18.275 0.001 (0) - [14C]O[18O] 3.961e-019 3.968e-019 -18.402 -18.401 0.001 (0) - [14C]O3-2 2.719e-019 1.905e-019 -18.566 -18.720 -0.155 (0) - CaH[14C]O2[18O]+ 1.929e-020 1.769e-020 -19.715 -19.752 -0.037 (0) - CaH[14C][18O]O2+ 1.929e-020 1.769e-020 -19.715 -19.752 -0.037 (0) - CaH[14C]O[18O]O+ 1.929e-020 1.769e-020 -19.715 -19.752 -0.037 (0) - Ca[14C]O2[18O] 3.172e-021 3.177e-021 -20.499 -20.498 0.001 (0) - H[14C]O[18O]2- 1.822e-021 1.667e-021 -20.739 -20.778 -0.039 (0) - H[14C][18O]2O- 1.822e-021 1.667e-021 -20.739 -20.778 -0.039 (0) - H[14C][18O]O[18O]- 1.822e-021 1.667e-021 -20.739 -20.778 -0.039 (0) - [14C]O2[18O]-2 1.627e-021 1.140e-021 -20.789 -20.943 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.709 -68.709 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.710 -71.710 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.25 -20.11 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.92 -21.42 -1.50 [14C][18O]2 - [14C]H4(g) -28.31 -31.17 -2.86 [14C]H4 - [14C]O2(g) -14.55 -16.02 -1.47 [14C]O2 - [14C]O[18O](g) -16.93 -18.72 -1.79 [14C]O[18O] - [18O]2(g) -69.42 -71.71 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.08 -12.93 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.23 -7.53 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.02 -4.83 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.92 -10.23 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.29 -18.15 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.89 -13.04 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.42 -66.31 -2.89 O2 - O[18O](g) -66.12 -69.01 -2.89 O[18O] - - -Reaction step 78. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 78 3.9000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.66e-002 - Calcite 3.59e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.21e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.54e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.11e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.02e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.47e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 5.08e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.48e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.47e-015 6.62e-018 9.49e-014 - Ca[14C]O2[18O](s) 2.14e-017 4.08e-020 5.84e-016 - Ca[14C]O[18O]2(s) 4.39e-020 8.37e-023 1.20e-018 - Ca[14C][18O]3(s) 3.00e-023 5.73e-026 8.21e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9854 permil - R(13C) 1.11455e-002 -3.1 permil - R(14C) 9.59005e-014 8.1556 pmc - R(18O) H2O(l) 1.99520e-003 -4.9869 permil - R(18O) OH- 1.92123e-003 -41.874 permil - R(18O) H3O+ 2.04134e-003 18.021 permil - R(13C) CO2(aq) 1.10658e-002 -10.234 permil - R(14C) CO2(aq) 9.45318e-014 8.0392 pmc - R(18O) CO2(aq) 2.07917e-003 36.887 permil - R(18O) HCO3- 1.99520e-003 -4.9869 permil - R(13C) HCO3- 1.11620e-002 -1.6235 permil - R(14C) HCO3- 9.61837e-014 8.1797 pmc - R(18O) CO3-2 1.99520e-003 -4.9869 permil - R(13C) CO3-2 1.11460e-002 -3.0563 permil - R(14C) CO3-2 9.59079e-014 8.1562 pmc - R(13C) CH4(aq) 1.10658e-002 -10.234 permil - R(14C) CH4(aq) 9.45318e-014 8.0392 pmc - R(18O) Calcite 2.05264e-003 23.66 permil - R(13C) Calcite 1.11842e-002 0.35394 permil - R(14C) Calcite 9.65651e-014 8.2121 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.6605e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7176e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.199e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 5.7732e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.509e-005 6.490e-005 - [14C] 5.600e-016 5.584e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.067 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.221e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.054e-018 - CH4 1.054e-018 1.056e-018 -17.977 -17.976 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.035e-013 - H2 1.017e-013 1.019e-013 -12.993 -12.992 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.399 -66.398 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.798 -68.797 0.001 (0) -[13C](-4) 1.166e-020 - [13C]H4 1.166e-020 1.168e-020 -19.933 -19.933 0.001 (0) -[13C](4) 6.509e-005 - H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 9.963e-032 - [14C]H4 9.963e-032 9.979e-032 -31.002 -31.001 0.001 (0) -[14C](4) 5.600e-016 - H[14C]O3- 4.524e-016 4.139e-016 -15.344 -15.383 -0.039 (0) - [14C]O2 9.414e-017 9.429e-017 -16.026 -16.026 0.001 (0) - CaH[14C]O3+ 9.553e-018 8.763e-018 -17.020 -17.057 -0.037 (0) - H[14C][18O]O2- 9.026e-019 8.258e-019 -18.044 -18.083 -0.039 (0) - H[14C]O[18O]O- 9.026e-019 8.258e-019 -18.044 -18.083 -0.039 (0) - H[14C]O2[18O]- 9.026e-019 8.258e-019 -18.044 -18.083 -0.039 (0) - Ca[14C]O3 5.237e-019 5.246e-019 -18.281 -18.280 0.001 (0) - [14C]O[18O] 3.914e-019 3.921e-019 -18.407 -18.407 0.001 (0) - [14C]O3-2 2.687e-019 1.882e-019 -18.571 -18.725 -0.155 (0) - CaH[14C]O2[18O]+ 1.906e-020 1.748e-020 -19.720 -19.757 -0.037 (0) - CaH[14C][18O]O2+ 1.906e-020 1.748e-020 -19.720 -19.757 -0.037 (0) - CaH[14C]O[18O]O+ 1.906e-020 1.748e-020 -19.720 -19.757 -0.037 (0) - Ca[14C]O2[18O] 3.135e-021 3.140e-021 -20.504 -20.503 0.001 (0) - H[14C][18O]2O- 1.801e-021 1.648e-021 -20.745 -20.783 -0.039 (0) - H[14C][18O]O[18O]- 1.801e-021 1.648e-021 -20.745 -20.783 -0.039 (0) - H[14C]O[18O]2- 1.801e-021 1.648e-021 -20.745 -20.783 -0.039 (0) - [14C]O2[18O]-2 1.608e-021 1.127e-021 -20.794 -20.948 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.798 -68.797 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.799 -71.798 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.07 -19.93 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.92 -21.43 -1.50 [14C][18O]2 - [14C]H4(g) -28.14 -31.00 -2.86 [14C]H4 - [14C]O2(g) -14.56 -16.03 -1.47 [14C]O2 - [14C]O[18O](g) -16.94 -18.73 -1.79 [14C]O[18O] - [18O]2(g) -69.51 -71.80 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.09 -12.93 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.23 -7.53 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.02 -4.83 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.92 -10.23 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.12 -17.98 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.84 -12.99 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.51 -66.40 -2.89 O2 - O[18O](g) -66.21 -69.10 -2.89 O[18O] - - -Reaction step 79. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 79 3.9500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.71e-002 - Calcite 3.64e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.24e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.60e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.15e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.07e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.51e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 5.15e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.52e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.48e-015 6.47e-018 9.38e-014 - Ca[14C]O2[18O](s) 2.14e-017 3.98e-020 5.78e-016 - Ca[14C]O[18O]2(s) 4.39e-020 8.18e-023 1.19e-018 - Ca[14C][18O]3(s) 3.01e-023 5.59e-026 8.11e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9853 permil - R(13C) 1.11458e-002 -3.08 permil - R(14C) 9.47829e-014 8.0605 pmc - R(18O) H2O(l) 1.99520e-003 -4.9868 permil - R(18O) OH- 1.92123e-003 -41.874 permil - R(18O) H3O+ 2.04134e-003 18.021 permil - R(13C) CO2(aq) 1.10660e-002 -10.215 permil - R(14C) CO2(aq) 9.34301e-014 7.9455 pmc - R(18O) CO2(aq) 2.07917e-003 36.887 permil - R(18O) HCO3- 1.99520e-003 -4.9868 permil - R(13C) HCO3- 1.11623e-002 -1.6035 permil - R(14C) HCO3- 9.50628e-014 8.0843 pmc - R(18O) CO3-2 1.99520e-003 -4.9868 permil - R(13C) CO3-2 1.11463e-002 -3.0363 permil - R(14C) CO3-2 9.47902e-014 8.0612 pmc - R(13C) CH4(aq) 1.10660e-002 -10.215 permil - R(14C) CH4(aq) 9.34301e-014 7.9455 pmc - R(18O) Calcite 2.05264e-003 23.66 permil - R(13C) Calcite 1.11844e-002 0.37395 permil - R(14C) Calcite 9.54398e-014 8.1164 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 2.2204e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5075e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -3.1086e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -3.1086e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.509e-005 6.490e-005 - [14C] 5.535e-016 5.519e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.080 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.220e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.350e-018 - CH4 1.350e-018 1.352e-018 -17.870 -17.869 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.164e-013 - H2 1.082e-013 1.084e-013 -12.966 -12.965 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.453 -66.452 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.852 -68.851 0.001 (0) -[13C](-4) 1.494e-020 - [13C]H4 1.494e-020 1.497e-020 -19.826 -19.825 0.001 (0) -[13C](4) 6.509e-005 - H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-007 9.583e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.583e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.583e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.261e-031 - [14C]H4 1.261e-031 1.264e-031 -30.899 -30.898 0.001 (0) -[14C](4) 5.535e-016 - H[14C]O3- 4.471e-016 4.091e-016 -15.350 -15.388 -0.039 (0) - [14C]O2 9.304e-017 9.319e-017 -16.031 -16.031 0.001 (0) - CaH[14C]O3+ 9.442e-018 8.661e-018 -17.025 -17.062 -0.037 (0) - H[14C][18O]O2- 8.921e-019 8.162e-019 -18.050 -18.088 -0.039 (0) - H[14C]O[18O]O- 8.921e-019 8.162e-019 -18.050 -18.088 -0.039 (0) - H[14C]O2[18O]- 8.921e-019 8.162e-019 -18.050 -18.088 -0.039 (0) - Ca[14C]O3 5.176e-019 5.185e-019 -18.286 -18.285 0.001 (0) - [14C]O[18O] 3.869e-019 3.875e-019 -18.412 -18.412 0.001 (0) - [14C]O3-2 2.655e-019 1.860e-019 -18.576 -18.730 -0.155 (0) - CaH[14C]O2[18O]+ 1.884e-020 1.728e-020 -19.725 -19.762 -0.037 (0) - CaH[14C][18O]O2+ 1.884e-020 1.728e-020 -19.725 -19.762 -0.037 (0) - CaH[14C]O[18O]O+ 1.884e-020 1.728e-020 -19.725 -19.762 -0.037 (0) - Ca[14C]O2[18O] 3.098e-021 3.103e-021 -20.509 -20.508 0.001 (0) - H[14C][18O]O[18O]- 1.780e-021 1.628e-021 -20.750 -20.788 -0.039 (0) - H[14C]O[18O]2- 1.780e-021 1.628e-021 -20.750 -20.788 -0.039 (0) - H[14C][18O]2O- 1.780e-021 1.628e-021 -20.750 -20.788 -0.039 (0) - [14C]O2[18O]-2 1.589e-021 1.113e-021 -20.799 -20.953 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.852 -68.851 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.853 -71.852 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.96 -19.82 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.93 -21.43 -1.50 [14C][18O]2 - [14C]H4(g) -28.04 -30.90 -2.86 [14C]H4 - [14C]O2(g) -14.56 -16.03 -1.47 [14C]O2 - [14C]O[18O](g) -16.94 -18.73 -1.79 [14C]O[18O] - [18O]2(g) -69.56 -71.85 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.09 -12.94 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.24 -7.54 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.03 -4.84 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.93 -10.24 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.01 -17.87 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.81 -12.96 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.56 -66.45 -2.89 O2 - O[18O](g) -66.26 -69.15 -2.89 O[18O] - - -Reaction step 80. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 80 4.0000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.76e-002 - Calcite 3.69e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.27e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.67e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.19e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.13e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.54e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 5.22e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.57e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.48e-015 6.32e-018 9.27e-014 - Ca[14C]O2[18O](s) 2.14e-017 3.89e-020 5.71e-016 - Ca[14C]O[18O]2(s) 4.40e-020 7.99e-023 1.17e-018 - Ca[14C][18O]3(s) 3.01e-023 5.47e-026 8.02e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9851 permil - R(13C) 1.11460e-002 -3.0605 permil - R(14C) 9.36910e-014 7.9677 pmc - R(18O) H2O(l) 1.99520e-003 -4.9867 permil - R(18O) OH- 1.92123e-003 -41.874 permil - R(18O) H3O+ 2.04134e-003 18.021 permil - R(13C) CO2(aq) 1.10662e-002 -10.195 permil - R(14C) CO2(aq) 9.23538e-014 7.854 pmc - R(18O) CO2(aq) 2.07917e-003 36.888 permil - R(18O) HCO3- 1.99520e-003 -4.9867 permil - R(13C) HCO3- 1.11625e-002 -1.584 permil - R(14C) HCO3- 9.39677e-014 7.9912 pmc - R(18O) CO3-2 1.99520e-003 -4.9867 permil - R(13C) CO3-2 1.11465e-002 -3.0168 permil - R(14C) CO3-2 9.36982e-014 7.9683 pmc - R(13C) CH4(aq) 1.10662e-002 -10.195 permil - R(14C) CH4(aq) 9.23538e-014 7.854 pmc - R(18O) Calcite 2.05264e-003 23.66 permil - R(13C) Calcite 1.11846e-002 0.3935 permil - R(14C) Calcite 9.43404e-014 8.0229 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.3323e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7102e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -2.2204e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 5.7732e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.509e-005 6.490e-005 - [14C] 5.471e-016 5.455e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.090 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.219e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.618e-018 - CH4 1.618e-018 1.621e-018 -17.791 -17.790 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.265e-013 - H2 1.132e-013 1.134e-013 -12.946 -12.945 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.492 -66.491 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.891 -68.890 0.001 (0) -[13C](-4) 1.791e-020 - [13C]H4 1.791e-020 1.794e-020 -19.747 -19.746 0.001 (0) -[13C](4) 6.509e-005 - H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.495e-031 - [14C]H4 1.495e-031 1.497e-031 -30.825 -30.825 0.001 (0) -[14C](4) 5.471e-016 - H[14C]O3- 4.420e-016 4.044e-016 -15.355 -15.393 -0.039 (0) - [14C]O2 9.197e-017 9.212e-017 -16.036 -16.036 0.001 (0) - CaH[14C]O3+ 9.333e-018 8.562e-018 -17.030 -17.067 -0.037 (0) - H[14C][18O]O2- 8.818e-019 8.068e-019 -18.055 -18.093 -0.039 (0) - H[14C]O[18O]O- 8.818e-019 8.068e-019 -18.055 -18.093 -0.039 (0) - H[14C]O2[18O]- 8.818e-019 8.068e-019 -18.055 -18.093 -0.039 (0) - Ca[14C]O3 5.116e-019 5.125e-019 -18.291 -18.290 0.001 (0) - [14C]O[18O] 3.824e-019 3.831e-019 -18.417 -18.417 0.001 (0) - [14C]O3-2 2.625e-019 1.839e-019 -18.581 -18.735 -0.155 (0) - CaH[14C]O2[18O]+ 1.862e-020 1.708e-020 -19.730 -19.767 -0.037 (0) - CaH[14C][18O]O2+ 1.862e-020 1.708e-020 -19.730 -19.767 -0.037 (0) - CaH[14C]O[18O]O+ 1.862e-020 1.708e-020 -19.730 -19.767 -0.037 (0) - Ca[14C]O2[18O] 3.063e-021 3.068e-021 -20.514 -20.513 0.001 (0) - H[14C]O[18O]2- 1.759e-021 1.610e-021 -20.755 -20.793 -0.039 (0) - H[14C][18O]2O- 1.759e-021 1.610e-021 -20.755 -20.793 -0.039 (0) - H[14C][18O]O[18O]- 1.759e-021 1.610e-021 -20.755 -20.793 -0.039 (0) - [14C]O2[18O]-2 1.571e-021 1.101e-021 -20.804 -20.958 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.891 -68.890 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.892 -71.891 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.89 -19.75 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.93 -21.44 -1.50 [14C][18O]2 - [14C]H4(g) -27.96 -30.82 -2.86 [14C]H4 - [14C]O2(g) -14.57 -16.04 -1.47 [14C]O2 - [14C]O[18O](g) -16.95 -18.74 -1.79 [14C]O[18O] - [18O]2(g) -69.60 -71.89 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.10 -12.94 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.24 -7.54 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.03 -4.84 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.93 -10.24 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.93 -17.79 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.80 -12.95 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.60 -66.49 -2.89 O2 - O[18O](g) -66.30 -69.19 -2.89 O[18O] - - -Reaction step 81. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 81 4.0500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.81e-002 - Calcite 3.74e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.30e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.73e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.23e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.18e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.58e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 5.29e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.62e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.49e-015 6.17e-018 9.17e-014 - Ca[14C]O2[18O](s) 2.15e-017 3.80e-020 5.64e-016 - Ca[14C]O[18O]2(s) 4.41e-020 7.81e-023 1.16e-018 - Ca[14C][18O]3(s) 3.02e-023 5.34e-026 7.93e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.985 permil - R(13C) 1.11462e-002 -3.0415 permil - R(14C) 9.26240e-014 7.8769 pmc - R(18O) H2O(l) 1.99520e-003 -4.9865 permil - R(18O) OH- 1.92123e-003 -41.874 permil - R(18O) H3O+ 2.04134e-003 18.021 permil - R(13C) CO2(aq) 1.10664e-002 -10.176 permil - R(14C) CO2(aq) 9.13021e-014 7.7645 pmc - R(18O) CO2(aq) 2.07917e-003 36.888 permil - R(18O) HCO3- 1.99520e-003 -4.9865 permil - R(13C) HCO3- 1.11627e-002 -1.565 permil - R(14C) HCO3- 9.28976e-014 7.9002 pmc - R(18O) CO3-2 1.99520e-003 -4.9865 permil - R(13C) CO3-2 1.11467e-002 -2.9978 permil - R(14C) CO3-2 9.26312e-014 7.8776 pmc - R(13C) CH4(aq) 1.10664e-002 -10.176 permil - R(14C) CH4(aq) 9.13021e-014 7.7645 pmc - R(18O) Calcite 2.05264e-003 23.66 permil - R(13C) Calcite 1.11848e-002 0.4126 permil - R(14C) Calcite 9.32660e-014 7.9315 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 4.4409e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6253e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 3.5527e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -9.992e-013 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.509e-005 6.490e-005 - [14C] 5.409e-016 5.393e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.980 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.216e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 2.146e-019 - CH4 2.146e-019 2.150e-019 -18.668 -18.668 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.367e-013 - H2 6.834e-014 6.845e-014 -13.165 -13.165 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.053 -66.052 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.452 -68.451 0.001 (0) -[13C](-4) 2.375e-021 - [13C]H4 2.375e-021 2.379e-021 -20.624 -20.624 0.001 (0) -[13C](4) 6.509e-005 - H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.960e-032 - [14C]H4 1.960e-032 1.963e-032 -31.708 -31.707 0.001 (0) -[14C](4) 5.409e-016 - H[14C]O3- 4.369e-016 3.997e-016 -15.360 -15.398 -0.039 (0) - [14C]O2 9.092e-017 9.107e-017 -16.041 -16.041 0.001 (0) - CaH[14C]O3+ 9.227e-018 8.464e-018 -17.035 -17.072 -0.037 (0) - H[14C][18O]O2- 8.718e-019 7.976e-019 -18.060 -18.098 -0.039 (0) - H[14C]O[18O]O- 8.718e-019 7.976e-019 -18.060 -18.098 -0.039 (0) - H[14C]O2[18O]- 8.718e-019 7.976e-019 -18.060 -18.098 -0.039 (0) - Ca[14C]O3 5.058e-019 5.067e-019 -18.296 -18.295 0.001 (0) - [14C]O[18O] 3.781e-019 3.787e-019 -18.422 -18.422 0.001 (0) - [14C]O3-2 2.595e-019 1.818e-019 -18.586 -18.740 -0.155 (0) - CaH[14C]O2[18O]+ 1.841e-020 1.689e-020 -19.735 -19.772 -0.037 (0) - CaH[14C][18O]O2+ 1.841e-020 1.689e-020 -19.735 -19.772 -0.037 (0) - CaH[14C]O[18O]O+ 1.841e-020 1.689e-020 -19.735 -19.772 -0.037 (0) - Ca[14C]O2[18O] 3.028e-021 3.033e-021 -20.519 -20.518 0.001 (0) - H[14C][18O]2O- 1.739e-021 1.591e-021 -20.760 -20.798 -0.039 (0) - H[14C][18O]O[18O]- 1.739e-021 1.591e-021 -20.760 -20.798 -0.039 (0) - H[14C]O[18O]2- 1.739e-021 1.591e-021 -20.760 -20.798 -0.039 (0) - [14C]O2[18O]-2 1.553e-021 1.088e-021 -20.809 -20.963 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.452 -68.451 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.453 -71.453 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.76 -20.62 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.94 -21.44 -1.50 [14C][18O]2 - [14C]H4(g) -28.85 -31.71 -2.86 [14C]H4 - [14C]O2(g) -14.57 -16.04 -1.47 [14C]O2 - [14C]O[18O](g) -16.95 -18.74 -1.79 [14C]O[18O] - [18O]2(g) -69.16 -71.45 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.10 -12.95 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.25 -7.55 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.04 -4.85 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.94 -10.25 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.81 -18.67 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.01 -13.16 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.16 -66.05 -2.89 O2 - O[18O](g) -65.86 -68.75 -2.89 O[18O] - - -Reaction step 82. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 82 4.1000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.86e-002 - Calcite 3.79e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.33e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.79e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.28e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.24e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.61e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 5.36e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.67e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.49e-015 6.04e-018 9.06e-014 - Ca[14C]O2[18O](s) 2.15e-017 3.72e-020 5.58e-016 - Ca[14C]O[18O]2(s) 4.42e-020 7.63e-023 1.15e-018 - Ca[14C][18O]3(s) 3.02e-023 5.22e-026 7.84e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9849 permil - R(13C) 1.11464e-002 -3.0229 permil - R(14C) 9.15811e-014 7.7882 pmc - R(18O) H2O(l) 1.99520e-003 -4.9864 permil - R(18O) OH- 1.92123e-003 -41.874 permil - R(18O) H3O+ 2.04134e-003 18.022 permil - R(13C) CO2(aq) 1.10666e-002 -10.158 permil - R(14C) CO2(aq) 9.02740e-014 7.6771 pmc - R(18O) CO2(aq) 2.07917e-003 36.888 permil - R(18O) HCO3- 1.99520e-003 -4.9864 permil - R(13C) HCO3- 1.11629e-002 -1.5463 permil - R(14C) HCO3- 9.18516e-014 7.8113 pmc - R(18O) CO3-2 1.99520e-003 -4.9864 permil - R(13C) CO3-2 1.11469e-002 -2.9792 permil - R(14C) CO3-2 9.15881e-014 7.7888 pmc - R(13C) CH4(aq) 1.10666e-002 -10.158 permil - R(14C) CH4(aq) 9.02740e-014 7.6771 pmc - R(18O) Calcite 2.05264e-003 23.66 permil - R(13C) Calcite 1.11850e-002 0.43128 permil - R(14C) Calcite 9.22158e-014 7.8422 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.6613e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6521e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.9984e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.7764e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.509e-005 6.490e-005 - [14C] 5.348e-016 5.333e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.896 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.216e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 4.540e-020 - CH4 4.540e-020 4.548e-020 -19.343 -19.342 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 9.269e-014 - H2 4.635e-014 4.642e-014 -13.334 -13.333 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -65.716 -65.715 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.115 -68.114 0.001 (0) -[13C](-4) 5.025e-022 - [13C]H4 5.025e-022 5.033e-022 -21.299 -21.298 0.001 (0) -[13C](4) 6.509e-005 - H[13C]O3- 5.250e-005 4.804e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 4.099e-033 - [14C]H4 4.099e-033 4.105e-033 -32.387 -32.387 0.001 (0) -[14C](4) 5.348e-016 - H[14C]O3- 4.320e-016 3.952e-016 -15.364 -15.403 -0.039 (0) - [14C]O2 8.990e-017 9.004e-017 -16.046 -16.046 0.001 (0) - CaH[14C]O3+ 9.123e-018 8.369e-018 -17.040 -17.077 -0.037 (0) - H[14C][18O]O2- 8.620e-019 7.886e-019 -18.065 -18.103 -0.039 (0) - H[14C]O[18O]O- 8.620e-019 7.886e-019 -18.065 -18.103 -0.039 (0) - H[14C]O2[18O]- 8.620e-019 7.886e-019 -18.065 -18.103 -0.039 (0) - Ca[14C]O3 5.001e-019 5.009e-019 -18.301 -18.300 0.001 (0) - [14C]O[18O] 3.738e-019 3.744e-019 -18.427 -18.427 0.001 (0) - [14C]O3-2 2.566e-019 1.797e-019 -18.591 -18.745 -0.155 (0) - CaH[14C]O2[18O]+ 1.820e-020 1.670e-020 -19.740 -19.777 -0.037 (0) - CaH[14C][18O]O2+ 1.820e-020 1.670e-020 -19.740 -19.777 -0.037 (0) - CaH[14C]O[18O]O+ 1.820e-020 1.670e-020 -19.740 -19.777 -0.037 (0) - Ca[14C]O2[18O] 2.994e-021 2.998e-021 -20.524 -20.523 0.001 (0) - H[14C][18O]O[18O]- 1.720e-021 1.573e-021 -20.765 -20.803 -0.039 (0) - H[14C]O[18O]2- 1.720e-021 1.573e-021 -20.765 -20.803 -0.039 (0) - H[14C][18O]2O- 1.720e-021 1.573e-021 -20.765 -20.803 -0.039 (0) - [14C]O2[18O]-2 1.536e-021 1.076e-021 -20.814 -20.968 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.115 -68.114 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.116 -71.115 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.44 -21.30 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.94 -21.45 -1.50 [14C][18O]2 - [14C]H4(g) -29.53 -32.39 -2.86 [14C]H4 - [14C]O2(g) -14.58 -16.05 -1.47 [14C]O2 - [14C]O[18O](g) -16.96 -18.75 -1.79 [14C]O[18O] - [18O]2(g) -68.82 -71.12 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.11 -12.95 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.25 -7.55 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.04 -4.85 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.94 -10.25 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.48 -19.34 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.18 -13.33 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.82 -65.72 -2.89 O2 - O[18O](g) -65.52 -68.42 -2.89 O[18O] - - -Reaction step 83. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 83 4.1500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.91e-002 - Calcite 3.84e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.36e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.85e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.32e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.29e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.64e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 5.43e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.71e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.50e-015 5.90e-018 8.96e-014 - Ca[14C]O2[18O](s) 2.16e-017 3.63e-020 5.52e-016 - Ca[14C]O[18O]2(s) 4.42e-020 7.46e-023 1.13e-018 - Ca[14C][18O]3(s) 3.03e-023 5.11e-026 7.75e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9847 permil - R(13C) 1.11466e-002 -3.0047 permil - R(14C) 9.05613e-014 7.7015 pmc - R(18O) H2O(l) 1.99520e-003 -4.9862 permil - R(18O) OH- 1.92123e-003 -41.874 permil - R(18O) H3O+ 2.04134e-003 18.022 permil - R(13C) CO2(aq) 1.10668e-002 -10.14 permil - R(14C) CO2(aq) 8.92688e-014 7.5916 pmc - R(18O) CO2(aq) 2.07917e-003 36.888 permil - R(18O) HCO3- 1.99520e-003 -4.9862 permil - R(13C) HCO3- 1.11631e-002 -1.5281 permil - R(14C) HCO3- 9.08288e-014 7.7243 pmc - R(18O) CO3-2 1.99520e-003 -4.9862 permil - R(13C) CO3-2 1.11471e-002 -2.961 permil - R(14C) CO3-2 9.05683e-014 7.7021 pmc - R(13C) CH4(aq) 1.10668e-002 -10.14 permil - R(14C) CH4(aq) 8.92688e-014 7.5916 pmc - R(18O) Calcite 2.05264e-003 23.66 permil - R(13C) Calcite 1.11852e-002 0.44954 permil - R(14C) Calcite 9.11890e-014 7.7549 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.1062e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.575e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -9.2149e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.1546e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.509e-005 6.490e-005 - [14C] 5.289e-016 5.273e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.872 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.218e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 2.935e-020 - CH4 2.935e-020 2.940e-020 -19.532 -19.532 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 8.311e-014 - H2 4.156e-014 4.162e-014 -13.381 -13.381 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -65.621 -65.620 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.020 -68.019 0.001 (0) -[13C](-4) 3.248e-022 - [13C]H4 3.248e-022 3.253e-022 -21.488 -21.488 0.001 (0) -[13C](4) 6.509e-005 - H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.187e-008 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 2.620e-033 - [14C]H4 2.620e-033 2.624e-033 -32.582 -32.581 0.001 (0) -[14C](4) 5.289e-016 - H[14C]O3- 4.272e-016 3.908e-016 -15.369 -15.408 -0.039 (0) - [14C]O2 8.889e-017 8.904e-017 -16.051 -16.050 0.001 (0) - CaH[14C]O3+ 9.021e-018 8.276e-018 -17.045 -17.082 -0.037 (0) - H[14C][18O]O2- 8.524e-019 7.798e-019 -18.069 -18.108 -0.039 (0) - H[14C]O[18O]O- 8.524e-019 7.798e-019 -18.069 -18.108 -0.039 (0) - H[14C]O2[18O]- 8.524e-019 7.798e-019 -18.069 -18.108 -0.039 (0) - Ca[14C]O3 4.946e-019 4.954e-019 -18.306 -18.305 0.001 (0) - [14C]O[18O] 3.697e-019 3.703e-019 -18.432 -18.431 0.001 (0) - [14C]O3-2 2.537e-019 1.777e-019 -18.596 -18.750 -0.155 (0) - CaH[14C]O2[18O]+ 1.800e-020 1.651e-020 -19.745 -19.782 -0.037 (0) - CaH[14C][18O]O2+ 1.800e-020 1.651e-020 -19.745 -19.782 -0.037 (0) - CaH[14C]O[18O]O+ 1.800e-020 1.651e-020 -19.745 -19.782 -0.037 (0) - Ca[14C]O2[18O] 2.960e-021 2.965e-021 -20.529 -20.528 0.001 (0) - H[14C]O[18O]2- 1.701e-021 1.556e-021 -20.769 -20.808 -0.039 (0) - H[14C][18O]2O- 1.701e-021 1.556e-021 -20.769 -20.808 -0.039 (0) - H[14C][18O]O[18O]- 1.701e-021 1.556e-021 -20.769 -20.808 -0.039 (0) - [14C]O2[18O]-2 1.519e-021 1.064e-021 -20.819 -20.973 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.020 -68.019 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.021 -71.020 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.63 -21.49 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.95 -21.45 -1.50 [14C][18O]2 - [14C]H4(g) -29.72 -32.58 -2.86 [14C]H4 - [14C]O2(g) -14.58 -16.05 -1.47 [14C]O2 - [14C]O[18O](g) -16.96 -18.75 -1.79 [14C]O[18O] - [18O]2(g) -68.73 -71.02 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.11 -12.96 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.26 -7.56 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.05 -4.86 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.95 -10.26 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.67 -19.53 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.23 -13.38 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.73 -65.62 -2.89 O2 - O[18O](g) -65.43 -68.32 -2.89 O[18O] - - -Reaction step 84. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 84 4.2000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.96e-002 - Calcite 3.89e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.39e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.91e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.36e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.35e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.68e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 5.50e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.76e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.51e-015 5.77e-018 8.86e-014 - Ca[14C]O2[18O](s) 2.16e-017 3.55e-020 5.46e-016 - Ca[14C]O[18O]2(s) 4.43e-020 7.30e-023 1.12e-018 - Ca[14C][18O]3(s) 3.03e-023 4.99e-026 7.67e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9846 permil - R(13C) 1.11468e-002 -2.9869 permil - R(14C) 8.95640e-014 7.6167 pmc - R(18O) H2O(l) 1.99520e-003 -4.9861 permil - R(18O) OH- 1.92124e-003 -41.874 permil - R(18O) H3O+ 2.04134e-003 18.022 permil - R(13C) CO2(aq) 1.10670e-002 -10.122 permil - R(14C) CO2(aq) 8.82858e-014 7.508 pmc - R(18O) CO2(aq) 2.07917e-003 36.888 permil - R(18O) HCO3- 1.99520e-003 -4.9861 permil - R(13C) HCO3- 1.11633e-002 -1.5103 permil - R(14C) HCO3- 8.98286e-014 7.6392 pmc - R(18O) CO3-2 1.99520e-003 -4.9861 permil - R(13C) CO3-2 1.11473e-002 -2.9432 permil - R(14C) CO3-2 8.95709e-014 7.6173 pmc - R(13C) CH4(aq) 1.10670e-002 -10.122 permil - R(14C) CH4(aq) 8.82858e-014 7.508 pmc - R(18O) Calcite 2.05264e-003 23.66 permil - R(13C) Calcite 1.11854e-002 0.4674 permil - R(14C) Calcite 9.01848e-014 7.6695 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.791e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-013 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.6209e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.510e-005 6.491e-005 - [14C] 5.230e-016 5.215e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.830 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.218e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.332e-020 - CH4 1.332e-020 1.334e-020 -19.875 -19.875 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.822e-014 - H2 3.411e-014 3.416e-014 -13.467 -13.466 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -65.450 -65.449 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -67.849 -67.848 0.001 (0) -[13C](-4) 1.474e-022 - [13C]H4 1.474e-022 1.477e-022 -21.831 -21.831 0.001 (0) -[13C](4) 6.510e-005 - H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.187e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.176e-033 - [14C]H4 1.176e-033 1.178e-033 -32.930 -32.929 0.001 (0) -[14C](4) 5.230e-016 - H[14C]O3- 4.225e-016 3.865e-016 -15.374 -15.413 -0.039 (0) - [14C]O2 8.792e-017 8.806e-017 -16.056 -16.055 0.001 (0) - CaH[14C]O3+ 8.922e-018 8.184e-018 -17.050 -17.087 -0.037 (0) - H[14C][18O]O2- 8.430e-019 7.712e-019 -18.074 -18.113 -0.039 (0) - H[14C]O[18O]O- 8.430e-019 7.712e-019 -18.074 -18.113 -0.039 (0) - H[14C]O2[18O]- 8.430e-019 7.712e-019 -18.074 -18.113 -0.039 (0) - Ca[14C]O3 4.891e-019 4.899e-019 -18.311 -18.310 0.001 (0) - [14C]O[18O] 3.656e-019 3.662e-019 -18.437 -18.436 0.001 (0) - [14C]O3-2 2.509e-019 1.758e-019 -18.600 -18.755 -0.155 (0) - CaH[14C]O2[18O]+ 1.780e-020 1.633e-020 -19.750 -19.787 -0.037 (0) - CaH[14C][18O]O2+ 1.780e-020 1.633e-020 -19.750 -19.787 -0.037 (0) - CaH[14C]O[18O]O+ 1.780e-020 1.633e-020 -19.750 -19.787 -0.037 (0) - Ca[14C]O2[18O] 2.928e-021 2.932e-021 -20.533 -20.533 0.001 (0) - H[14C][18O]2O- 1.682e-021 1.539e-021 -20.774 -20.813 -0.039 (0) - H[14C][18O]O[18O]- 1.682e-021 1.539e-021 -20.774 -20.813 -0.039 (0) - H[14C]O[18O]2- 1.682e-021 1.539e-021 -20.774 -20.813 -0.039 (0) - [14C]O2[18O]-2 1.502e-021 1.052e-021 -20.823 -20.978 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -67.849 -67.848 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -70.850 -70.849 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.97 -21.83 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.95 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -30.07 -32.93 -2.86 [14C]H4 - [14C]O2(g) -14.59 -16.06 -1.47 [14C]O2 - [14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O] - [18O]2(g) -68.56 -70.85 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.12 -12.96 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.26 -7.56 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.05 -4.86 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.95 -10.26 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.01 -19.87 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.32 -13.47 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.56 -65.45 -2.89 O2 - O[18O](g) -65.26 -68.15 -2.89 O[18O] - - -Reaction step 85. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 85 4.2500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.01e-002 - Calcite 3.94e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.42e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.98e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.40e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.40e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.71e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 5.57e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.81e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.51e-015 5.65e-018 8.77e-014 - Ca[14C]O2[18O](s) 2.16e-017 3.48e-020 5.40e-016 - Ca[14C]O[18O]2(s) 4.44e-020 7.14e-023 1.11e-018 - Ca[14C][18O]3(s) 3.04e-023 4.88e-026 7.58e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9844 permil - R(13C) 1.11470e-002 -2.9695 permil - R(14C) 8.85885e-014 7.5338 pmc - R(18O) H2O(l) 1.99520e-003 -4.986 permil - R(18O) OH- 1.92124e-003 -41.873 permil - R(18O) H3O+ 2.04134e-003 18.022 permil - R(13C) CO2(aq) 1.10672e-002 -10.105 permil - R(14C) CO2(aq) 8.73241e-014 7.4262 pmc - R(18O) CO2(aq) 2.07917e-003 36.888 permil - R(18O) HCO3- 1.99520e-003 -4.986 permil - R(13C) HCO3- 1.11635e-002 -1.4928 permil - R(14C) HCO3- 8.88501e-014 7.556 pmc - R(18O) CO3-2 1.99520e-003 -4.986 permil - R(13C) CO3-2 1.11475e-002 -2.9258 permil - R(14C) CO3-2 8.85953e-014 7.5343 pmc - R(13C) CH4(aq) 1.10672e-002 -10.105 permil - R(14C) CH4(aq) 8.73241e-014 7.4262 pmc - R(18O) Calcite 2.05264e-003 23.661 permil - R(13C) Calcite 1.11856e-002 0.48487 permil - R(14C) Calcite 8.92025e-014 7.586 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6048e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -3.1086e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 8.8818e-013 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.510e-005 6.491e-005 - [14C] 5.173e-016 5.158e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.861 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.219e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 2.394e-020 - CH4 2.394e-020 2.398e-020 -19.621 -19.620 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.899e-014 - H2 3.949e-014 3.956e-014 -13.403 -13.403 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -65.577 -65.576 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -67.976 -67.975 0.001 (0) -[13C](-4) 2.650e-022 - [13C]H4 2.650e-022 2.654e-022 -21.577 -21.576 0.001 (0) -[13C](4) 6.510e-005 - H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 2.091e-033 - [14C]H4 2.091e-033 2.094e-033 -32.680 -32.679 0.001 (0) -[14C](4) 5.173e-016 - H[14C]O3- 4.179e-016 3.823e-016 -15.379 -15.418 -0.039 (0) - [14C]O2 8.696e-017 8.710e-017 -16.061 -16.060 0.001 (0) - CaH[14C]O3+ 8.825e-018 8.095e-018 -17.054 -17.092 -0.037 (0) - H[14C][18O]O2- 8.338e-019 7.628e-019 -18.079 -18.118 -0.039 (0) - H[14C]O[18O]O- 8.338e-019 7.628e-019 -18.079 -18.118 -0.039 (0) - H[14C]O2[18O]- 8.338e-019 7.628e-019 -18.079 -18.118 -0.039 (0) - Ca[14C]O3 4.838e-019 4.846e-019 -18.315 -18.315 0.001 (0) - [14C]O[18O] 3.616e-019 3.622e-019 -18.442 -18.441 0.001 (0) - [14C]O3-2 2.482e-019 1.739e-019 -18.605 -18.760 -0.155 (0) - CaH[14C]O2[18O]+ 1.761e-020 1.615e-020 -19.754 -19.792 -0.037 (0) - CaH[14C][18O]O2+ 1.761e-020 1.615e-020 -19.754 -19.792 -0.037 (0) - CaH[14C]O[18O]O+ 1.761e-020 1.615e-020 -19.754 -19.792 -0.037 (0) - Ca[14C]O2[18O] 2.896e-021 2.900e-021 -20.538 -20.538 0.001 (0) - H[14C][18O]O[18O]- 1.664e-021 1.522e-021 -20.779 -20.818 -0.039 (0) - H[14C]O[18O]2- 1.664e-021 1.522e-021 -20.779 -20.818 -0.039 (0) - H[14C][18O]2O- 1.664e-021 1.522e-021 -20.779 -20.818 -0.039 (0) - [14C]O2[18O]-2 1.485e-021 1.041e-021 -20.828 -20.983 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -67.976 -67.975 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -70.977 -70.976 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.72 -21.58 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -29.82 -32.68 -2.86 [14C]H4 - [14C]O2(g) -14.59 -16.06 -1.47 [14C]O2 - [14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O] - [18O]2(g) -68.69 -70.98 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.12 -12.97 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.27 -7.57 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.06 -4.87 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.96 -10.27 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.76 -19.62 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.25 -13.40 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.68 -65.58 -2.89 O2 - O[18O](g) -65.38 -68.28 -2.89 O[18O] - - -Reaction step 86. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 86 4.3000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.06e-002 - Calcite 3.99e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.45e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.04e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.45e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.46e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.75e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 5.64e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.86e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.52e-015 5.52e-018 8.67e-014 - Ca[14C]O2[18O](s) 2.17e-017 3.40e-020 5.34e-016 - Ca[14C]O[18O]2(s) 4.45e-020 6.98e-023 1.10e-018 - Ca[14C][18O]3(s) 3.04e-023 4.78e-026 7.50e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9843 permil - R(13C) 1.11472e-002 -2.9524 permil - R(14C) 8.76340e-014 7.4526 pmc - R(18O) H2O(l) 1.99520e-003 -4.9858 permil - R(18O) OH- 1.92124e-003 -41.873 permil - R(18O) H3O+ 2.04134e-003 18.022 permil - R(13C) CO2(aq) 1.10674e-002 -10.088 permil - R(14C) CO2(aq) 8.63832e-014 7.3462 pmc - R(18O) CO2(aq) 2.07917e-003 36.888 permil - R(18O) HCO3- 1.99520e-003 -4.9858 permil - R(13C) HCO3- 1.11637e-002 -1.4758 permil - R(14C) HCO3- 8.78928e-014 7.4746 pmc - R(18O) CO3-2 1.99520e-003 -4.9858 permil - R(13C) CO3-2 1.11477e-002 -2.9087 permil - R(14C) CO3-2 8.76407e-014 7.4532 pmc - R(13C) CH4(aq) 1.10674e-002 -10.088 permil - R(14C) CH4(aq) 8.63832e-014 7.3462 pmc - R(18O) Calcite 2.05264e-003 23.661 permil - R(13C) Calcite 1.11858e-002 0.50196 permil - R(14C) Calcite 8.82413e-014 7.5042 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.3323e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6926e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 4.2188e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -5.6621e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.510e-005 6.491e-005 - [14C] 5.118e-016 5.103e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.669 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.216e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 6.880e-022 - CH4 6.880e-022 6.891e-022 -21.162 -21.162 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.252e-014 - H2 1.626e-014 1.629e-014 -13.789 -13.788 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -64.806 -64.805 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -67.205 -67.204 0.001 (0) -[13C](-4) 7.614e-024 - [13C]H4 7.614e-024 7.627e-024 -23.118 -23.118 0.001 (0) -[13C](4) 6.510e-005 - H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 5.943e-035 - [14C]H4 5.943e-035 5.953e-035 -34.226 -34.225 0.001 (0) -[14C](4) 5.118e-016 - H[14C]O3- 4.134e-016 3.782e-016 -15.384 -15.422 -0.039 (0) - [14C]O2 8.602e-017 8.616e-017 -16.065 -16.065 0.001 (0) - CaH[14C]O3+ 8.730e-018 8.008e-018 -17.059 -17.096 -0.037 (0) - H[14C][18O]O2- 8.248e-019 7.546e-019 -18.084 -18.122 -0.039 (0) - H[14C]O[18O]O- 8.248e-019 7.546e-019 -18.084 -18.122 -0.039 (0) - H[14C]O2[18O]- 8.248e-019 7.546e-019 -18.084 -18.122 -0.039 (0) - Ca[14C]O3 4.786e-019 4.794e-019 -18.320 -18.319 0.001 (0) - [14C]O[18O] 3.577e-019 3.583e-019 -18.446 -18.446 0.001 (0) - [14C]O3-2 2.455e-019 1.720e-019 -18.610 -18.765 -0.155 (0) - CaH[14C]O2[18O]+ 1.742e-020 1.598e-020 -19.759 -19.796 -0.037 (0) - CaH[14C][18O]O2+ 1.742e-020 1.598e-020 -19.759 -19.796 -0.037 (0) - CaH[14C]O[18O]O+ 1.742e-020 1.598e-020 -19.759 -19.796 -0.037 (0) - Ca[14C]O2[18O] 2.865e-021 2.869e-021 -20.543 -20.542 0.001 (0) - H[14C]O[18O]2- 1.646e-021 1.506e-021 -20.784 -20.822 -0.039 (0) - H[14C][18O]2O- 1.646e-021 1.506e-021 -20.784 -20.822 -0.039 (0) - H[14C][18O]O[18O]- 1.646e-021 1.506e-021 -20.784 -20.822 -0.039 (0) - [14C]O2[18O]-2 1.469e-021 1.029e-021 -20.833 -20.987 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -67.205 -67.204 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -70.206 -70.205 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -20.26 -23.12 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -31.37 -34.23 -2.86 [14C]H4 - [14C]O2(g) -14.60 -16.06 -1.47 [14C]O2 - [14C]O[18O](g) -16.98 -18.76 -1.79 [14C]O[18O] - [18O]2(g) -67.92 -70.21 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.12 -12.97 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.27 -7.57 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.06 -4.87 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.96 -10.27 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -18.30 -21.16 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.64 -13.79 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.91 -64.81 -2.89 O2 - O[18O](g) -64.61 -67.51 -2.89 O[18O] - - -Reaction step 87. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 87 4.3500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.11e-002 - Calcite 4.04e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.48e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.10e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.49e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.51e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.78e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 5.71e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.90e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.52e-015 5.41e-018 8.58e-014 - Ca[14C]O2[18O](s) 2.17e-017 3.33e-020 5.28e-016 - Ca[14C]O[18O]2(s) 4.45e-020 6.83e-023 1.08e-018 - Ca[14C][18O]3(s) 3.05e-023 4.68e-026 7.42e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9842 permil - R(13C) 1.11474e-002 -2.9358 permil - R(14C) 8.66998e-014 7.3731 pmc - R(18O) H2O(l) 1.99520e-003 -4.9857 permil - R(18O) OH- 1.92124e-003 -41.873 permil - R(18O) H3O+ 2.04134e-003 18.022 permil - R(13C) CO2(aq) 1.10676e-002 -10.071 permil - R(14C) CO2(aq) 8.54624e-014 7.2679 pmc - R(18O) CO2(aq) 2.07917e-003 36.889 permil - R(18O) HCO3- 1.99520e-003 -4.9857 permil - R(13C) HCO3- 1.11639e-002 -1.4591 permil - R(14C) HCO3- 8.69559e-014 7.3949 pmc - R(18O) CO3-2 1.99520e-003 -4.9857 permil - R(13C) CO3-2 1.11479e-002 -2.8921 permil - R(14C) CO3-2 8.67065e-014 7.3737 pmc - R(13C) CH4(aq) 1.10676e-002 -10.071 permil - R(14C) CH4(aq) 8.54624e-014 7.2679 pmc - R(18O) Calcite 2.05264e-003 23.661 permil - R(13C) Calcite 1.11860e-002 0.51869 permil - R(14C) Calcite 8.73007e-014 7.4242 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7017e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -2.7756e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.088e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.510e-005 6.491e-005 - [14C] 5.063e-016 5.048e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.102 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.217e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 2.007e-026 - CH4 2.007e-026 2.010e-026 -25.698 -25.697 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.390e-015 - H2 1.195e-015 1.197e-015 -14.923 -14.922 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -62.539 -62.538 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -64.938 -64.937 0.001 (0) -[13C](-4) 2.221e-028 - [13C]H4 2.221e-028 2.224e-028 -27.653 -27.653 0.001 (0) -[13C](4) 6.510e-005 - H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.715e-039 - [14C]H4 1.715e-039 1.718e-039 -38.766 -38.765 0.001 (0) -[14C](4) 5.063e-016 - H[14C]O3- 4.090e-016 3.742e-016 -15.388 -15.427 -0.039 (0) - [14C]O2 8.510e-017 8.524e-017 -16.070 -16.069 0.001 (0) - CaH[14C]O3+ 8.637e-018 7.923e-018 -17.064 -17.101 -0.037 (0) - H[14C][18O]O2- 8.160e-019 7.466e-019 -18.088 -18.127 -0.039 (0) - H[14C]O[18O]O- 8.160e-019 7.466e-019 -18.088 -18.127 -0.039 (0) - H[14C]O2[18O]- 8.160e-019 7.466e-019 -18.088 -18.127 -0.039 (0) - Ca[14C]O3 4.735e-019 4.742e-019 -18.325 -18.324 0.001 (0) - [14C]O[18O] 3.539e-019 3.545e-019 -18.451 -18.450 0.001 (0) - [14C]O3-2 2.429e-019 1.701e-019 -18.615 -18.769 -0.155 (0) - CaH[14C]O2[18O]+ 1.723e-020 1.581e-020 -19.764 -19.801 -0.037 (0) - CaH[14C][18O]O2+ 1.723e-020 1.581e-020 -19.764 -19.801 -0.037 (0) - CaH[14C]O[18O]O+ 1.723e-020 1.581e-020 -19.764 -19.801 -0.037 (0) - Ca[14C]O2[18O] 2.834e-021 2.839e-021 -20.548 -20.547 0.001 (0) - H[14C][18O]2O- 1.628e-021 1.490e-021 -20.788 -20.827 -0.039 (0) - H[14C][18O]O[18O]- 1.628e-021 1.490e-021 -20.788 -20.827 -0.039 (0) - H[14C]O[18O]2- 1.628e-021 1.490e-021 -20.788 -20.827 -0.039 (0) - [14C]O2[18O]-2 1.454e-021 1.018e-021 -20.837 -20.992 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -64.938 -64.937 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -67.939 -67.938 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -24.79 -27.65 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.97 -21.47 -1.50 [14C][18O]2 - [14C]H4(g) -35.91 -38.77 -2.86 [14C]H4 - [14C]O2(g) -14.60 -16.07 -1.47 [14C]O2 - [14C]O[18O](g) -16.98 -18.77 -1.79 [14C]O[18O] - [18O]2(g) -65.65 -67.94 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.13 -12.97 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.28 -7.57 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.07 -4.87 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.96 -10.27 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -22.84 -25.70 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -11.77 -14.92 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -59.65 -62.54 -2.89 O2 - O[18O](g) -62.35 -65.24 -2.89 O[18O] - - -Reaction step 88. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 88 4.4000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.16e-002 - Calcite 4.08e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.52e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.16e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.53e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.57e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.81e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 5.78e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.95e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.53e-015 5.29e-018 8.49e-014 - Ca[14C]O2[18O](s) 2.17e-017 3.26e-020 5.23e-016 - Ca[14C]O[18O]2(s) 4.46e-020 6.69e-023 1.07e-018 - Ca[14C][18O]3(s) 3.05e-023 4.58e-026 7.34e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.984 permil - R(13C) 1.11476e-002 -2.9195 permil - R(14C) 8.57853e-014 7.2954 pmc - R(18O) H2O(l) 1.99520e-003 -4.9856 permil - R(18O) OH- 1.92124e-003 -41.873 permil - R(18O) H3O+ 2.04134e-003 18.022 permil - R(18O) O2(aq) 1.99520e-003 -4.9856 permil - R(13C) CO2(aq) 1.10678e-002 -10.055 permil - R(14C) CO2(aq) 8.45609e-014 7.1912 pmc - R(18O) CO2(aq) 2.07917e-003 36.889 permil - R(18O) HCO3- 1.99520e-003 -4.9856 permil - R(13C) HCO3- 1.11641e-002 -1.4427 permil - R(14C) HCO3- 8.60387e-014 7.3169 pmc - R(18O) CO3-2 1.99520e-003 -4.9856 permil - R(13C) CO3-2 1.11480e-002 -2.8758 permil - R(14C) CO3-2 8.57919e-014 7.2959 pmc - R(18O) Calcite 2.05264e-003 23.661 permil - R(13C) Calcite 1.11862e-002 0.53506 permil - R(14C) Calcite 8.63798e-014 7.3459 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2639e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.625e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.510e-005 6.491e-005 - [14C] 5.010e-016 4.995e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.024 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.216e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -122.707 -122.706 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.337e-039 - H2 6.684e-040 6.695e-040 -39.175 -39.174 0.001 (0) -O(0) 1.857e-014 - O2 9.247e-015 9.262e-015 -14.034 -14.033 0.001 (0) - O[18O] 3.690e-017 3.696e-017 -16.433 -16.432 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -124.663 -124.662 0.001 (0) -[13C](4) 6.510e-005 - H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.780 -135.779 0.001 (0) -[14C](4) 5.010e-016 - H[14C]O3- 4.047e-016 3.702e-016 -15.393 -15.432 -0.039 (0) - [14C]O2 8.421e-017 8.434e-017 -16.075 -16.074 0.001 (0) - CaH[14C]O3+ 8.546e-018 7.839e-018 -17.068 -17.106 -0.037 (0) - H[14C][18O]O2- 8.074e-019 7.387e-019 -18.093 -18.132 -0.039 (0) - H[14C]O[18O]O- 8.074e-019 7.387e-019 -18.093 -18.132 -0.039 (0) - H[14C]O2[18O]- 8.074e-019 7.387e-019 -18.093 -18.132 -0.039 (0) - Ca[14C]O3 4.685e-019 4.692e-019 -18.329 -18.329 0.001 (0) - [14C]O[18O] 3.502e-019 3.507e-019 -18.456 -18.455 0.001 (0) - [14C]O3-2 2.403e-019 1.684e-019 -18.619 -18.774 -0.155 (0) - CaH[14C]O2[18O]+ 1.705e-020 1.564e-020 -19.768 -19.806 -0.037 (0) - CaH[14C][18O]O2+ 1.705e-020 1.564e-020 -19.768 -19.806 -0.037 (0) - CaH[14C]O[18O]O+ 1.705e-020 1.564e-020 -19.768 -19.806 -0.037 (0) - Ca[14C]O2[18O] 2.804e-021 2.809e-021 -20.552 -20.551 0.001 (0) - H[14C][18O]O[18O]- 1.611e-021 1.474e-021 -20.793 -20.832 -0.039 (0) - H[14C]O[18O]2- 1.611e-021 1.474e-021 -20.793 -20.832 -0.039 (0) - H[14C][18O]2O- 1.611e-021 1.474e-021 -20.793 -20.832 -0.039 (0) - [14C]O2[18O]-2 1.438e-021 1.008e-021 -20.842 -20.997 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 3.697e-017 - O[18O] 3.690e-017 3.696e-017 -16.433 -16.432 0.001 (0) - [18O]2 3.681e-020 3.687e-020 -19.434 -19.433 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.80 -124.66 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.97 -21.47 -1.50 [14C][18O]2 - [14C]H4(g) -132.92 -135.78 -2.86 [14C]H4 - [14C]O2(g) -14.61 -16.07 -1.47 [14C]O2 - [14C]O[18O](g) -16.99 -18.77 -1.79 [14C]O[18O] - [18O]2(g) -17.14 -19.43 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.13 -12.98 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.28 -7.58 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.07 -4.88 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.97 -10.28 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.85 -122.71 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.02 -39.17 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.14 -14.03 -2.89 O2 - O[18O](g) -13.84 -16.73 -2.89 O[18O] - - -Reaction step 89. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 89 4.4500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.21e-002 - Calcite 4.13e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.55e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.22e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.57e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.62e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.85e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 5.84e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.00e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.53e-015 5.18e-018 8.40e-014 - Ca[14C]O2[18O](s) 2.18e-017 3.19e-020 5.17e-016 - Ca[14C]O[18O]2(s) 4.47e-020 6.55e-023 1.06e-018 - Ca[14C][18O]3(s) 3.06e-023 4.48e-026 7.27e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9839 permil - R(13C) 1.11477e-002 -2.9035 permil - R(14C) 8.48899e-014 7.2192 pmc - R(18O) H2O(l) 1.99520e-003 -4.9854 permil - R(18O) OH- 1.92124e-003 -41.873 permil - R(18O) H3O+ 2.04134e-003 18.023 permil - R(18O) O2(aq) 1.99520e-003 -4.9854 permil - R(13C) CO2(aq) 1.10680e-002 -10.039 permil - R(14C) CO2(aq) 8.36783e-014 7.1162 pmc - R(18O) CO2(aq) 2.07917e-003 36.889 permil - R(18O) HCO3- 1.99520e-003 -4.9854 permil - R(13C) HCO3- 1.11642e-002 -1.4267 permil - R(14C) HCO3- 8.51407e-014 7.2405 pmc - R(18O) CO3-2 1.99520e-003 -4.9854 permil - R(13C) CO3-2 1.11482e-002 -2.8598 permil - R(14C) CO3-2 8.48965e-014 7.2198 pmc - R(18O) Calcite 2.05265e-003 23.661 permil - R(13C) Calcite 1.11864e-002 0.5511 permil - R(14C) Calcite 8.54783e-014 7.2693 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2655e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6528e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.510e-005 6.491e-005 - [14C] 4.957e-016 4.943e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 10.989 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.218e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -122.421 -122.420 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.576e-039 - H2 7.879e-040 7.892e-040 -39.104 -39.103 0.001 (0) -O(0) 1.336e-014 - O2 6.655e-015 6.666e-015 -14.177 -14.176 0.001 (0) - O[18O] 2.655e-017 2.660e-017 -16.576 -16.575 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -124.377 -124.376 0.001 (0) -[13C](4) 6.510e-005 - H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.498 -135.498 0.001 (0) -[14C](4) 4.957e-016 - H[14C]O3- 4.005e-016 3.664e-016 -15.397 -15.436 -0.039 (0) - [14C]O2 8.333e-017 8.346e-017 -16.079 -16.079 0.001 (0) - CaH[14C]O3+ 8.456e-018 7.757e-018 -17.073 -17.110 -0.037 (0) - H[14C][18O]O2- 7.990e-019 7.310e-019 -18.097 -18.136 -0.039 (0) - H[14C]O[18O]O- 7.990e-019 7.310e-019 -18.097 -18.136 -0.039 (0) - H[14C]O2[18O]- 7.990e-019 7.310e-019 -18.097 -18.136 -0.039 (0) - Ca[14C]O3 4.636e-019 4.643e-019 -18.334 -18.333 0.001 (0) - [14C]O[18O] 3.465e-019 3.471e-019 -18.460 -18.460 0.001 (0) - [14C]O3-2 2.378e-019 1.666e-019 -18.624 -18.778 -0.155 (0) - CaH[14C]O2[18O]+ 1.687e-020 1.548e-020 -19.773 -19.810 -0.037 (0) - CaH[14C][18O]O2+ 1.687e-020 1.548e-020 -19.773 -19.810 -0.037 (0) - CaH[14C]O[18O]O+ 1.687e-020 1.548e-020 -19.773 -19.810 -0.037 (0) - Ca[14C]O2[18O] 2.775e-021 2.779e-021 -20.557 -20.556 0.001 (0) - H[14C]O[18O]2- 1.594e-021 1.458e-021 -20.797 -20.836 -0.039 (0) - H[14C][18O]2O- 1.594e-021 1.458e-021 -20.797 -20.836 -0.039 (0) - H[14C][18O]O[18O]- 1.594e-021 1.458e-021 -20.797 -20.836 -0.039 (0) - [14C]O2[18O]-2 1.423e-021 9.972e-022 -20.847 -21.001 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.661e-017 - O[18O] 2.655e-017 2.660e-017 -16.576 -16.575 0.001 (0) - [18O]2 2.649e-020 2.653e-020 -19.577 -19.576 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.52 -124.38 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.97 -21.48 -1.50 [14C][18O]2 - [14C]H4(g) -132.64 -135.50 -2.86 [14C]H4 - [14C]O2(g) -14.61 -16.08 -1.47 [14C]O2 - [14C]O[18O](g) -16.99 -18.78 -1.79 [14C]O[18O] - [18O]2(g) -17.29 -19.58 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.14 -12.98 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.29 -7.58 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.08 -4.88 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.97 -10.28 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.56 -122.42 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.95 -39.10 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.28 -14.18 -2.89 O2 - O[18O](g) -13.98 -16.88 -2.89 O[18O] - - -Reaction step 90. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 90 4.5000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.26e-002 - Calcite 4.18e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.58e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.29e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.62e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.68e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.88e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 5.91e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.05e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.54e-015 5.07e-018 8.31e-014 - Ca[14C]O2[18O](s) 2.18e-017 3.13e-020 5.12e-016 - Ca[14C]O[18O]2(s) 4.47e-020 6.42e-023 1.05e-018 - Ca[14C][18O]3(s) 3.06e-023 4.39e-026 7.19e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9838 permil - R(13C) 1.11479e-002 -2.8878 permil - R(14C) 8.40130e-014 7.1446 pmc - R(18O) H2O(l) 1.99520e-003 -4.9853 permil - R(18O) OH- 1.92124e-003 -41.873 permil - R(18O) H3O+ 2.04134e-003 18.023 permil - R(18O) O2(aq) 1.99520e-003 -4.9853 permil - R(13C) CO2(aq) 1.10681e-002 -10.024 permil - R(14C) CO2(aq) 8.28140e-014 7.0427 pmc - R(18O) CO2(aq) 2.07917e-003 36.889 permil - R(18O) HCO3- 1.99520e-003 -4.9853 permil - R(13C) HCO3- 1.11644e-002 -1.4111 permil - R(14C) HCO3- 8.42612e-014 7.1658 pmc - R(18O) CO3-2 1.99520e-003 -4.9853 permil - R(13C) CO3-2 1.11484e-002 -2.8441 permil - R(14C) CO3-2 8.40195e-014 7.1452 pmc - R(18O) Calcite 2.05265e-003 23.661 permil - R(13C) Calcite 1.11865e-002 0.5668 permil - R(14C) Calcite 8.45953e-014 7.1942 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2412e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.645e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.510e-005 6.491e-005 - [14C] 4.906e-016 4.892e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.059 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.216e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -122.987 -122.986 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.138e-039 - H2 5.688e-040 5.697e-040 -39.245 -39.244 0.001 (0) -O(0) 2.564e-014 - O2 1.277e-014 1.279e-014 -13.894 -13.893 0.001 (0) - O[18O] 5.096e-017 5.104e-017 -16.293 -16.292 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -124.943 -124.942 0.001 (0) -[13C](4) 6.510e-005 - H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.069 -136.068 0.001 (0) -[14C](4) 4.906e-016 - H[14C]O3- 3.963e-016 3.626e-016 -15.402 -15.441 -0.039 (0) - [14C]O2 8.247e-017 8.260e-017 -16.084 -16.083 0.001 (0) - CaH[14C]O3+ 8.369e-018 7.677e-018 -17.077 -17.115 -0.037 (0) - H[14C][18O]O2- 7.907e-019 7.234e-019 -18.102 -18.141 -0.039 (0) - H[14C]O[18O]O- 7.907e-019 7.234e-019 -18.102 -18.141 -0.039 (0) - H[14C]O2[18O]- 7.907e-019 7.234e-019 -18.102 -18.141 -0.039 (0) - Ca[14C]O3 4.588e-019 4.595e-019 -18.338 -18.338 0.001 (0) - [14C]O[18O] 3.429e-019 3.435e-019 -18.465 -18.464 0.001 (0) - [14C]O3-2 2.354e-019 1.649e-019 -18.628 -18.783 -0.155 (0) - CaH[14C]O2[18O]+ 1.670e-020 1.532e-020 -19.777 -19.815 -0.037 (0) - CaH[14C][18O]O2+ 1.670e-020 1.532e-020 -19.777 -19.815 -0.037 (0) - CaH[14C]O[18O]O+ 1.670e-020 1.532e-020 -19.777 -19.815 -0.037 (0) - Ca[14C]O2[18O] 2.746e-021 2.751e-021 -20.561 -20.561 0.001 (0) - H[14C][18O]2O- 1.578e-021 1.443e-021 -20.802 -20.841 -0.039 (0) - H[14C][18O]O[18O]- 1.578e-021 1.443e-021 -20.802 -20.841 -0.039 (0) - H[14C]O[18O]2- 1.578e-021 1.443e-021 -20.802 -20.841 -0.039 (0) - [14C]O2[18O]-2 1.409e-021 9.869e-022 -20.851 -21.006 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 5.106e-017 - O[18O] 5.096e-017 5.104e-017 -16.293 -16.292 0.001 (0) - [18O]2 5.084e-020 5.092e-020 -19.294 -19.293 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.08 -124.94 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.98 -21.48 -1.50 [14C][18O]2 - [14C]H4(g) -133.21 -136.07 -2.86 [14C]H4 - [14C]O2(g) -14.61 -16.08 -1.47 [14C]O2 - [14C]O[18O](g) -17.00 -18.78 -1.79 [14C]O[18O] - [18O]2(g) -17.00 -19.29 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.14 -12.99 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.29 -7.59 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.08 -4.89 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.98 -10.29 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.13 -122.99 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.09 -39.24 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.00 -13.89 -2.89 O2 - O[18O](g) -13.70 -16.59 -2.89 O[18O] - - -Reaction step 91. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 91 4.5500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.31e-002 - Calcite 4.23e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.61e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.35e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.66e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.73e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.92e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 5.98e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.09e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.54e-015 4.97e-018 8.23e-014 - Ca[14C]O2[18O](s) 2.18e-017 3.06e-020 5.07e-016 - Ca[14C]O[18O]2(s) 4.48e-020 6.28e-023 1.04e-018 - Ca[14C][18O]3(s) 3.06e-023 4.30e-026 7.12e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9836 permil - R(13C) 1.11481e-002 -2.8725 permil - R(14C) 8.31541e-014 7.0716 pmc - R(18O) H2O(l) 1.99520e-003 -4.9851 permil - R(18O) OH- 1.92124e-003 -41.873 permil - R(18O) H3O+ 2.04134e-003 18.023 permil - R(18O) O2(aq) 1.99520e-003 -4.9851 permil - R(13C) CO2(aq) 1.10683e-002 -10.009 permil - R(14C) CO2(aq) 8.19673e-014 6.9707 pmc - R(18O) CO2(aq) 2.07917e-003 36.889 permil - R(18O) HCO3- 1.99520e-003 -4.9851 permil - R(13C) HCO3- 1.11646e-002 -1.3957 permil - R(14C) HCO3- 8.33997e-014 7.0925 pmc - R(18O) CO3-2 1.99520e-003 -4.9851 permil - R(13C) CO3-2 1.11486e-002 -2.8288 permil - R(14C) CO3-2 8.31605e-014 7.0721 pmc - R(18O) Calcite 2.05265e-003 23.661 permil - R(13C) Calcite 1.11867e-002 0.58218 permil - R(14C) Calcite 8.37304e-014 7.1206 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2866e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5917e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.510e-005 6.491e-005 - [14C] 4.856e-016 4.842e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.106 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.217e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.360 -123.360 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 9.177e-040 - H2 4.588e-040 4.596e-040 -39.338 -39.338 0.001 (0) -O(0) 3.940e-014 - O2 1.962e-014 1.966e-014 -13.707 -13.707 0.001 (0) - O[18O] 7.831e-017 7.844e-017 -16.106 -16.105 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.316 -125.315 0.001 (0) -[13C](4) 6.510e-005 - H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.447 -136.446 0.001 (0) -[14C](4) 4.856e-016 - H[14C]O3- 3.923e-016 3.589e-016 -15.406 -15.445 -0.039 (0) - [14C]O2 8.162e-017 8.176e-017 -16.088 -16.087 0.001 (0) - CaH[14C]O3+ 8.283e-018 7.599e-018 -17.082 -17.119 -0.037 (0) - H[14C][18O]O2- 7.827e-019 7.160e-019 -18.106 -18.145 -0.039 (0) - H[14C]O[18O]O- 7.827e-019 7.160e-019 -18.106 -18.145 -0.039 (0) - H[14C]O2[18O]- 7.827e-019 7.160e-019 -18.106 -18.145 -0.039 (0) - Ca[14C]O3 4.541e-019 4.548e-019 -18.343 -18.342 0.001 (0) - [14C]O[18O] 3.394e-019 3.400e-019 -18.469 -18.469 0.001 (0) - [14C]O3-2 2.329e-019 1.632e-019 -18.633 -18.787 -0.155 (0) - CaH[14C]O2[18O]+ 1.653e-020 1.516e-020 -19.782 -19.819 -0.037 (0) - CaH[14C][18O]O2+ 1.653e-020 1.516e-020 -19.782 -19.819 -0.037 (0) - CaH[14C]O[18O]O+ 1.653e-020 1.516e-020 -19.782 -19.819 -0.037 (0) - Ca[14C]O2[18O] 2.718e-021 2.723e-021 -20.566 -20.565 0.001 (0) - H[14C][18O]O[18O]- 1.562e-021 1.429e-021 -20.806 -20.845 -0.039 (0) - H[14C]O[18O]2- 1.562e-021 1.429e-021 -20.806 -20.845 -0.039 (0) - H[14C][18O]2O- 1.562e-021 1.429e-021 -20.806 -20.845 -0.039 (0) - [14C]O2[18O]-2 1.394e-021 9.768e-022 -20.856 -21.010 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 7.846e-017 - O[18O] 7.831e-017 7.844e-017 -16.106 -16.105 0.001 (0) - [18O]2 7.812e-020 7.825e-020 -19.107 -19.107 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.46 -125.32 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.98 -21.49 -1.50 [14C][18O]2 - [14C]H4(g) -133.59 -136.45 -2.86 [14C]H4 - [14C]O2(g) -14.62 -16.09 -1.47 [14C]O2 - [14C]O[18O](g) -17.00 -18.79 -1.79 [14C]O[18O] - [18O]2(g) -16.82 -19.11 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.15 -12.99 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.30 -7.59 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.08 -4.89 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.98 -10.29 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.50 -123.36 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.19 -39.34 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.81 -13.71 -2.89 O2 - O[18O](g) -13.51 -16.41 -2.89 O[18O] - - -Reaction step 92. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 92 4.6000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.36e-002 - Calcite 4.28e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.64e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.41e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.70e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.79e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.95e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.05e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.14e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.55e-015 4.87e-018 8.15e-014 - Ca[14C]O2[18O](s) 2.18e-017 3.00e-020 5.02e-016 - Ca[14C]O[18O]2(s) 4.48e-020 6.16e-023 1.03e-018 - Ca[14C][18O]3(s) 3.07e-023 4.21e-026 7.05e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9835 permil - R(13C) 1.11483e-002 -2.8575 permil - R(14C) 8.23125e-014 7 pmc - R(18O) H2O(l) 1.99520e-003 -4.985 permil - R(18O) OH- 1.92124e-003 -41.873 permil - R(18O) H3O+ 2.04134e-003 18.023 permil - R(18O) O2(aq) 1.99520e-003 -4.985 permil - R(13C) CO2(aq) 1.10685e-002 -9.9936 permil - R(14C) CO2(aq) 8.11377e-014 6.9001 pmc - R(18O) CO2(aq) 2.07917e-003 36.889 permil - R(18O) HCO3- 1.99520e-003 -4.985 permil - R(13C) HCO3- 1.11648e-002 -1.3807 permil - R(14C) HCO3- 8.25556e-014 7.0207 pmc - R(18O) CO3-2 1.99520e-003 -4.985 permil - R(13C) CO3-2 1.11487e-002 -2.8138 permil - R(14C) CO3-2 8.23189e-014 7.0006 pmc - R(18O) Calcite 2.05265e-003 23.662 permil - R(13C) Calcite 1.11869e-002 0.59725 permil - R(14C) Calcite 8.28830e-014 7.0485 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2425e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6909e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.510e-005 6.491e-005 - [14C] 4.807e-016 4.793e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.057 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.220e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -122.968 -122.968 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.150e-039 - H2 5.750e-040 5.759e-040 -39.240 -39.240 0.001 (0) -O(0) 2.509e-014 - O2 1.250e-014 1.252e-014 -13.903 -13.903 0.001 (0) - O[18O] 4.986e-017 4.995e-017 -16.302 -16.302 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -124.924 -124.923 0.001 (0) -[13C](4) 6.510e-005 - H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.059 -136.058 0.001 (0) -[14C](4) 4.807e-016 - H[14C]O3- 3.883e-016 3.552e-016 -15.411 -15.449 -0.039 (0) - [14C]O2 8.080e-017 8.093e-017 -16.093 -16.092 0.001 (0) - CaH[14C]O3+ 8.200e-018 7.522e-018 -17.086 -17.124 -0.037 (0) - H[14C][18O]O2- 7.747e-019 7.088e-019 -18.111 -18.149 -0.039 (0) - H[14C]O[18O]O- 7.747e-019 7.088e-019 -18.111 -18.149 -0.039 (0) - H[14C]O2[18O]- 7.747e-019 7.088e-019 -18.111 -18.149 -0.039 (0) - Ca[14C]O3 4.495e-019 4.502e-019 -18.347 -18.347 0.001 (0) - [14C]O[18O] 3.360e-019 3.365e-019 -18.474 -18.473 0.001 (0) - [14C]O3-2 2.306e-019 1.615e-019 -18.637 -18.792 -0.155 (0) - CaH[14C]O2[18O]+ 1.636e-020 1.501e-020 -19.786 -19.824 -0.037 (0) - CaH[14C][18O]O2+ 1.636e-020 1.501e-020 -19.786 -19.824 -0.037 (0) - CaH[14C]O[18O]O+ 1.636e-020 1.501e-020 -19.786 -19.824 -0.037 (0) - Ca[14C]O2[18O] 2.691e-021 2.695e-021 -20.570 -20.569 0.001 (0) - H[14C]O[18O]2- 1.546e-021 1.414e-021 -20.811 -20.849 -0.039 (0) - H[14C][18O]2O- 1.546e-021 1.414e-021 -20.811 -20.849 -0.039 (0) - H[14C][18O]O[18O]- 1.546e-021 1.414e-021 -20.811 -20.849 -0.039 (0) - [14C]O2[18O]-2 1.380e-021 9.669e-022 -20.860 -21.015 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 4.996e-017 - O[18O] 4.986e-017 4.995e-017 -16.302 -16.302 0.001 (0) - [18O]2 4.974e-020 4.983e-020 -19.303 -19.303 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.06 -124.92 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.99 -21.49 -1.50 [14C][18O]2 - [14C]H4(g) -133.20 -136.06 -2.86 [14C]H4 - [14C]O2(g) -14.62 -16.09 -1.47 [14C]O2 - [14C]O[18O](g) -17.00 -18.79 -1.79 [14C]O[18O] - [18O]2(g) -17.01 -19.30 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.15 -13.00 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.30 -7.60 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.09 -4.90 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.99 -10.30 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.11 -122.97 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.09 -39.24 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.01 -13.90 -2.89 O2 - O[18O](g) -13.71 -16.60 -2.89 O[18O] - - -Reaction step 93. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 93 4.6500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.41e-002 - Calcite 4.33e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.67e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.47e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.74e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.84e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.98e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.12e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.19e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.55e-015 4.77e-018 8.06e-014 - Ca[14C]O2[18O](s) 2.19e-017 2.94e-020 4.97e-016 - Ca[14C]O[18O]2(s) 4.49e-020 6.03e-023 1.02e-018 - Ca[14C][18O]3(s) 3.07e-023 4.13e-026 6.97e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9833 permil - R(13C) 1.11484e-002 -2.8428 permil - R(14C) 8.14878e-014 6.9299 pmc - R(18O) H2O(l) 1.99520e-003 -4.9849 permil - R(18O) OH- 1.92124e-003 -41.872 permil - R(18O) H3O+ 2.04134e-003 18.023 permil - R(18O) O2(aq) 1.99520e-003 -4.9849 permil - R(13C) CO2(aq) 1.10686e-002 -9.979 permil - R(14C) CO2(aq) 8.03248e-014 6.831 pmc - R(18O) CO2(aq) 2.07917e-003 36.889 permil - R(18O) HCO3- 1.99520e-003 -4.9849 permil - R(13C) HCO3- 1.11649e-002 -1.3659 permil - R(14C) HCO3- 8.17285e-014 6.9504 pmc - R(18O) CO3-2 1.99520e-003 -4.9849 permil - R(13C) CO3-2 1.11489e-002 -2.7991 permil - R(14C) CO3-2 8.14941e-014 6.9304 pmc - R(18O) Calcite 2.05265e-003 23.662 permil - R(13C) Calcite 1.11870e-002 0.61202 permil - R(14C) Calcite 8.20526e-014 6.9779 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.27e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.6605e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6616e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.511e-005 6.492e-005 - [14C] 4.759e-016 4.745e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.084 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.220e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.183 -123.183 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.016e-039 - H2 5.081e-040 5.089e-040 -39.294 -39.293 0.001 (0) -O(0) 3.214e-014 - O2 1.601e-014 1.603e-014 -13.796 -13.795 0.001 (0) - O[18O] 6.387e-017 6.397e-017 -16.195 -16.194 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.139 -125.138 0.001 (0) -[13C](4) 6.511e-005 - H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.278 -136.278 0.001 (0) -[14C](4) 4.759e-016 - H[14C]O3- 3.844e-016 3.517e-016 -15.415 -15.454 -0.039 (0) - [14C]O2 7.999e-017 8.012e-017 -16.097 -16.096 0.001 (0) - CaH[14C]O3+ 8.117e-018 7.446e-018 -17.091 -17.128 -0.037 (0) - H[14C][18O]O2- 7.670e-019 7.017e-019 -18.115 -18.154 -0.039 (0) - H[14C]O[18O]O- 7.670e-019 7.017e-019 -18.115 -18.154 -0.039 (0) - H[14C]O2[18O]- 7.670e-019 7.017e-019 -18.115 -18.154 -0.039 (0) - Ca[14C]O3 4.450e-019 4.457e-019 -18.352 -18.351 0.001 (0) - [14C]O[18O] 3.326e-019 3.332e-019 -18.478 -18.477 0.001 (0) - [14C]O3-2 2.283e-019 1.599e-019 -18.642 -18.796 -0.155 (0) - CaH[14C]O2[18O]+ 1.620e-020 1.486e-020 -19.791 -19.828 -0.037 (0) - CaH[14C][18O]O2+ 1.620e-020 1.486e-020 -19.791 -19.828 -0.037 (0) - CaH[14C]O[18O]O+ 1.620e-020 1.486e-020 -19.791 -19.828 -0.037 (0) - Ca[14C]O2[18O] 2.664e-021 2.668e-021 -20.575 -20.574 0.001 (0) - H[14C][18O]2O- 1.530e-021 1.400e-021 -20.815 -20.854 -0.039 (0) - H[14C][18O]O[18O]- 1.530e-021 1.400e-021 -20.815 -20.854 -0.039 (0) - H[14C]O[18O]2- 1.530e-021 1.400e-021 -20.815 -20.854 -0.039 (0) - [14C]O2[18O]-2 1.366e-021 9.572e-022 -20.864 -21.019 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 6.399e-017 - O[18O] 6.387e-017 6.397e-017 -16.195 -16.194 0.001 (0) - [18O]2 6.371e-020 6.382e-020 -19.196 -19.195 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.28 -125.14 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.99 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -133.42 -136.28 -2.86 [14C]H4 - [14C]O2(g) -14.63 -16.10 -1.47 [14C]O2 - [14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O] - [18O]2(g) -16.90 -19.20 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.16 -13.00 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.30 -7.60 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.09 -4.90 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.99 -10.30 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.32 -123.18 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.14 -39.29 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.90 -13.80 -2.89 O2 - O[18O](g) -13.60 -16.50 -2.89 O[18O] - - -Reaction step 94. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 94 4.7000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.46e-002 - Calcite 4.38e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.70e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.54e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.79e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.90e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.02e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.19e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.24e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.56e-015 4.68e-018 7.98e-014 - Ca[14C]O2[18O](s) 2.19e-017 2.88e-020 4.92e-016 - Ca[14C]O[18O]2(s) 4.50e-020 5.91e-023 1.01e-018 - Ca[14C][18O]3(s) 3.08e-023 4.05e-026 6.91e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9832 permil - R(13C) 1.11486e-002 -2.8283 permil - R(14C) 8.06795e-014 6.8612 pmc - R(18O) H2O(l) 1.99520e-003 -4.9847 permil - R(18O) OH- 1.92124e-003 -41.872 permil - R(18O) H3O+ 2.04134e-003 18.023 permil - R(18O) O2(aq) 1.99520e-003 -4.9847 permil - R(13C) CO2(aq) 1.10688e-002 -9.9647 permil - R(14C) CO2(aq) 7.95280e-014 6.7632 pmc - R(18O) CO2(aq) 2.07917e-003 36.89 permil - R(18O) HCO3- 1.99520e-003 -4.9847 permil - R(13C) HCO3- 1.11651e-002 -1.3515 permil - R(14C) HCO3- 8.09178e-014 6.8814 pmc - R(18O) CO3-2 1.99520e-003 -4.9847 permil - R(13C) CO3-2 1.11491e-002 -2.7846 permil - R(14C) CO3-2 8.06857e-014 6.8617 pmc - R(18O) Calcite 2.05265e-003 23.662 permil - R(13C) Calcite 1.11872e-002 0.6265 permil - R(14C) Calcite 8.12386e-014 6.9087 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2738e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 0 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6328e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.511e-005 6.492e-005 - [14C] 4.712e-016 4.698e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 10.799 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.217e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -120.901 -120.900 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.780e-039 - H2 1.890e-039 1.893e-039 -38.724 -38.723 0.001 (0) -O(0) 2.322e-015 - O2 1.156e-015 1.158e-015 -14.937 -14.936 0.001 (0) - O[18O] 4.614e-018 4.622e-018 -17.336 -17.335 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -122.857 -122.856 0.001 (0) -[13C](4) 6.511e-005 - H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -134.000 -134.000 0.001 (0) -[14C](4) 4.712e-016 - H[14C]O3- 3.806e-016 3.482e-016 -15.420 -15.458 -0.039 (0) - [14C]O2 7.919e-017 7.932e-017 -16.101 -16.101 0.001 (0) - CaH[14C]O3+ 8.037e-018 7.373e-018 -17.095 -17.132 -0.037 (0) - H[14C][18O]O2- 7.594e-019 6.947e-019 -18.120 -18.158 -0.039 (0) - H[14C]O[18O]O- 7.594e-019 6.947e-019 -18.120 -18.158 -0.039 (0) - H[14C]O2[18O]- 7.594e-019 6.947e-019 -18.120 -18.158 -0.039 (0) - Ca[14C]O3 4.406e-019 4.413e-019 -18.356 -18.355 0.001 (0) - [14C]O[18O] 3.293e-019 3.299e-019 -18.482 -18.482 0.001 (0) - [14C]O3-2 2.260e-019 1.583e-019 -18.646 -18.800 -0.155 (0) - CaH[14C]O2[18O]+ 1.604e-020 1.471e-020 -19.795 -19.832 -0.037 (0) - CaH[14C][18O]O2+ 1.604e-020 1.471e-020 -19.795 -19.832 -0.037 (0) - CaH[14C]O[18O]O+ 1.604e-020 1.471e-020 -19.795 -19.832 -0.037 (0) - Ca[14C]O2[18O] 2.637e-021 2.642e-021 -20.579 -20.578 0.001 (0) - H[14C][18O]O[18O]- 1.515e-021 1.386e-021 -20.820 -20.858 -0.039 (0) - H[14C]O[18O]2- 1.515e-021 1.386e-021 -20.820 -20.858 -0.039 (0) - H[14C][18O]2O- 1.515e-021 1.386e-021 -20.820 -20.858 -0.039 (0) - [14C]O2[18O]-2 1.353e-021 9.477e-022 -20.869 -21.023 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 4.624e-018 - O[18O] 4.614e-018 4.622e-018 -17.336 -17.335 0.001 (0) - [18O]2 4.603e-021 4.611e-021 -20.337 -20.336 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -120.00 -122.86 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.00 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -131.14 -134.00 -2.86 [14C]H4 - [14C]O2(g) -14.63 -16.10 -1.47 [14C]O2 - [14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O] - [18O]2(g) -18.05 -20.34 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.16 -13.01 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.31 -7.61 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.10 -4.91 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.00 -10.31 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -118.04 -120.90 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.57 -38.72 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -12.04 -14.94 -2.89 O2 - O[18O](g) -14.74 -17.64 -2.89 O[18O] - - -Reaction step 95. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 95 4.7500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.51e-002 - Calcite 4.43e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.73e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.60e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.83e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.95e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.05e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.26e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.28e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.56e-015 4.59e-018 7.91e-014 - Ca[14C]O2[18O](s) 2.19e-017 2.82e-020 4.87e-016 - Ca[14C]O[18O]2(s) 4.50e-020 5.80e-023 9.99e-019 - Ca[14C][18O]3(s) 3.08e-023 3.97e-026 6.84e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9831 permil - R(13C) 1.11487e-002 -2.8142 permil - R(14C) 7.98870e-014 6.7938 pmc - R(18O) H2O(l) 1.99520e-003 -4.9846 permil - R(18O) OH- 1.92124e-003 -41.872 permil - R(18O) H3O+ 2.04134e-003 18.023 permil - R(13C) CO2(aq) 1.10690e-002 -9.9506 permil - R(14C) CO2(aq) 7.87468e-014 6.6968 pmc - R(18O) CO2(aq) 2.07917e-003 36.89 permil - R(18O) HCO3- 1.99520e-003 -4.9846 permil - R(13C) HCO3- 1.11652e-002 -1.3373 permil - R(14C) HCO3- 8.01230e-014 6.8138 pmc - R(18O) CO3-2 1.99520e-003 -4.9846 permil - R(13C) CO3-2 1.11492e-002 -2.7705 permil - R(14C) CO3-2 7.98932e-014 6.7943 pmc - R(13C) CH4(aq) 1.10690e-002 -9.9506 permil - R(14C) CH4(aq) 7.87468e-014 6.6968 pmc - R(18O) Calcite 2.05265e-003 23.662 permil - R(13C) Calcite 1.11874e-002 0.64069 permil - R(14C) Calcite 8.04407e-014 6.8408 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5835e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 8.8818e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.511e-005 6.492e-005 - [14C] 4.665e-016 4.652e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.522 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.285e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 4.575e-023 - CH4 4.575e-023 4.583e-023 -22.340 -22.339 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.651e-014 - H2 8.257e-015 8.271e-015 -14.083 -14.082 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -64.218 -64.217 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -66.617 -66.616 0.001 (0) -[13C](-4) 5.064e-025 - [13C]H4 5.064e-025 5.073e-025 -24.295 -24.295 0.001 (0) -[13C](4) 6.511e-005 - H[13C]O3- 5.252e-005 4.804e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 3.603e-036 - [14C]H4 3.603e-036 3.609e-036 -35.443 -35.443 0.001 (0) -[14C](4) 4.665e-016 - H[14C]O3- 3.769e-016 3.448e-016 -15.424 -15.462 -0.039 (0) - [14C]O2 7.842e-017 7.855e-017 -16.106 -16.105 0.001 (0) - CaH[14C]O3+ 7.958e-018 7.300e-018 -17.099 -17.137 -0.037 (0) - H[14C][18O]O2- 7.519e-019 6.879e-019 -18.124 -18.162 -0.039 (0) - H[14C]O[18O]O- 7.519e-019 6.879e-019 -18.124 -18.162 -0.039 (0) - H[14C]O2[18O]- 7.519e-019 6.879e-019 -18.124 -18.162 -0.039 (0) - Ca[14C]O3 4.363e-019 4.370e-019 -18.360 -18.360 0.001 (0) - [14C]O[18O] 3.261e-019 3.266e-019 -18.487 -18.486 0.001 (0) - [14C]O3-2 2.238e-019 1.568e-019 -18.650 -18.805 -0.155 (0) - CaH[14C]O2[18O]+ 1.588e-020 1.457e-020 -19.799 -19.837 -0.037 (0) - CaH[14C][18O]O2+ 1.588e-020 1.457e-020 -19.799 -19.837 -0.037 (0) - CaH[14C]O[18O]O+ 1.588e-020 1.457e-020 -19.799 -19.837 -0.037 (0) - Ca[14C]O2[18O] 2.611e-021 2.616e-021 -20.583 -20.582 0.001 (0) - H[14C]O[18O]2- 1.500e-021 1.372e-021 -20.824 -20.862 -0.039 (0) - H[14C][18O]2O- 1.500e-021 1.372e-021 -20.824 -20.862 -0.039 (0) - H[14C][18O]O[18O]- 1.500e-021 1.372e-021 -20.824 -20.862 -0.039 (0) - [14C]O2[18O]-2 1.340e-021 9.384e-022 -20.873 -21.028 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -66.617 -66.616 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -69.618 -69.617 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -21.43 -24.29 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.00 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -32.58 -35.44 -2.86 [14C]H4 - [14C]O2(g) -14.64 -16.10 -1.47 [14C]O2 - [14C]O[18O](g) -17.02 -18.80 -1.79 [14C]O[18O] - [18O]2(g) -67.33 -69.62 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.17 -13.01 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.31 -7.61 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.10 -4.91 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.00 -10.31 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -19.48 -22.34 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.93 -14.08 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.32 -64.22 -2.89 O2 - O[18O](g) -64.02 -66.92 -2.89 O[18O] - - -Reaction step 96. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 96 4.8000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.56e-002 - Calcite 4.48e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.76e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.66e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.87e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.01e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.08e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.33e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.33e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.57e-015 4.50e-018 7.83e-014 - Ca[14C]O2[18O](s) 2.20e-017 2.77e-020 4.82e-016 - Ca[14C]O[18O]2(s) 4.51e-020 5.69e-023 9.90e-019 - Ca[14C][18O]3(s) 3.08e-023 3.89e-026 6.77e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9829 permil - R(13C) 1.11489e-002 -2.8003 permil - R(14C) 7.91099e-014 6.7277 pmc - R(18O) H2O(l) 1.99521e-003 -4.9844 permil - R(18O) OH- 1.92124e-003 -41.872 permil - R(18O) H3O+ 2.04134e-003 18.024 permil - R(13C) CO2(aq) 1.10691e-002 -9.9369 permil - R(14C) CO2(aq) 7.79809e-014 6.6317 pmc - R(18O) CO2(aq) 2.07917e-003 36.89 permil - R(18O) HCO3- 1.99521e-003 -4.9844 permil - R(13C) HCO3- 1.11654e-002 -1.3234 permil - R(14C) HCO3- 7.93436e-014 6.7476 pmc - R(18O) CO3-2 1.99521e-003 -4.9844 permil - R(13C) CO3-2 1.11494e-002 -2.7566 permil - R(14C) CO3-2 7.91160e-014 6.7282 pmc - R(13C) CH4(aq) 1.10691e-002 -9.9369 permil - R(14C) CH4(aq) 7.79809e-014 6.6317 pmc - R(18O) Calcite 2.05265e-003 23.662 permil - R(13C) Calcite 1.11875e-002 0.6546 permil - R(14C) Calcite 7.96582e-014 6.7743 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6058e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 5.9952e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -8.4377e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.511e-005 6.492e-005 - [14C] 4.620e-016 4.606e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.443 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.284e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.077e-023 - CH4 1.077e-023 1.079e-023 -22.968 -22.967 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.150e-014 - H2 5.752e-015 5.761e-015 -14.240 -14.239 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -63.903 -63.903 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -66.302 -66.302 0.001 (0) -[13C](-4) 1.192e-025 - [13C]H4 1.192e-025 1.194e-025 -24.924 -24.923 0.001 (0) -[13C](4) 6.511e-005 - H[13C]O3- 5.252e-005 4.805e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 8.399e-037 - [14C]H4 8.399e-037 8.413e-037 -36.076 -36.075 0.001 (0) -[14C](4) 4.620e-016 - H[14C]O3- 3.732e-016 3.414e-016 -15.428 -15.467 -0.039 (0) - [14C]O2 7.765e-017 7.778e-017 -16.110 -16.109 0.001 (0) - CaH[14C]O3+ 7.881e-018 7.229e-018 -17.103 -17.141 -0.037 (0) - H[14C][18O]O2- 7.446e-019 6.812e-019 -18.128 -18.167 -0.039 (0) - H[14C]O[18O]O- 7.446e-019 6.812e-019 -18.128 -18.167 -0.039 (0) - H[14C]O2[18O]- 7.446e-019 6.812e-019 -18.128 -18.167 -0.039 (0) - Ca[14C]O3 4.320e-019 4.327e-019 -18.364 -18.364 0.001 (0) - [14C]O[18O] 3.229e-019 3.234e-019 -18.491 -18.490 0.001 (0) - [14C]O3-2 2.216e-019 1.553e-019 -18.654 -18.809 -0.155 (0) - CaH[14C]O2[18O]+ 1.572e-020 1.442e-020 -19.803 -19.841 -0.037 (0) - CaH[14C][18O]O2+ 1.572e-020 1.442e-020 -19.803 -19.841 -0.037 (0) - CaH[14C]O[18O]O+ 1.572e-020 1.442e-020 -19.803 -19.841 -0.037 (0) - Ca[14C]O2[18O] 2.586e-021 2.590e-021 -20.587 -20.587 0.001 (0) - H[14C][18O]2O- 1.486e-021 1.359e-021 -20.828 -20.867 -0.039 (0) - H[14C][18O]O[18O]- 1.486e-021 1.359e-021 -20.828 -20.867 -0.039 (0) - H[14C]O[18O]2- 1.486e-021 1.359e-021 -20.828 -20.867 -0.039 (0) - [14C]O2[18O]-2 1.327e-021 9.293e-022 -20.877 -21.032 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -66.302 -66.302 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -69.304 -69.303 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -22.06 -24.92 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.01 -21.51 -1.50 [14C][18O]2 - [14C]H4(g) -33.22 -36.08 -2.86 [14C]H4 - [14C]O2(g) -14.64 -16.11 -1.47 [14C]O2 - [14C]O[18O](g) -17.02 -18.81 -1.79 [14C]O[18O] - [18O]2(g) -67.01 -69.30 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.17 -13.01 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.32 -7.61 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.11 -4.91 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.00 -10.31 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -20.11 -22.97 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -11.09 -14.24 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.01 -63.90 -2.89 O2 - O[18O](g) -63.71 -66.60 -2.89 O[18O] - - -Reaction step 97. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 97 4.8500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.61e-002 - Calcite 4.53e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.79e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.72e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.91e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.06e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.12e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.40e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.38e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.57e-015 4.41e-018 7.75e-014 - Ca[14C]O2[18O](s) 2.20e-017 2.72e-020 4.77e-016 - Ca[14C]O[18O]2(s) 4.51e-020 5.58e-023 9.80e-019 - Ca[14C][18O]3(s) 3.09e-023 3.82e-026 6.71e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9828 permil - R(13C) 1.11490e-002 -2.7867 permil - R(14C) 7.83479e-014 6.6629 pmc - R(18O) H2O(l) 1.99521e-003 -4.9843 permil - R(18O) OH- 1.92124e-003 -41.872 permil - R(18O) H3O+ 2.04134e-003 18.024 permil - R(18O) O2(aq) 1.99521e-003 -4.9843 permil - R(13C) CO2(aq) 1.10693e-002 -9.9234 permil - R(14C) CO2(aq) 7.72297e-014 6.5678 pmc - R(18O) CO2(aq) 2.07917e-003 36.89 permil - R(18O) HCO3- 1.99521e-003 -4.9843 permil - R(13C) HCO3- 1.11656e-002 -1.3098 permil - R(14C) HCO3- 7.85793e-014 6.6826 pmc - R(18O) CO3-2 1.99521e-003 -4.9843 permil - R(13C) CO3-2 1.11495e-002 -2.743 permil - R(14C) CO3-2 7.83539e-014 6.6634 pmc - R(18O) Calcite 2.05265e-003 23.662 permil - R(13C) Calcite 1.11877e-002 0.66825 permil - R(14C) Calcite 7.88909e-014 6.709 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2408e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6752e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.511e-005 6.492e-005 - [14C] 4.575e-016 4.562e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.050 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -7.807e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -122.913 -122.913 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.187e-039 - H2 5.935e-040 5.944e-040 -39.227 -39.226 0.001 (0) -O(0) 2.355e-014 - O2 1.173e-014 1.175e-014 -13.931 -13.930 0.001 (0) - O[18O] 4.681e-017 4.689e-017 -16.330 -16.329 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -124.869 -124.869 0.001 (0) -[13C](4) 6.511e-005 - H[13C]O3- 5.252e-005 4.805e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.026 -136.025 0.001 (0) -[14C](4) 4.575e-016 - H[14C]O3- 3.696e-016 3.381e-016 -15.432 -15.471 -0.039 (0) - [14C]O2 7.691e-017 7.703e-017 -16.114 -16.113 0.001 (0) - CaH[14C]O3+ 7.805e-018 7.159e-018 -17.108 -17.145 -0.037 (0) - H[14C][18O]O2- 7.374e-019 6.746e-019 -18.132 -18.171 -0.039 (0) - H[14C]O[18O]O- 7.374e-019 6.746e-019 -18.132 -18.171 -0.039 (0) - H[14C]O2[18O]- 7.374e-019 6.746e-019 -18.132 -18.171 -0.039 (0) - Ca[14C]O3 4.279e-019 4.286e-019 -18.369 -18.368 0.001 (0) - [14C]O[18O] 3.198e-019 3.203e-019 -18.495 -18.494 0.001 (0) - [14C]O3-2 2.195e-019 1.538e-019 -18.659 -18.813 -0.155 (0) - CaH[14C]O2[18O]+ 1.557e-020 1.428e-020 -19.808 -19.845 -0.037 (0) - CaH[14C][18O]O2+ 1.557e-020 1.428e-020 -19.808 -19.845 -0.037 (0) - CaH[14C]O[18O]O+ 1.557e-020 1.428e-020 -19.808 -19.845 -0.037 (0) - Ca[14C]O2[18O] 2.561e-021 2.565e-021 -20.592 -20.591 0.001 (0) - H[14C][18O]O[18O]- 1.471e-021 1.346e-021 -20.832 -20.871 -0.039 (0) - H[14C]O[18O]2- 1.471e-021 1.346e-021 -20.832 -20.871 -0.039 (0) - H[14C][18O]2O- 1.471e-021 1.346e-021 -20.832 -20.871 -0.039 (0) - [14C]O2[18O]-2 1.314e-021 9.203e-022 -20.881 -21.036 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 4.690e-017 - O[18O] 4.681e-017 4.689e-017 -16.330 -16.329 0.001 (0) - [18O]2 4.670e-020 4.677e-020 -19.331 -19.330 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.01 -124.87 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.01 -21.51 -1.50 [14C][18O]2 - [14C]H4(g) -133.16 -136.02 -2.86 [14C]H4 - [14C]O2(g) -14.64 -16.11 -1.47 [14C]O2 - [14C]O[18O](g) -17.03 -18.81 -1.79 [14C]O[18O] - [18O]2(g) -17.04 -19.33 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.17 -13.02 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.32 -7.62 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.11 -4.92 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.01 -10.32 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.05 -122.91 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.08 -39.23 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.04 -13.93 -2.89 O2 - O[18O](g) -13.74 -16.63 -2.89 O[18O] - - -Reaction step 98. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 98 4.9000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.66e-002 - Calcite 4.58e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.82e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.78e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.96e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.12e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.15e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.47e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.43e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.58e-015 4.33e-018 7.68e-014 - Ca[14C]O2[18O](s) 2.20e-017 2.66e-020 4.73e-016 - Ca[14C]O[18O]2(s) 4.52e-020 5.47e-023 9.71e-019 - Ca[14C][18O]3(s) 3.09e-023 3.74e-026 6.64e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9826 permil - R(13C) 1.11492e-002 -2.7734 permil - R(14C) 7.76003e-014 6.5993 pmc - R(18O) H2O(l) 1.99521e-003 -4.9842 permil - R(18O) OH- 1.92124e-003 -41.872 permil - R(18O) H3O+ 2.04134e-003 18.024 permil - R(18O) O2(aq) 1.99521e-003 -4.9842 permil - R(13C) CO2(aq) 1.10694e-002 -9.9101 permil - R(14C) CO2(aq) 7.64928e-014 6.5051 pmc - R(18O) CO2(aq) 2.07917e-003 36.89 permil - R(18O) HCO3- 1.99521e-003 -4.9842 permil - R(13C) HCO3- 1.11657e-002 -1.2964 permil - R(14C) HCO3- 7.78295e-014 6.6188 pmc - R(18O) CO3-2 1.99521e-003 -4.9842 permil - R(13C) CO3-2 1.11497e-002 -2.7297 permil - R(14C) CO3-2 7.76063e-014 6.5998 pmc - R(18O) Calcite 2.05265e-003 23.662 permil - R(13C) Calcite 1.11878e-002 0.68164 permil - R(14C) Calcite 7.81382e-014 6.645 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.251e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7267e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.511e-005 6.492e-005 - [14C] 4.532e-016 4.519e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.129 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -7.806e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.540 -123.540 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 8.273e-040 - H2 4.136e-040 4.143e-040 -39.383 -39.383 0.001 (0) -O(0) 4.849e-014 - O2 2.415e-014 2.419e-014 -13.617 -13.616 0.001 (0) - O[18O] 9.635e-017 9.651e-017 -16.016 -16.015 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.496 -125.496 0.001 (0) -[13C](4) 6.511e-005 - H[13C]O3- 5.252e-005 4.805e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.657 -136.656 0.001 (0) -[14C](4) 4.532e-016 - H[14C]O3- 3.661e-016 3.349e-016 -15.436 -15.475 -0.039 (0) - [14C]O2 7.617e-017 7.630e-017 -16.118 -16.117 0.001 (0) - CaH[14C]O3+ 7.730e-018 7.091e-018 -17.112 -17.149 -0.037 (0) - H[14C][18O]O2- 7.304e-019 6.682e-019 -18.136 -18.175 -0.039 (0) - H[14C]O[18O]O- 7.304e-019 6.682e-019 -18.136 -18.175 -0.039 (0) - H[14C]O2[18O]- 7.304e-019 6.682e-019 -18.136 -18.175 -0.039 (0) - Ca[14C]O3 4.238e-019 4.245e-019 -18.373 -18.372 0.001 (0) - [14C]O[18O] 3.167e-019 3.173e-019 -18.499 -18.499 0.001 (0) - [14C]O3-2 2.174e-019 1.523e-019 -18.663 -18.817 -0.155 (0) - CaH[14C]O2[18O]+ 1.542e-020 1.415e-020 -19.812 -19.849 -0.037 (0) - CaH[14C][18O]O2+ 1.542e-020 1.415e-020 -19.812 -19.849 -0.037 (0) - CaH[14C]O[18O]O+ 1.542e-020 1.415e-020 -19.812 -19.849 -0.037 (0) - Ca[14C]O2[18O] 2.537e-021 2.541e-021 -20.596 -20.595 0.001 (0) - H[14C]O[18O]2- 1.457e-021 1.333e-021 -20.836 -20.875 -0.039 (0) - H[14C][18O]2O- 1.457e-021 1.333e-021 -20.836 -20.875 -0.039 (0) - H[14C][18O]O[18O]- 1.457e-021 1.333e-021 -20.836 -20.875 -0.039 (0) - [14C]O2[18O]-2 1.301e-021 9.116e-022 -20.886 -21.040 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 9.655e-017 - O[18O] 9.635e-017 9.651e-017 -16.016 -16.015 0.001 (0) - [18O]2 9.612e-020 9.628e-020 -19.017 -19.016 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.64 -125.50 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.01 -21.52 -1.50 [14C][18O]2 - [14C]H4(g) -133.80 -136.66 -2.86 [14C]H4 - [14C]O2(g) -14.65 -16.12 -1.47 [14C]O2 - [14C]O[18O](g) -17.03 -18.82 -1.79 [14C]O[18O] - [18O]2(g) -16.73 -19.02 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.18 -13.02 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.33 -7.62 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.11 -4.92 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.01 -10.32 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.68 -123.54 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.23 -39.38 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.72 -13.62 -2.89 O2 - O[18O](g) -13.42 -16.32 -2.89 O[18O] - - -Reaction step 99. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 99 4.9500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.71e-002 - Calcite 4.63e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.85e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.85e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.00e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.17e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.19e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.54e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.48e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.58e-015 4.24e-018 7.61e-014 - Ca[14C]O2[18O](s) 2.20e-017 2.61e-020 4.68e-016 - Ca[14C]O[18O]2(s) 4.52e-020 5.37e-023 9.62e-019 - Ca[14C][18O]3(s) 3.10e-023 3.67e-026 6.58e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9825 permil - R(13C) 1.11493e-002 -2.7603 permil - R(14C) 7.68669e-014 6.5369 pmc - R(18O) H2O(l) 1.99521e-003 -4.984 permil - R(18O) OH- 1.92124e-003 -41.872 permil - R(18O) H3O+ 2.04134e-003 18.024 permil - R(18O) O2(aq) 1.99521e-003 -4.984 permil - R(13C) CO2(aq) 1.10695e-002 -9.8971 permil - R(14C) CO2(aq) 7.57699e-014 6.4436 pmc - R(18O) CO2(aq) 2.07917e-003 36.89 permil - R(18O) HCO3- 1.99521e-003 -4.984 permil - R(13C) HCO3- 1.11659e-002 -1.2833 permil - R(14C) HCO3- 7.70940e-014 6.5562 pmc - R(18O) CO3-2 1.99521e-003 -4.984 permil - R(13C) CO3-2 1.11498e-002 -2.7166 permil - R(14C) CO3-2 7.68729e-014 6.5374 pmc - R(18O) Calcite 2.05265e-003 23.663 permil - R(13C) Calcite 1.11880e-002 0.69477 permil - R(14C) Calcite 7.73997e-014 6.5822 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.243e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6137e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.511e-005 6.492e-005 - [14C] 4.489e-016 4.476e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.047 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -7.807e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -122.885 -122.885 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.215 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.206e-039 - H2 6.031e-040 6.041e-040 -39.220 -39.219 0.001 (0) -O(0) 2.280e-014 - O2 1.136e-014 1.138e-014 -13.945 -13.944 0.001 (0) - O[18O] 4.532e-017 4.539e-017 -16.344 -16.343 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -124.841 -124.840 0.001 (0) -[13C](4) 6.511e-005 - H[13C]O3- 5.252e-005 4.805e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.215 -7.215 0.001 (0) - [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.006 -136.005 0.001 (0) -[14C](4) 4.489e-016 - H[14C]O3- 3.626e-016 3.317e-016 -15.441 -15.479 -0.039 (0) - [14C]O2 7.545e-017 7.558e-017 -16.122 -16.122 0.001 (0) - CaH[14C]O3+ 7.657e-018 7.024e-018 -17.116 -17.153 -0.037 (0) - H[14C][18O]O2- 7.235e-019 6.619e-019 -18.141 -18.179 -0.039 (0) - H[14C]O[18O]O- 7.235e-019 6.619e-019 -18.141 -18.179 -0.039 (0) - H[14C]O2[18O]- 7.235e-019 6.619e-019 -18.141 -18.179 -0.039 (0) - Ca[14C]O3 4.198e-019 4.205e-019 -18.377 -18.376 0.001 (0) - [14C]O[18O] 3.138e-019 3.143e-019 -18.503 -18.503 0.001 (0) - [14C]O3-2 2.153e-019 1.509e-019 -18.667 -18.821 -0.155 (0) - CaH[14C]O2[18O]+ 1.528e-020 1.401e-020 -19.816 -19.853 -0.037 (0) - CaH[14C][18O]O2+ 1.528e-020 1.401e-020 -19.816 -19.853 -0.037 (0) - CaH[14C]O[18O]O+ 1.528e-020 1.401e-020 -19.816 -19.853 -0.037 (0) - Ca[14C]O2[18O] 2.513e-021 2.517e-021 -20.600 -20.599 0.001 (0) - H[14C][18O]2O- 1.443e-021 1.321e-021 -20.841 -20.879 -0.039 (0) - H[14C][18O]O[18O]- 1.443e-021 1.321e-021 -20.841 -20.879 -0.039 (0) - H[14C]O[18O]2- 1.443e-021 1.321e-021 -20.841 -20.879 -0.039 (0) - [14C]O2[18O]-2 1.289e-021 9.029e-022 -20.890 -21.044 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 4.541e-017 - O[18O] 4.532e-017 4.539e-017 -16.344 -16.343 0.001 (0) - [18O]2 4.521e-020 4.528e-020 -19.345 -19.344 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.98 -124.84 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.02 -21.52 -1.50 [14C][18O]2 - [14C]H4(g) -133.15 -136.01 -2.86 [14C]H4 - [14C]O2(g) -14.65 -16.12 -1.47 [14C]O2 - [14C]O[18O](g) -17.03 -18.82 -1.79 [14C]O[18O] - [18O]2(g) -17.05 -19.34 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.18 -13.03 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.33 -7.63 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.12 -4.93 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.02 -10.33 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.02 -122.88 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.07 -39.22 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.05 -13.94 -2.89 O2 - O[18O](g) -13.75 -16.64 -2.89 O[18O] - - -Reaction step 100. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 100 5.0000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.76e-002 - Calcite 4.67e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.88e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.91e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.04e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.23e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.22e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.61e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.52e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.58e-015 4.16e-018 7.54e-014 - Ca[14C]O2[18O](s) 2.21e-017 2.57e-020 4.64e-016 - Ca[14C]O[18O]2(s) 4.53e-020 5.27e-023 9.53e-019 - Ca[14C][18O]3(s) 3.10e-023 3.60e-026 6.52e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9824 permil - R(13C) 1.11495e-002 -2.7474 permil - R(14C) 7.61473e-014 6.4757 pmc - R(18O) H2O(l) 1.99521e-003 -4.9839 permil - R(18O) OH- 1.92124e-003 -41.871 permil - R(18O) H3O+ 2.04134e-003 18.024 permil - R(18O) O2(aq) 1.99521e-003 -4.9839 permil - R(13C) CO2(aq) 1.10697e-002 -9.8844 permil - R(14C) CO2(aq) 7.50605e-014 6.3833 pmc - R(18O) CO2(aq) 2.07917e-003 36.89 permil - R(18O) HCO3- 1.99521e-003 -4.9839 permil - R(13C) HCO3- 1.11660e-002 -1.2705 permil - R(14C) HCO3- 7.63722e-014 6.4949 pmc - R(18O) CO3-2 1.99521e-003 -4.9839 permil - R(13C) CO3-2 1.11500e-002 -2.7037 permil - R(14C) CO3-2 7.61531e-014 6.4762 pmc - R(18O) Calcite 2.05265e-003 23.663 permil - R(13C) Calcite 1.11881e-002 0.70766 permil - R(14C) Calcite 7.66750e-014 6.5206 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2451e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.7724e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8048e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.511e-005 6.492e-005 - [14C] 4.447e-016 4.434e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.128 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -7.809e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.534 -123.533 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.088e-008 6.099e-008 -7.215 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 8.306e-040 - H2 4.153e-040 4.160e-040 -39.382 -39.381 0.001 (0) -O(0) 4.810e-014 - O2 2.396e-014 2.400e-014 -13.621 -13.620 0.001 (0) - O[18O] 9.559e-017 9.575e-017 -16.020 -16.019 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.489 -125.489 0.001 (0) -[13C](4) 6.511e-005 - H[13C]O3- 5.252e-005 4.805e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.088e-008 6.099e-008 -7.215 -7.215 0.001 (0) - [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.658 -136.657 0.001 (0) -[14C](4) 4.447e-016 - H[14C]O3- 3.592e-016 3.286e-016 -15.445 -15.483 -0.039 (0) - [14C]O2 7.475e-017 7.487e-017 -16.126 -16.126 0.001 (0) - CaH[14C]O3+ 7.585e-018 6.958e-018 -17.120 -17.157 -0.037 (0) - H[14C][18O]O2- 7.167e-019 6.557e-019 -18.145 -18.183 -0.039 (0) - H[14C]O[18O]O- 7.167e-019 6.557e-019 -18.145 -18.183 -0.039 (0) - H[14C]O2[18O]- 7.167e-019 6.557e-019 -18.145 -18.183 -0.039 (0) - Ca[14C]O3 4.158e-019 4.165e-019 -18.381 -18.380 0.001 (0) - [14C]O[18O] 3.108e-019 3.113e-019 -18.507 -18.507 0.001 (0) - [14C]O3-2 2.133e-019 1.494e-019 -18.671 -18.826 -0.155 (0) - CaH[14C]O2[18O]+ 1.513e-020 1.388e-020 -19.820 -19.858 -0.037 (0) - CaH[14C][18O]O2+ 1.513e-020 1.388e-020 -19.820 -19.858 -0.037 (0) - CaH[14C]O[18O]O+ 1.513e-020 1.388e-020 -19.820 -19.858 -0.037 (0) - Ca[14C]O2[18O] 2.489e-021 2.493e-021 -20.604 -20.603 0.001 (0) - H[14C][18O]O[18O]- 1.430e-021 1.308e-021 -20.845 -20.883 -0.039 (0) - H[14C]O[18O]2- 1.430e-021 1.308e-021 -20.845 -20.883 -0.039 (0) - H[14C][18O]2O- 1.430e-021 1.308e-021 -20.845 -20.883 -0.039 (0) - [14C]O2[18O]-2 1.277e-021 8.945e-022 -20.894 -21.048 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 9.578e-017 - O[18O] 9.559e-017 9.575e-017 -16.020 -16.019 0.001 (0) - [18O]2 9.536e-020 9.552e-020 -19.021 -19.020 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.63 -125.49 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.02 -21.53 -1.50 [14C][18O]2 - [14C]H4(g) -133.80 -136.66 -2.86 [14C]H4 - [14C]O2(g) -14.66 -16.13 -1.47 [14C]O2 - [14C]O[18O](g) -17.04 -18.83 -1.79 [14C]O[18O] - [18O]2(g) -16.73 -19.02 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.19 -13.03 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.33 -7.63 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.12 -4.93 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.02 -10.33 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.67 -123.53 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.23 -39.38 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.73 -13.62 -2.89 O2 - O[18O](g) -13.43 -16.32 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - --------------------------------------- -Reading input data for simulation 114. --------------------------------------- - --------------------------------- -End of Run after 23.307 Seconds. --------------------------------- - diff --git a/examples_pc/ex21.out b/examples_pc/ex21.out deleted file mode 100644 index 0ae2809f..00000000 --- a/examples_pc/ex21.out +++ /dev/null @@ -1,974 +0,0 @@ - Input file: ..\examples\ex21 - Output file: ex21.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Diffusion through Opalinus Clay in a radial diffusion cell, - Appelo and others, 2010, GCA, v. 74, p. 1201-1219. - SOLUTION_MASTER_SPECIES - Hto Hto 0.0 20 20 - Na_tr Na_tr+ 0.0 22 22 - Cl_tr Cl_tr- 0.0 36 36 - Cs Cs+ 0.0 132.905 132.905 - SOLUTION_SPECIES - Hto = Hto - log_k 0 - gamma 1e6 0 - dw 2.236e-9 - Na_tr+ = Na_tr+ - log_k 0 - gamma 4.0 0.075 - dw 1.33e-9 - erm_ddl 1.23 - Cl_tr- = Cl_tr- - log_k 0 - gamma 3.5 0.015 - dw 1.31e-9 # dw = dw(water) / 1.55 = 2.03e-9 / 1.55 - Cs+ = Cs+ - log_k 0 - gamma 3.5 0.015 - dw 2.07e-9 - erm_ddl 1.23 - SURFACE_MASTER_SPECIES - Su_fes Su_fes- # Frayed Edge Sites - Su_ii Su_ii- # Type II sites of intermediate strength - Su_ Su_- # Double layer, planar sites are modeled with EXCHANGE - SURFACE_SPECIES - Su_fes- = Su_fes- - log_k 0 - Na+ + Su_fes- = NaSu_fes - log_k 10 - Na_tr+ + Su_fes- = Na_trSu_fes - log_k 10 - K+ + Su_fes- = KSu_fes - log_k 12.4 - Cs+ + Su_fes- = CsSu_fes - log_k 17.14 - Su_ii- = Su_ii- - log_k 0 - Na+ + Su_ii- = NaSu_ii - log_k 10 - Na_tr+ + Su_ii- = Na_trSu_ii - log_k 10 - K+ + Su_ii- = KSu_ii - log_k 12.1 - Cs+ + Su_ii- = CsSu_ii - log_k 14.6 - Su_- = Su_- - log_k 0 - EXCHANGE_SPECIES - Na_tr+ + X- = Na_trX - log_k 0.0 - gamma 4.0 0.075 - Cs+ + X- = CsX - log_k 2.04 - gamma 3.5 0.015 - SOLUTION 0-2 column with only cell 1, two boundary solutions 0 and 2. - Na 1 - Cl 1 - END ------ -TITLE ------ - - Diffusion through Opalinus Clay in a radial diffusion cell, - Appelo and others, 2010, GCA, v. 74, p. 1201-1219. - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 0. column with only cell 1, two boundary solutions 0 and 2. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.000e-003 1.000e-003 - Na 1.000e-003 1.000e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 123 - Density (g/cm3) = 0.99708 - Volume (L) = 1.00298 - Activity of water = 1.000 - Ionic strength = 1.000e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.451e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.451e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 3 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11 - H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Cl 1.000e-003 - Cl- 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 18.07 -H(0) 1.416e-025 - H2 7.078e-026 7.079e-026 -25.150 -25.150 0.000 28.61 -Na 1.000e-003 - Na+ 1.000e-003 9.652e-004 -3.000 -3.015 -0.015 -1.39 - NaOH 9.767e-021 9.769e-021 -20.010 -20.010 0.000 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -22.05 -25.15 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -7.60 -6.03 1.57 NaCl - O2(g) -39.19 -42.08 -2.89 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - KNOBS - diagonal_scale true # -tolerance 1e-20 # because of low concentrations - SOLUTION 3 tracer solution - pH 7.6 - pe 14 O2(g) -1.0 - temp 23 - Na 240 - K 1.61 - Mg 16.9 - Ca 25.8 - Sr 0.505 - Cl 300 - S(6) 14.1 - Fe(2) 0.0 - Alkalinity 0.476 - Hto 1.14e-6 - water 0.2 - SELECTED_OUTPUT - file radial - reset false - USER_PUNCH - 1 nl$ = EOL$ # newline - 2 x$ = CHR$(35) # cross '#' - 3 sc$ = CHR$(59) # semicolon ';' - 4 pi = 2 * ARCTAN(1e10) # 3.14159... - 10 height = 0.052 # length of the clay cylinder / m - 20 r_int = 6.58e-3 # inner radius of clay cylinder / m - 30 r_ext = 25.4e-3 # outer radius - 40 thickn_filter1 = 1.8e-3 # tracer-in filter thickness / m - 50 thickn_filter2 = 1.6e-3 # tracer-out filter thickness / m - 60 por_filter1 = 0.418 # porosity - 70 por_filter2 = 0.367 - 80 G_filter1 = 4.18 # geometrical factor. (for filters, G = por / 10) - 90 G_filter2 = 3.67 - 100 V_end = 0.2 # volume of the tracer-out solution / L - 110 thickn_clay = r_ext - r_int # clay thickness / m - 120 por_clay = 0.159 - 130 rho_b_eps = 2.7 * (1 - por_clay) / por_clay # clay bulk density / porosity / (kg/L) - 140 CEC = 0.12 * rho_b_eps # CEC / (eq/L porewater) - 150 A_por = 37e3 * rho_b_eps # pore surface area / (m2/L porewater) - 160 DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1$(4), profile_y2$(4) - 170 DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs' - 180 READ tracer$(1), tracer$(2), tracer$(3), tracer$(4) - 200 DATA 86400 * 20, 86400 * 40, 86400 * 45, 86400 * 1000 - 210 READ exp_time(1), exp_time(2), exp_time(3), exp_time(4) - 230 DATA '1', '1', '1', '1' - 240 READ scale_y1$(1), scale_y1$(2), scale_y1$(3), scale_y1$(4) - 260 DATA '1', '1', '1', '1' - 270 READ scale_y2$(1), scale_y2$(2), scale_y2$(3), scale_y2$(4) - 280 DATA '0 1.2e-9', '0 2.5e-5', '0 2e-10', '0 auto' - 290 READ profile_y1$(1), profile_y1$(2), profile_y1$(3), profile_y1$(4) - 300 DATA '0 1.2e-9', '0 2.5e-5', '0 6e-10', '0 auto' - 310 READ profile_y2$(1), profile_y2$(2), profile_y2$(3), profile_y2$(4) - 350 Dw = 2.5e-9 # default tracer diffusion coefficient / (m2/s) - 360 nfilt1 = 1 # number of cells in filter 1 - 370 nfilt2 = 1 # number of cells in filter 2 - 380 nclay = 11 # number of clay cells - 390 f_free = 0.117 # fraction of free pore water (0.01 - 1) - 400 f_DL_charge = 0.45 # fraction of CEC charge in electrical double layer - 410 tort_n = -0.99 # exponent in Archie's law, -1.045 without filters - 420 G_clay = por_clay^tort_n # geometrical factor - 430 interlayer_D$ = 'false' # 'true' or 'false' for interlayer diffusion - 440 G_IL = 700 # geometrical factor for clay interlayers - 450 punch_time = 60 * 60 * 6 # punch time / seconds - 460 profile$ = 'true' # 'true' or 'false' for c/x profile visualization - 470 IF nfilt1 = 0 THEN thickn_filter1 = 0 - 480 IF nfilt2 = 0 THEN thickn_filter2 = 0 - 490 IF tot("Hto") > 1e-10 THEN tracer = 1 ELSE IF tot("Cl_tr") > 1e-10 THEN tracer = 2 ELSE tracer = 3 - 520 sol$ = nl$ + ' pH 7.6' + sc$ +' pe 14 O2(g) -1.0' + sc$ +' temp 23' - 530 sol$ = sol$ + nl$ + ' Na 240' + sc$ +' K 1.61' + sc$ +' Mg 16.9' + sc$ +' Ca 25.8' + sc$ +' Sr 0.505' - 540 sol$ = sol$ + nl$ + ' Cl 300' + sc$ +' S(6) 14.1' + sc$ +' Fe(2) 0.0' + sc$ +' Alkalinity 0.476' - 550 tracer_phases$ = nl$ + 'PHASES ' - 560 tracer_phases$ = tracer_phases$ + nl$ + ' A_Hto' + nl$ + ' Hto = Hto' + sc$ +' log_k -15' - 570 tracer_phases$ = tracer_phases$ + nl$ + ' A_Na_tr' + nl$ + ' Na_trCl = Na_tr+ + Cl-' + sc$ + ' log_k -14' - 580 tracer_phases$ = tracer_phases$ + nl$ + ' A_Cl_tr' + nl$ + ' NaCl_tr = Na+ + Cl_tr-' + sc$ +' log_k -14' - 590 tracer_phases$ = tracer_phases$ + nl$ + ' A_Cs' + nl$ + ' CsCl = Cs+ + Cl-' + sc$ + ' log_k -13' - 600 DIM tracer_equi$(4) - 610 FOR i = 1 TO 4 - 620 tracer_equi$(i) = nl$ + 'A_' + tracer$(i) + ' 0 0' - 630 NEXT i - 650 punch nl$ + 'PRINT ' + sc$ + ' -reset false' + sc$ + ' -echo_input true' + sc$ + ' -user_print true' - 660 IF nfilt1 = 0 THEN GOTO 800 - 670 punch nl$ + x$ + ' filter cells at tracer-in side...' - 680 r1 = r_int - thickn_filter1 - 690 xf1 = thickn_filter1 / nfilt1 - 700 FOR i = 1 TO nfilt1 - 710 num$ = TRIM(STR$(i + 3)) + sc$ - 720 V_water = 1e3 * height * por_filter1 * pi * (SQR(r1 + xf1) - SQR(r1)) - 730 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water) - 740 punch sol$ + nl$ - 750 r1 = r1 + xf1 - 760 NEXT i - 800 punch nl$ + nl$ + x$ + ' cells in Opalinus Clay...' - 810 r1 = r_int - 820 x = thickn_clay / nclay - 830 FOR i = 1 TO nclay - 840 num$ = TRIM(STR$(i + 3 + nfilt1)) + sc$ - 850 V_water = 1e3 * height * por_clay * pi * (SQR(r1 + x) - SQR(r1)) - 860 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water * f_free) - 870 punch sol$ - 880 IF f_free = 1 and tracer = 1 THEN GOTO 960 - 890 punch nl$ + 'SURFACE ' + num$ + ' -equil ' + num$ - 900 punch nl$ + ' Su_ ' + TRIM(STR$(f_DL_charge * CEC * V_water)) + STR$(A_por) + ' ' + STR$(V_water) - 910 punch nl$ + ' Su_ii ' + TRIM(STR$(7.88e-4 * rho_b_eps * V_water)) - 920 punch nl$ + ' Su_fes ' + TRIM(STR$(7.4e-5 * rho_b_eps * V_water)) - 930 IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por)) - 940 punch nl$ + 'EXCHANGE ' + num$ + ' -equil ' + num$ - 950 punch nl$ + ' X ' + TRIM(STR$((1 - f_DL_charge) * CEC * V_water)) + nl$ - 960 r1 = r1 + x - 970 NEXT i - 1000 IF nfilt2 = 0 THEN GOTO 1200 - 1010 punch nl$ + nl$ + x$ + ' tracer-out filter cells...' - 1020 r1 = r_ext - 1030 xf2 = thickn_filter2 / nfilt2 - 1040 FOR i = 1 TO nfilt2 - 1050 num$ = TRIM(STR$(i + 3 + nfilt1 + nclay)) + sc$ - 1060 V_water = 1e3 * height * por_filter2 * pi * (SQR(r1 + xf2) - SQR(r1)) - 1070 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water) - 1080 punch sol$ + nl$ - 1090 r1 = r1 + xf2 - 1100 NEXT i - 1200 punch nl$ + x$ + ' outside solution...' - 1210 num$ = TRIM(STR$(4 + nfilt1 + nclay + nfilt2)) + sc$ - 1220 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_end) - 1230 punch sol$ - 1240 punch nl$ + 'END' - 1300 punch nl$ + tracer_phases$ - 1310 punch nl$ + 'EQUILIBRIUM_PHASES ' + num$ + tracer_equi$(tracer) - 1312 If tracer = 3 THEN punch nl$ + tracer_equi$(tracer + 1) - 1320 punch nl$ + 'END' - 1400 IF nfilt1 > 0 THEN gf1 = por_filter1 / G_filter1 - 1410 IF nfilt2 > 0 THEN gf2 = por_filter2 / G_filter2 - 1420 g = por_clay / G_clay - 1500 IF nfilt1 = 0 THEN GOTO 1530 - 1510 r1 = r_int - thickn_filter1 - 1520 ff = (SQR(r1 + xf1) - SQR(r1)) * xf1 * G_filter1 / (r1 * 2) / 2 - 1530 ff1 = (SQR(r_int + x) - SQR(r_int)) * x * G_clay / (r_int * 2) / 2 - 1540 IF nfilt1 = 0 THEN ff = ff1 ELSE IF ff1 * 2 < ff THEN ff = ff1 * 2 - 1550 IF nfilt1 > 0 THEN ff1 = (SQR(r_int + x) - SQR(r_int)) * (xf1 / gf1 + x / g) / (2 * r_int * 2) - 1560 IF nfilt1 > 0 AND ff1 < ff THEN ff = ff1 - 1570 IF nfilt2 > 0 THEN ff1 = (SQR(r_ext + xf2) - SQR(r_ext)) * xf2 * G_filter2 / (r_ext * 2) - 1580 IF nfilt2 > 0 AND ff1 < ff THEN ff = ff1 - 1590 dt_max = 0.5 * ff / Dw - 1610 IF punch_time < dt_max THEN dt = punch_time ELSE dt = dt_max - 1620 punch_fr = 1 - 1630 IF dt < punch_time THEN punch_fr = ceil(punch_time / dt) - 1640 dt = punch_time / punch_fr - 1650 shifts = ceil(exp_time(tracer) / dt) - 1700 punch nl$ + nl$ + x$ + ' mixing factors...' - 1710 r1 = r_int - 1720 IF nfilt1 > 0 THEN r1 = r_int - thickn_filter1 - 1730 A = height * 2 * pi - 1740 FOR i = 0 TO nfilt1 + nclay + nfilt2 - 1750 IF i = 0 OR i = nfilt1 + nclay + nfilt2 THEN fbc = 2 ELSE fbc = 1 - 1760 IF i > nfilt1 OR nfilt1 = 0 THEN GOTO 1810 - 1770 IF i < nfilt1 THEN mixf = Dw * fbc / (xf1 / gf1) * dt * A * r1 / 1e-3 - 1780 IF i = nfilt1 THEN mixf = 2 * Dw / (xf1 / gf1 + x / g) * dt * A * r1 / 1e-3 - 1790 IF i < nfilt1 THEN r1 = r1 + xf1 ELSE r1 = r1 + x - 1800 GOTO 1880 - 1810 IF i > nfilt1 + nclay THEN GOTO 1860 - 1820 mixf = Dw * fbc / (x / g) * dt * A * r1 / 1e-3 - 1830 IF i = nfilt1 + nclay AND nfilt2 > 0 THEN mixf = 2 * Dw / (xf2 / gf2 + x / g) * dt * A * r1 / 1e-3 - 1840 IF i < nfilt1 + nclay THEN r1 = r1 + x ELSE r1 = r1 + xf2 - 1850 GOTO 1880 - 1860 mixf = Dw * fbc / (xf2 / gf2) * dt * A * r1 / 1e-3 - 1870 r1 = r1 + xf2 - 1880 punch nl$ + 'MIX ' + TRIM(STR$(i + 3)) + sc$ + STR$(i + 4) + STR$(mixf) - 1890 NEXT i - 1900 punch nl$ + 'END' - 2000 punch nl$ + 'TRANSPORT' - 2010 stag = 2 + nfilt1 + nclay + nfilt2 - 2020 punch nl$ + ' -warnings true' - 2030 punch nl$ + ' -shifts ' + TRIM(STR$(shifts)) - 2040 punch nl$ + ' -flow diff' + sc$ + ' -cells 1' + sc$ + ' -bcon 1 2' + sc$ + ' -stag ' + TRIM(STR$(stag)) - 2050 punch nl$ + ' -time ' + STR$(dt) - 2060 punch nl$ + ' -multi_D true ' + STR$(Dw) + STR$(por_clay) + ' 0.0 ' + TRIM(STR$(-tort_n)) - 2070 punch nl$ + ' -interlayer_D ' + interlayer_D$ + ' 0.001 0.0 ' + TRIM(STR$(G_IL)) - 2080 punch nl$ + ' -punch_fr ' + TRIM(STR$(punch_fr)) + sc$ + ' -punch_c ' + TRIM(STR$(2 + stag)) - 2180 FOR i = 0 to 1 - 2190 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + i)) + ' Example 21' + nl$ - 2200 punch nl$ + ' -chart_title " ' + tracer$(tracer + i) + ' Diffusion to Outer Cell"' - 2210 punch nl$ + ' -plot_tsv_file ex21_' + tracer$(tracer + i) + '_rad.tsv' - 2220 punch nl$ + ' -axis_scale x_axis 0 ' + TRIM(STR$(exp_time(tracer + i) / (3600 * 24))) - 2230 punch nl$ + ' -axis_titles "Time, in days" "Flux, in moles per square meter per second" "Accumulated mass, in moles"' - 2240 punch nl$ + ' -plot_concentration_vs time' - 2250 punch nl$ + ' 10 days = total_time / (3600 * 24)' - 2260 punch nl$ + ' 20 a = equi("A_' + tracer$(tracer + i) + '")' - 2270 punch nl$ + ' 30 IF get(1) = 0 AND total_time > 0 THEN put(total_time, 1)' - 2280 punch nl$ + ' 40 dt = get(1)' - 2290 A = 2 * pi * r_ext * height - 2300 i$ = TRIM(STR$(2 + i)) - 2310 punch nl$ + ' 50 plot_xy days - dt / (2 * 3600 * 24), (a - get(' + i$ + ')) / dt /' + STR$(A) + ', color = Green, symbol = None' - 2320 punch nl$ + ' 60 put(a, ' + i$ + ')' - 2330 punch nl$ + ' 70 plot_xy days, equi("A_' + tracer$(tracer + i) + '"), y_axis = 2, color = Red, symbol = None' - 2340 IF tracer < 3 THEN GOTO 2360 - 2350 NEXT i - 2360 punch nl$ + 'END' - 2400 IF profile$ = 'true' THEN GOSUB 3000 - 2410 IF tracer < 3 THEN END # finished for Hto and Cl - 2420 IF profile$ = 'false' THEN punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer)) + sc$ + ' -detach' ELSE punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + 4)) + sc$ + ' -detach' - 2440 tracer = tracer + 1 - 2450 punch nl$ + 'TRANSPORT' - 2460 shifts = ceil((exp_time(tracer) - exp_time(tracer - 1))/ dt) - 2480 punch nl$ + ' -shifts ' + TRIM(STR$(shifts)) - 2490 punch nl$ + ' -punch_fr ' + TRIM(STR$(punch_fr)) + sc$ + ' -punch_c ' + TRIM(STR$(2 + stag)) - 2500 punch nl$ + 'END' - 2510 IF profile$ = 'true' THEN GOSUB 3000 - 2520 END # finished... - 3000 punch nl$ + 'TRANSPORT' - 3010 punch nl$ + ' -shifts 0' - 3020 punch nl$ + ' -punch_fr 2' + sc$ + ' -punch_c 3-' + TRIM(STR$(2 + stag)) - 3030 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer)) + sc$ + ' -detach' - 3040 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + 4)) + ' Example 21' + nl$ - 3050 punch nl$ + ' -chart_title "' + tracer$(tracer) + ' Concentration Profile: Filter1 | Clay | Filter2"' - 3060 REM punch nl$ + ' -plot_tsv_file + tracer$(tracer) + '_prof.tsv' - 3070 punch nl$ + ' -axis_scale x_axis 0 ' + TRIM(STR$((thickn_filter1 + thickn_clay + thickn_filter2) * 1e3)) - 3080 punch nl$ + ' -axis_scale y_axis ' + profile_y1$(tracer) - 3090 punch nl$ + ' -axis_scale sy_axis ' + profile_y2$(tracer) - 3100 punch nl$ + ' -axis_titles ' + '"Distance, in millimeters" "Free pore-water molality" "Total molality"' - 3110 punch nl$ + ' -headings ' + tracer$(tracer) + '_free ' + tracer$(tracer) + '_tot' - 3120 punch nl$ + ' -plot_concentration_vs x' - 3130 punch nl$ + ' -initial_solutions true' - 3140 punch nl$ + ' 10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14)' - 3150 punch nl$ + ' 20 IF (' + TRIM(STR$(nfilt1)) + ' = 0 OR cell_no > ' + TRIM(STR$(nfilt1 + 3)) + ') THEN GOTO 60' - 3160 punch nl$ + ' 30 IF (cell_no = 4) THEN xval = xval + 0.5 * ' + TRIM(STR$(xf1)) - 3170 punch nl$ + ' 40 IF (cell_no > 4 AND cell_no < ' + TRIM(STR$(nfilt1 + 4)) + ') THEN xval = xval + ' + TRIM(STR$(xf1)) - 3180 punch nl$ + ' 50 GOTO 200' - 3190 punch nl$ + ' 60 IF (cell_no = ' + TRIM(STR$(4 + nfilt1)) + ') THEN xval = xval + 0.5 * ' + TRIM(STR$(xf1)) + ' + 0.5 * ' + TRIM(STR$(x)) - 3200 punch nl$ + ' 70 IF (cell_no > ' + TRIM(STR$(4 + nfilt1)) + ' AND cell_no < ' + TRIM(STR$(4 + nfilt1 + nclay)) + ') THEN xval = xval + ' + TRIM(STR$(x)) + ' ELSE GOTO 90' - 3210 punch nl$ + ' 80 GOTO 200' - 3220 punch nl$ + ' 90 IF (cell_no = ' + TRIM(STR$(4 + nfilt1 + nclay)) + ') THEN xval = xval + 0.5 * ' + TRIM(STR$(x)) + ' + 0.5 * ' + TRIM(STR$(xf2)) - 3230 punch nl$ + ' 100 IF (cell_no > ' + TRIM(STR$(4 + nfilt1 + nclay)) + ' AND cell_no <= ' + TRIM(STR$(3 + nfilt1 + nclay + nfilt2)) + ') THEN xval = xval + ' + TRIM(STR$(xf2)) - 3240 punch nl$ + ' 110 IF (cell_no = ' + TRIM(STR$(4 + nfilt1 + nclay + nfilt2)) + ') THEN xval = xval + 0.5 * ' + TRIM(STR$(xf2)) - 3250 punch nl$ + ' 200 y1 = TOT("' + tracer$(tracer) + '")' - 3260 punch nl$ + ' 210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus' - 3270 punch nl$ + ' 220 IF cell_no = 3 THEN put(y1, 15)' - 3280 punch nl$ + ' 230 IF (cell_no < ' + TRIM(STR$(4 + nfilt1)) + ' OR cell_no > ' + TRIM(STR$(3 + nfilt1 + nclay)) + ') THEN GOTO 400' - 3290 punch nl$ + ' 240 y2 = SYS("' + tracer$(tracer) + '") / (tot("water") + edl("water"))' - 3310 punch nl$ + ' 250 REM y2 = y2 / ' + TRIM(STR$(rho_b_eps)) + x$ + ' conc / kg solid' - 3320 punch nl$ + ' 260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2' - 3330 punch nl$ + ' 270 IF (cell_no > ' + TRIM(STR$(5 + nfilt1)) + ') THEN GOTO 400' - 3340 punch nl$ + ' 280 IF ' + TRIM(STR$(nfilt1)) + ' THEN plot_xy ' + TRIM(STR$(thickn_filter1 * 1e3)) + ', get(15), color = Black, symbol = None' - 3350 punch nl$ + ' 290 IF ' + TRIM(STR$(nfilt2)) + ' THEN plot_xy ' + TRIM(STR$((thickn_filter1 + thickn_clay) * 1e3)) + ', get(15), color = Black, symbol = None' - 3360 punch nl$ + ' 300 put(0, 15)' - 3370 punch nl$ + ' 400 put(xval, 14)' - 3380 punch nl$ + 'END' - 3390 RETURN - END -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 3. tracer solution - -WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Alkalinity 4.760e-004 9.520e-005 - Ca 2.580e-002 5.160e-003 - Cl 3.000e-001 6.000e-002 - Hto 1.140e-009 2.280e-010 - K 1.610e-003 3.220e-004 - Mg 1.690e-002 3.380e-003 - Na 2.400e-001 4.800e-002 - S(6) 1.410e-002 2.820e-003 - Sr 5.050e-004 1.010e-004 - -----------------------------Description of solution---------------------------- - - pH = 7.600 - pe = 13.120 Equilibrium with O2(g) - Specific Conductance (uS/cm, 23 oC) = 29877 - Density (g/cm3) = 1.01169 - Volume (L) = 0.20165 - Activity of water = 0.990 - Ionic strength = 3.657e-001 - Mass of water (kg) = 2.000e-001 - Total carbon (mol/kg) = 4.793e-004 - Total CO2 (mol/kg) = 4.793e-004 - Temperature (deg C) = 23.00 - Electrical balance (eq) = -1.312e-004 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.10 - Iterations = 6 - Total H = 2.220258e+001 - Total O = 1.111286e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 5.192e-007 3.419e-007 -6.285 -6.466 -0.181 -3.26 - H+ 3.238e-008 2.512e-008 -7.490 -7.600 -0.110 0.00 - H2O 5.551e+001 9.899e-001 1.744 -0.004 0.000 18.06 -C(4) 4.793e-004 - HCO3- 3.229e-004 2.295e-004 -3.491 -3.639 -0.148 26.37 - NaHCO3 9.167e-005 9.972e-005 -4.038 -4.001 0.037 19.41 - CaHCO3+ 2.585e-005 1.871e-005 -4.588 -4.728 -0.140 9.84 - MgHCO3+ 1.824e-005 1.230e-005 -4.739 -4.910 -0.171 5.70 - CO2 1.235e-005 1.343e-005 -4.908 -4.872 0.037 30.80 - CaCO3 4.029e-006 4.383e-006 -5.395 -5.358 0.037 -14.61 - MgCO3 1.615e-006 1.757e-006 -5.792 -5.755 0.037 -17.09 - CO3-2 1.612e-006 4.110e-007 -5.793 -6.386 -0.593 -1.89 - SrHCO3+ 5.910e-007 4.200e-007 -6.228 -6.377 -0.148 (0) - NaCO3- 4.415e-007 3.137e-007 -6.355 -6.503 -0.148 0.60 - SrCO3 2.913e-008 3.169e-008 -7.536 -7.499 0.037 -14.14 -Ca 2.580e-002 - Ca+2 2.378e-002 6.598e-003 -1.624 -2.181 -0.557 -17.02 - CaSO4 1.991e-003 2.166e-003 -2.701 -2.664 0.037 7.42 - CaHCO3+ 2.585e-005 1.871e-005 -4.588 -4.728 -0.140 9.84 - CaCO3 4.029e-006 4.383e-006 -5.395 -5.358 0.037 -14.61 - CaOH+ 5.899e-008 4.315e-008 -7.229 -7.365 -0.136 (0) - CaHSO4+ 4.754e-010 3.477e-010 -9.323 -9.459 -0.136 (0) -Cl 3.000e-001 - Cl- 3.000e-001 2.017e-001 -0.523 -0.695 -0.172 18.53 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.617 -44.580 0.037 28.61 -Hto 1.140e-009 - Hto 1.140e-009 1.140e-009 -8.943 -8.943 0.000 (0) -K 1.610e-003 - K+ 1.591e-003 1.061e-003 -2.798 -2.974 -0.176 9.40 - KSO4- 1.899e-005 1.349e-005 -4.722 -4.870 -0.148 (0) -Mg 1.690e-002 - Mg+2 1.511e-002 4.618e-003 -1.821 -2.336 -0.515 -20.64 - MgSO4 1.771e-003 1.927e-003 -2.752 -2.715 0.037 5.76 - MgHCO3+ 1.824e-005 1.230e-005 -4.739 -4.910 -0.171 5.70 - MgCO3 1.615e-006 1.757e-006 -5.792 -5.755 0.037 -17.09 - MgOH+ 7.505e-007 5.510e-007 -6.125 -6.259 -0.134 (0) -Na 2.400e-001 - Na+ 2.377e-001 1.722e-001 -0.624 -0.764 -0.140 -0.90 - NaSO4- 2.248e-003 1.597e-003 -2.648 -2.797 -0.148 21.10 - NaHCO3 9.167e-005 9.972e-005 -4.038 -4.001 0.037 19.41 - NaCO3- 4.415e-007 3.137e-007 -6.355 -6.503 -0.148 0.60 - NaOH 5.413e-018 5.889e-018 -17.267 -17.230 0.037 (0) -O(0) 2.437e-004 - O2 1.218e-004 1.325e-004 -3.914 -3.878 0.037 30.24 -S(6) 1.410e-002 - SO4-2 8.029e-003 1.874e-003 -2.095 -2.727 -0.632 15.89 - NaSO4- 2.248e-003 1.597e-003 -2.648 -2.797 -0.148 21.10 - CaSO4 1.991e-003 2.166e-003 -2.701 -2.664 0.037 7.42 - MgSO4 1.771e-003 1.927e-003 -2.752 -2.715 0.037 5.76 - SrSO4 4.204e-005 4.573e-005 -4.376 -4.340 0.037 24.16 - KSO4- 1.899e-005 1.349e-005 -4.722 -4.870 -0.148 (0) - HSO4- 5.993e-009 4.384e-009 -8.222 -8.358 -0.136 40.64 - CaHSO4+ 4.754e-010 3.477e-010 -9.323 -9.459 -0.136 (0) -Sr 5.050e-004 - Sr+2 4.623e-004 1.281e-004 -3.335 -3.892 -0.557 -16.73 - SrSO4 4.204e-005 4.573e-005 -4.376 -4.340 0.037 24.16 - SrHCO3+ 5.910e-007 4.200e-007 -6.228 -6.377 -0.148 (0) - SrCO3 2.913e-008 3.169e-008 -7.536 -7.499 0.037 -14.14 - SrOH+ 3.694e-010 2.590e-010 -9.432 -9.587 -0.154 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(296 K, 1 atm) - - Anhydrite -0.65 -4.91 -4.26 CaSO4 - Aragonite -0.24 -8.57 -8.32 CaCO3 - Calcite -0.10 -8.57 -8.47 CaCO3 - Celestite 0.03 -6.62 -6.65 SrSO4 - CO2(g) -3.43 -4.87 -1.44 CO2 - Dolomite -0.25 -17.29 -17.04 CaMg(CO3)2 - Gypsum -0.34 -4.92 -4.58 CaSO4:2H2O - H2(g) -41.48 -44.58 -3.10 H2 - H2O(g) -1.56 -0.00 1.55 H2O - Halite -3.03 -1.46 1.57 NaCl - O2(g) -1.00 -3.88 -2.88 O2 Pressure 0.1 atm, phi 1.000. - Strontianite -1.01 -10.28 -9.27 SrCO3 - Sylvite -4.55 -3.67 0.88 KCl - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - - PRINT - selected_output false - status false - PRINT - reset false - user_print true - SOLUTION 4 - water 1.3963e-003 - pH 7.6 - pe 14 O2(g) -1.0 - temp 23 - Na 240 - K 1.61 - Mg 16.9 - Ca 25.8 - Sr 0.505 - Cl 300 - S(6) 14.1 - Fe(2) 0.0 - Alkalinity 0.476 - SOLUTION 5 - water 7.7322e-005 - pH 7.6 - pe 14 O2(g) -1.0 - temp 23 - Na 240 - K 1.61 - Mg 16.9 - Ca 25.8 - Sr 0.505 - Cl 300 - S(6) 14.1 - Fe(2) 0.0 - Alkalinity 0.476 - SURFACE 5 - equilibrate 5 - Su_ 5.0965e-004 5.2840e+005 6.6087e-004 - Su_ii 7.4371e-006 - Su_fes 6.9841e-007 - donnan 1.6711e-009 - EXCHANGE 5 - equilibrate 5 - X 6.2290e-004 - SOLUTION 6 - water 9.5113e-005 - pH 7.6 - pe 14 O2(g) -1.0 - temp 23 - Na 240 - K 1.61 - Mg 16.9 - Ca 25.8 - Sr 0.505 - Cl 300 - S(6) 14.1 - Fe(2) 0.0 - Alkalinity 0.476 - SURFACE 6 - equilibrate 6 - Su_ 6.2692e-004 5.2840e+005 8.1293e-004 - Su_ii 9.1484e-006 - Su_fes 8.5911e-007 - donnan 1.6711e-009 - EXCHANGE 6 - equilibrate 6 - X 7.6624e-004 - SOLUTION 7 - water 1.1291e-004 - pH 7.6 - pe 14 O2(g) -1.0 - temp 23 - Na 240 - K 1.61 - Mg 16.9 - Ca 25.8 - Sr 0.505 - Cl 300 - S(6) 14.1 - Fe(2) 0.0 - Alkalinity 0.476 - SURFACE 7 - equilibrate 7 - Su_ 7.4419e-004 5.2840e+005 9.6500e-004 - Su_ii 1.0860e-005 - Su_fes 1.0198e-006 - donnan 1.6711e-009 - EXCHANGE 7 - equilibrate 7 - X 9.0957e-004 - SOLUTION 8 - water 1.3070e-004 - pH 7.6 - pe 14 O2(g) -1.0 - temp 23 - Na 240 - K 1.61 - Mg 16.9 - Ca 25.8 - Sr 0.505 - Cl 300 - S(6) 14.1 - Fe(2) 0.0 - Alkalinity 0.476 - SURFACE 8 - equilibrate 8 - Su_ 8.6146e-004 5.2840e+005 1.1171e-003 - Su_ii 1.2571e-005 - Su_fes 1.1805e-006 - donnan 1.6711e-009 - EXCHANGE 8 - equilibrate 8 - X 1.0529e-003 - SOLUTION 9 - water 1.4849e-004 - pH 7.6 - pe 14 O2(g) -1.0 - temp 23 - Na 240 - K 1.61 - Mg 16.9 - Ca 25.8 - Sr 0.505 - Cl 300 - S(6) 14.1 - Fe(2) 0.0 - Alkalinity 0.476 - SURFACE 9 - equilibrate 9 - Su_ 9.7873e-004 5.2840e+005 1.2691e-003 - Su_ii 1.4282e-005 - Su_fes 1.3412e-006 - donnan 1.6711e-009 - EXCHANGE 9 - equilibrate 9 - X 1.1962e-003 - SOLUTION 10 - water 1.6628e-004 - pH 7.6 - pe 14 O2(g) -1.0 - temp 23 - Na 240 - K 1.61 - Mg 16.9 - Ca 25.8 - Sr 0.505 - Cl 300 - S(6) 14.1 - Fe(2) 0.0 - Alkalinity 0.476 - SURFACE 10 - equilibrate 10 - Su_ 1.0960e-003 5.2840e+005 1.4212e-003 - Su_ii 1.5994e-005 - Su_fes 1.5019e-006 - donnan 1.6711e-009 - EXCHANGE 10 - equilibrate 10 - X 1.3396e-003 - SOLUTION 11 - water 1.8407e-004 - pH 7.6 - pe 14 O2(g) -1.0 - temp 23 - Na 240 - K 1.61 - Mg 16.9 - Ca 25.8 - Sr 0.505 - Cl 300 - S(6) 14.1 - Fe(2) 0.0 - Alkalinity 0.476 - SURFACE 11 - equilibrate 11 - Su_ 1.2133e-003 5.2840e+005 1.5733e-003 - Su_ii 1.7705e-005 - Su_fes 1.6626e-006 - donnan 1.6711e-009 - EXCHANGE 11 - equilibrate 11 - X 1.4829e-003 - SOLUTION 12 - water 2.0186e-004 - pH 7.6 - pe 14 O2(g) -1.0 - temp 23 - Na 240 - K 1.61 - Mg 16.9 - Ca 25.8 - Sr 0.505 - Cl 300 - S(6) 14.1 - Fe(2) 0.0 - Alkalinity 0.476 - SURFACE 12 - equilibrate 12 - Su_ 1.3305e-003 5.2840e+005 1.7253e-003 - Su_ii 1.9416e-005 - Su_fes 1.8233e-006 - donnan 1.6711e-009 - EXCHANGE 12 - equilibrate 12 - X 1.6262e-003 - SOLUTION 13 - water 2.1966e-004 - pH 7.6 - pe 14 O2(g) -1.0 - temp 23 - Na 240 - K 1.61 - Mg 16.9 - Ca 25.8 - Sr 0.505 - Cl 300 - S(6) 14.1 - Fe(2) 0.0 - Alkalinity 0.476 - SURFACE 13 - equilibrate 13 - Su_ 1.4478e-003 5.2840e+005 1.8774e-003 - Su_ii 2.1127e-005 - Su_fes 1.9840e-006 - donnan 1.6711e-009 - EXCHANGE 13 - equilibrate 13 - X 1.7696e-003 - SOLUTION 14 - water 2.3745e-004 - pH 7.6 - pe 14 O2(g) -1.0 - temp 23 - Na 240 - K 1.61 - Mg 16.9 - Ca 25.8 - Sr 0.505 - Cl 300 - S(6) 14.1 - Fe(2) 0.0 - Alkalinity 0.476 - SURFACE 14 - equilibrate 14 - Su_ 1.5651e-003 5.2840e+005 2.0295e-003 - Su_ii 2.2839e-005 - Su_fes 2.1448e-006 - donnan 1.6711e-009 - EXCHANGE 14 - equilibrate 14 - X 1.9129e-003 - SOLUTION 15 - water 2.5524e-004 - pH 7.6 - pe 14 O2(g) -1.0 - temp 23 - Na 240 - K 1.61 - Mg 16.9 - Ca 25.8 - Sr 0.505 - Cl 300 - S(6) 14.1 - Fe(2) 0.0 - Alkalinity 0.476 - SURFACE 15 - equilibrate 15 - Su_ 1.6824e-003 5.2840e+005 2.1815e-003 - Su_ii 2.4550e-005 - Su_fes 2.3055e-006 - donnan 1.6711e-009 - EXCHANGE 15 - equilibrate 15 - X 2.0562e-003 - SOLUTION 16 - water 5.0266e-003 - pH 7.6 - pe 14 O2(g) -1.0 - temp 23 - Na 240 - K 1.61 - Mg 16.9 - Ca 25.8 - Sr 0.505 - Cl 300 - S(6) 14.1 - Fe(2) 0.0 - Alkalinity 0.476 - SOLUTION 17 - water 2.0000e-001 - pH 7.6 - pe 14 O2(g) -1.0 - temp 23 - Na 240 - K 1.61 - Mg 16.9 - Ca 25.8 - Sr 0.505 - Cl 300 - S(6) 14.1 - Fe(2) 0.0 - Alkalinity 0.476 - END - PHASES - A_Hto - Hto = Hto - log_k -15 - A_Na_tr - Na_trCl = Na_tr+ + Cl- - log_k -14 - A_Cl_tr - NaCl_tr = Na+ + Cl_tr- - log_k -14 - A_Cs - CsCl = Cs+ + Cl- - log_k -13 - EQUILIBRIUM_PHASES 17 - A_Hto 0 0 - END - MIX 3 - 4 6.6932e-004 - MIX 4 - 5 1.9640e-004 - MIX 5 - 6 1.5725e-004 - MIX 6 - 7 1.8971e-004 - MIX 7 - 8 2.2216e-004 - MIX 8 - 9 2.5461e-004 - MIX 9 - 10 2.8706e-004 - MIX 10 - 11 3.1951e-004 - MIX 11 - 12 3.5196e-004 - MIX 12 - 13 3.8441e-004 - MIX 13 - 14 4.1686e-004 - MIX 14 - 15 4.4931e-004 - MIX 15 - 16 7.7653e-004 - MIX 16 - 17 4.2533e-003 - END - TRANSPORT - warnings true - shifts 1120 - flow_direction diff - cells 1 - bcond 1 2 - stagnant 15 - timest 1.5429e+003 - multi_d true 2.5000e-009 1.5900e-001 0.0 9.9000e-001 - interlayer_d false 0.001 0.0 700 - punch_frequency 14 - punch_cells 17 - USER_GRAPH 1 Example 21 -WARNING: No cell-lengths were read; length = 1 m assumed. -WARNING: No dispersivities were read; disp = 0 assumed. - -chart_title " Hto Diffusion to Outer Cell" - -plot_tsv_file ex21_Hto_rad.tsv - -axis_scale x_axis 0 20 - -axis_titles "Time, in days" "Flux, in moles per square meter per second" "Accumulated mass, in moles" - -plot_concentration_vs time - 10 days = total_time / (3600 * 24) - 20 a = equi("A_Hto") - 30 IF get(1) = 0 AND total_time > 0 THEN put(total_time, 1) - 40 dt = get(1) - 50 plot_xy days - dt / (2 * 3600 * 24), (a - get(2)) / dt / 8.2988e-003, color = Green, symbol = None - 60 put(a, 2) - 70 plot_xy days, equi("A_Hto"), y_axis = 2, color = Red, symbol = None - END -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-016 ... - - TRANSPORT - shifts 0 - punch_frequency 2 - punch_cells 3-17 - USER_GRAPH 1 - -detach - USER_GRAPH 5 Example 21 - -chart_title "Hto Concentration Profile: Filter1 | Clay | Filter2" - -axis_scale x_axis 0 2.2220e+001 - -axis_scale y_axis 0 1.2e-9 - -axis_scale sy_axis 0 1.2e-9 - -axis_titles "Distance, in millimeters" "Free pore-water molality" "Total molality" - -headings Hto_free Hto_tot - -plot_concentration_vs x - -initial_solutions true - 10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14) - 20 IF (1 = 0 OR cell_no > 4) THEN GOTO 60 - 30 IF (cell_no = 4) THEN xval = xval + 0.5 * 1.8000e-003 - 40 IF (cell_no > 4 AND cell_no < 5) THEN xval = xval + 1.8000e-003 - 50 GOTO 200 - 60 IF (cell_no = 5) THEN xval = xval + 0.5 * 1.8000e-003 + 0.5 * 1.7109e-003 - 70 IF (cell_no > 5 AND cell_no < 16) THEN xval = xval + 1.7109e-003 ELSE GOTO 90 - 80 GOTO 200 - 90 IF (cell_no = 16) THEN xval = xval + 0.5 * 1.7109e-003 + 0.5 * 1.6000e-003 - 100 IF (cell_no > 16 AND cell_no <= 16) THEN xval = xval + 1.6000e-003 - 110 IF (cell_no = 17) THEN xval = xval + 0.5 * 1.6000e-003 - 200 y1 = TOT("Hto") - 210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus - 220 IF cell_no = 3 THEN put(y1, 15) - 230 IF (cell_no < 5 OR cell_no > 15) THEN GOTO 400 - 240 y2 = SYS("Hto") / (tot("water") + edl("water")) - 250 REM y2 = y2 / 1.4281e+001 - 260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2 - 270 IF (cell_no > 6) THEN GOTO 400 - 280 IF 1 THEN plot_xy 1.8000e+000, get(15), color = Black, symbol = None - 290 IF 1 THEN plot_xy 2.0620e+001, get(15), color = Black, symbol = None - 300 put(0, 15) - 400 put(xval, 14) - END - END --------------------------------- -End of Run after 22.075 Seconds. --------------------------------- - diff --git a/examples_pc/ex22.out b/examples_pc/ex22.out deleted file mode 100644 index fcead6b0..00000000 --- a/examples_pc/ex22.out +++ /dev/null @@ -1,10359 +0,0 @@ - Input file: ..\examples\ex22 - Output file: ex22.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -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. - SOLUTION 1 - GAS_PHASE 1 - fixed_volume - CO2(g) 0 - H2O(g) 0 - REACTION - CO2 1 - 0 27*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" - -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 - -connect_simulations false - 10 plot_xy gas_vm, gas_p symbol = None - -end - 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. - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Pure water - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.007e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.217e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 - Iterations = 0 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.013e-007 1.012e-007 -6.995 -6.995 -0.000 -4.14 - H+ 1.001e-007 1.000e-007 -7.000 -7.000 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 0.000 0.000 18.07 -H(0) 1.416e-025 - H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 28.61 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -22.05 -25.15 -3.10 H2 - H2O(g) -1.50 0.00 1.50 H2O - O2(g) -39.19 -42.08 -2.89 O2 - - ------------------------------------------ -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 reaction 1. - -Reaction 1. - - 0.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.03 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 7.78e+002 liters/mole - P * Vm / RT: 0.99951 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) -99.99 0.000e+000 1.000 0.000e+000 0.000e+000 0.000e+000 -H2O(g) -1.50 3.143e-002 1.000 0.000e+000 1.285e-003 1.285e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Pure water - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 10.804 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99700 - Volume (L) = 1.00299 - Activity of water = 1.000 - Ionic strength = 1.006e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.217e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 0.03 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 - Iterations = 13 - Total H = 1.110099e+002 - Total O = 5.550493e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.013e-007 1.012e-007 -6.995 -6.995 -0.000 -4.14 - H+ 1.000e-007 1.000e-007 -7.000 -7.000 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -H(0) 3.486e-039 - H2 1.743e-039 1.743e-039 -38.759 -38.759 0.000 28.61 -O(0) 2.744e-015 - O2 1.372e-015 1.372e-015 -14.863 -14.863 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 0 atm) - - H2(g) -35.66 -38.76 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 1.000. - O2(g) -11.97 -14.86 -2.89 O2 - - -Reaction step 2. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 13.20 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.71e+000 liters/mole - P * Vm / RT: 0.92376 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.12 1.316e+001 0.928 0.000e+000 5.825e-001 5.825e-001 -H2O(g) -1.45 3.584e-002 0.878 1.285e-003 1.586e-003 3.006e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 4.175e-001 4.175e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.365 Charge balance - pe = 2.240 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 171 - Density (g/cm3) = 1.00328 - Volume (L) = 1.03541 - Activity of water = 0.993 - Ionic strength = 4.420e-004 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 4.175e-001 - Temperature (deg C) = 25.00 - Pressure (atm) = 13.20 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 37 - Total H = 1.110093e+002 - Total O = 5.633966e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 4.420e-004 4.319e-004 -3.355 -3.365 -0.010 0.00 - OH- 2.410e-011 2.353e-011 -10.618 -10.628 -0.010 -4.07 - H2O 5.551e+001 9.929e-001 1.744 -0.003 0.000 18.06 -C(-4) 1.475e-021 - CH4 1.475e-021 1.475e-021 -20.831 -20.831 0.000 32.22 -C(4) 4.175e-001 - CO2 4.171e-001 4.171e-001 -0.380 -0.380 0.000 30.29 - HCO3- 4.420e-004 4.316e-004 -3.355 -3.365 -0.010 24.59 - CO3-2 5.230e-011 4.755e-011 -10.282 -10.323 -0.041 -4.31 -H(0) 8.607e-015 - H2 4.303e-015 4.304e-015 -14.366 -14.366 0.000 28.60 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -63.665 -63.665 0.000 30.38 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 13 atm) - - CH4(g) -18.00 -20.83 -2.83 CH4 - CO2(g) 1.08 -0.38 -1.46 CO2 Pressure 13.2 atm, phi 0.928. - H2(g) -11.27 -14.37 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.878. - O2(g) -60.76 -63.67 -2.90 O2 - - -Reaction step 3. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 25.88 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 7.98e-001 liters/mole - P * Vm / RT: 0.84357 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.41 2.583e+001 0.861 5.825e-001 1.252e+000 6.693e-001 -H2O(g) -1.38 4.126e-002 0.766 1.586e-003 1.999e-003 4.132e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 7.483e-001 7.483e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.236 Charge balance - pe = 2.464 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 231 - Density (g/cm3) = 1.00822 - Volume (L) = 1.06085 - Activity of water = 0.987 - Ionic strength = 5.959e-004 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 7.483e-001 - Temperature (deg C) = 25.00 - Pressure (atm) = 25.88 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110084e+002 - Total O = 5.700075e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 5.959e-004 5.802e-004 -3.225 -3.236 -0.012 0.00 - OH- 1.811e-011 1.761e-011 -10.742 -10.754 -0.012 -4.02 - H2O 5.551e+001 9.873e-001 1.744 -0.006 0.000 18.05 -C(-4) 4.554e-022 - CH4 4.554e-022 4.555e-022 -21.342 -21.342 0.000 32.22 -C(4) 7.483e-001 - CO2 7.477e-001 7.478e-001 -0.126 -0.126 0.000 30.32 - HCO3- 5.959e-004 5.798e-004 -3.225 -3.237 -0.012 24.61 - CO3-2 5.385e-011 4.825e-011 -10.269 -10.316 -0.048 -4.19 -H(0) 5.475e-015 - H2 2.737e-015 2.738e-015 -14.563 -14.563 0.000 28.59 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -63.289 -63.289 0.000 30.36 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 26 atm) - - CH4(g) -18.52 -21.34 -2.82 CH4 - CO2(g) 1.32 -0.13 -1.45 CO2 Pressure 25.8 atm, phi 0.861. - H2(g) -11.46 -14.56 -3.10 H2 - H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.766. - O2(g) -60.38 -63.29 -2.91 O2 - - -Reaction step 4. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 37.42 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.98e-001 liters/mole - P * Vm / RT: 0.76122 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.57 3.737e+001 0.802 1.252e+000 2.007e+000 7.550e-001 -H2O(g) -1.32 4.771e-002 0.665 1.999e-003 2.562e-003 5.627e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 9.933e-001 9.933e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.173 Charge balance - pe = 14.672 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 267 - Density (g/cm3) = 1.01190 - Volume (L) = 1.07950 - Activity of water = 0.983 - Ionic strength = 6.904e-004 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 9.933e-001 - Temperature (deg C) = 25.00 - Pressure (atm) = 37.42 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 39 - Total H = 1.110073e+002 - Total O = 5.749019e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 6.904e-004 6.709e-004 -3.161 -3.173 -0.012 0.00 - OH- 1.579e-011 1.533e-011 -10.802 -10.815 -0.013 -3.98 - H2O 5.551e+001 9.831e-001 1.744 -0.007 0.000 18.04 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -118.387 -118.387 0.000 32.22 -C(4) 9.933e-001 - CO2 9.926e-001 9.928e-001 -0.003 -0.003 0.000 30.34 - HCO3- 6.904e-004 6.703e-004 -3.161 -3.174 -0.013 24.62 - CO3-2 5.501e-011 4.890e-011 -10.260 -10.311 -0.051 -4.09 -H(0) 2.764e-039 - H2 1.382e-039 1.382e-039 -38.860 -38.859 0.000 28.59 -O(0) 3.907e-015 - O2 1.953e-015 1.954e-015 -14.709 -14.709 0.000 30.35 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 37 atm) - - CH4(g) -115.58 -118.39 -2.81 CH4 - CO2(g) 1.44 -0.00 -1.45 CO2 Pressure 37.4 atm, phi 0.802. - H2(g) -35.76 -38.86 -3.10 H2 - H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.665. - O2(g) -11.79 -14.71 -2.92 O2 - - -Reaction step 5. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 47.24 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 3.52e-001 liters/mole - P * Vm / RT: 0.67936 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.67 4.718e+001 0.752 2.007e+000 2.839e+000 8.319e-001 -H2O(g) -1.26 5.512e-002 0.578 2.562e-003 3.316e-003 7.541e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.161e+000 1.161e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.138 Charge balance - pe = 14.870 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 290 - Density (g/cm3) = 1.01446 - Volume (L) = 1.09217 - Activity of water = 0.980 - Ionic strength = 7.498e-004 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 1.161e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 47.24 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 - Total H = 1.110058e+002 - Total O = 5.782562e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.498e-004 7.279e-004 -3.125 -3.138 -0.013 0.00 - OH- 1.466e-011 1.421e-011 -10.834 -10.847 -0.014 -3.94 - H2O 5.551e+001 9.802e-001 1.744 -0.009 0.000 18.03 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -119.618 -119.618 0.000 32.22 -C(4) 1.161e+000 - CO2 1.161e+000 1.161e+000 0.065 0.065 0.000 30.37 - HCO3- 7.498e-004 7.273e-004 -3.125 -3.138 -0.013 24.63 - CO3-2 5.590e-011 4.946e-011 -10.253 -10.306 -0.053 -4.01 -H(0) 1.296e-039 - H2 6.480e-040 6.481e-040 -39.188 -39.188 0.000 28.58 -O(0) 1.730e-014 - O2 8.652e-015 8.653e-015 -14.063 -14.063 0.000 30.33 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 47 atm) - - CH4(g) -116.82 -119.62 -2.80 CH4 - CO2(g) 1.51 0.06 -1.44 CO2 Pressure 47.2 atm, phi 0.752. - H2(g) -36.09 -39.19 -3.10 H2 - H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.578. - O2(g) -11.14 -14.06 -2.92 O2 - - -Reaction step 6. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 54.92 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 2.68e-001 liters/mole - P * Vm / RT: 0.60062 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.74 5.485e+001 0.713 2.839e+000 3.733e+000 8.941e-001 -H2O(g) -1.20 6.324e-002 0.506 3.316e-003 4.304e-003 9.878e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.267e+000 1.267e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.118 Charge balance - pe = 14.892 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 304 - Density (g/cm3) = 1.01613 - Volume (L) = 1.10006 - Activity of water = 0.978 - Ionic strength = 7.860e-004 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 1.267e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 54.92 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110038e+002 - Total O = 5.803643e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.860e-004 7.626e-004 -3.105 -3.118 -0.013 0.00 - OH- 1.407e-011 1.363e-011 -10.852 -10.865 -0.014 -3.91 - H2O 5.551e+001 9.784e-001 1.744 -0.009 0.000 18.03 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -119.603 -119.603 0.000 32.22 -C(4) 1.267e+000 - CO2 1.267e+000 1.267e+000 0.103 0.103 0.000 30.38 - HCO3- 7.860e-004 7.618e-004 -3.105 -3.118 -0.014 24.64 - CO3-2 5.655e-011 4.990e-011 -10.248 -10.302 -0.054 -3.94 -H(0) 1.271e-039 - H2 6.354e-040 6.355e-040 -39.197 -39.197 0.000 28.58 -O(0) 1.764e-014 - O2 8.822e-015 8.823e-015 -14.054 -14.054 0.000 30.32 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 55 atm) - - CH4(g) -116.82 -119.60 -2.79 CH4 - CO2(g) 1.54 0.10 -1.44 CO2 Pressure 54.9 atm, phi 0.713. - H2(g) -36.10 -39.20 -3.10 H2 - H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.506. - O2(g) -11.13 -14.05 -2.93 O2 - - -Reaction step 7. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 60.33 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 2.14e-001 liters/mole - P * Vm / RT: 0.52708 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.78 6.025e+001 0.684 3.733e+000 4.672e+000 9.397e-001 -H2O(g) -1.14 7.177e-002 0.447 4.304e-003 5.566e-003 1.262e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.328e+000 1.328e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.107 Charge balance - pe = 14.925 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 311 - Density (g/cm3) = 1.01711 - Volume (L) = 1.10449 - Activity of water = 0.977 - Ionic strength = 8.065e-004 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 1.328e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 60.33 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 34 - Total H = 1.110013e+002 - Total O = 5.815578e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.065e-004 7.822e-004 -3.093 -3.107 -0.013 0.00 - OH- 1.378e-011 1.334e-011 -10.861 -10.875 -0.014 -3.89 - H2O 5.551e+001 9.774e-001 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -119.758 -119.758 0.000 32.22 -C(4) 1.328e+000 - CO2 1.327e+000 1.327e+000 0.123 0.123 0.000 30.40 - HCO3- 8.065e-004 7.814e-004 -3.093 -3.107 -0.014 24.65 - CO3-2 5.699e-011 5.021e-011 -10.244 -10.299 -0.055 -3.90 -H(0) 1.143e-039 - H2 5.716e-040 5.718e-040 -39.243 -39.243 0.000 28.58 -O(0) 2.150e-014 - O2 1.075e-014 1.075e-014 -13.968 -13.968 0.000 30.31 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 60 atm) - - CH4(g) -116.98 -119.76 -2.78 CH4 - CO2(g) 1.56 0.12 -1.44 CO2 Pressure 60.3 atm, phi 0.684. - H2(g) -36.14 -39.24 -3.10 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.447. - O2(g) -11.04 -13.97 -2.93 O2 - - -Reaction step 8. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 63.59 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.77e-001 liters/mole - P * Vm / RT: 0.46002 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.80 6.351e+001 0.666 4.672e+000 5.643e+000 9.703e-001 -H2O(g) -1.10 8.034e-002 0.400 5.566e-003 7.138e-003 1.572e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.357e+000 1.357e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.101 Charge balance - pe = 14.945 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 315 - Density (g/cm3) = 1.01762 - Volume (L) = 1.10663 - Activity of water = 0.977 - Ionic strength = 8.167e-004 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 1.357e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 63.59 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 41 - Total H = 1.109982e+002 - Total O = 5.821352e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.167e-004 7.919e-004 -3.088 -3.101 -0.013 0.00 - OH- 1.364e-011 1.321e-011 -10.865 -10.879 -0.014 -3.88 - H2O 5.551e+001 9.769e-001 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -119.866 -119.866 0.000 32.22 -C(4) 1.357e+000 - CO2 1.357e+000 1.357e+000 0.132 0.133 0.000 30.40 - HCO3- 8.167e-004 7.911e-004 -3.088 -3.102 -0.014 24.65 - CO3-2 5.724e-011 5.040e-011 -10.242 -10.298 -0.055 -3.87 -H(0) 1.065e-039 - H2 5.326e-040 5.327e-040 -39.274 -39.274 0.000 28.58 -O(0) 2.458e-014 - O2 1.229e-014 1.229e-014 -13.910 -13.910 0.000 30.31 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 64 atm) - - CH4(g) -117.09 -119.87 -2.78 CH4 - CO2(g) 1.57 0.13 -1.44 CO2 Pressure 63.5 atm, phi 0.666. - H2(g) -36.17 -39.27 -3.10 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.400. - O2(g) -10.98 -13.91 -2.93 O2 - - -Reaction step 9. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 65.01 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.51e-001 liters/mole - P * Vm / RT: 0.40010 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.81 6.492e+001 0.658 5.643e+000 6.632e+000 9.893e-001 -H2O(g) -1.05 8.863e-002 0.363 7.138e-003 9.055e-003 1.917e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.368e+000 1.368e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.099 Charge balance - pe = 14.955 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 317 - Density (g/cm3) = 1.01781 - Volume (L) = 1.10736 - Activity of water = 0.977 - Ionic strength = 8.205e-004 - Mass of water (kg) = 9.998e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 1.368e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 65.01 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 46 - Total H = 1.109943e+002 - Total O = 5.823291e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.205e-004 7.955e-004 -3.086 -3.099 -0.013 0.00 - OH- 1.359e-011 1.316e-011 -10.867 -10.881 -0.014 -3.87 - H2O 5.551e+001 9.767e-001 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -119.935 -119.935 0.000 32.22 -C(4) 1.368e+000 - CO2 1.367e+000 1.368e+000 0.136 0.136 0.000 30.41 - HCO3- 8.205e-004 7.947e-004 -3.086 -3.100 -0.014 24.65 - CO3-2 5.735e-011 5.048e-011 -10.241 -10.297 -0.055 -3.86 -H(0) 1.021e-039 - H2 5.103e-040 5.104e-040 -39.292 -39.292 0.000 28.58 -O(0) 2.668e-014 - O2 1.334e-014 1.334e-014 -13.875 -13.875 0.000 30.31 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 65 atm) - - CH4(g) -117.16 -119.93 -2.78 CH4 - CO2(g) 1.57 0.14 -1.44 CO2 Pressure 64.9 atm, phi 0.658. - H2(g) -36.19 -39.29 -3.10 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.363. - O2(g) -10.94 -13.87 -2.93 O2 - - -Reaction step 10. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 65.15 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.31e-001 liters/mole - P * Vm / RT: 0.34840 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.81 6.505e+001 0.657 6.632e+000 7.631e+000 9.992e-001 -H2O(g) -1.01 9.664e-002 0.333 9.055e-003 1.134e-002 2.283e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.369e+000 1.369e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.099 Charge balance - pe = 14.958 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 317 - Density (g/cm3) = 1.01782 - Volume (L) = 1.10737 - Activity of water = 0.977 - Ionic strength = 8.208e-004 - Mass of water (kg) = 9.998e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 1.369e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 65.15 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 50 - Total H = 1.109898e+002 - Total O = 5.823224e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.208e-004 7.958e-004 -3.086 -3.099 -0.013 0.00 - OH- 1.359e-011 1.316e-011 -10.867 -10.881 -0.014 -3.87 - H2O 5.551e+001 9.767e-001 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -119.958 -119.957 0.000 32.22 -C(4) 1.369e+000 - CO2 1.368e+000 1.368e+000 0.136 0.136 0.000 30.41 - HCO3- 8.208e-004 7.950e-004 -3.086 -3.100 -0.014 24.65 - CO3-2 5.736e-011 5.049e-011 -10.241 -10.297 -0.055 -3.86 -H(0) 1.007e-039 - H2 5.036e-040 5.036e-040 -39.298 -39.298 0.000 28.58 -O(0) 2.740e-014 - O2 1.370e-014 1.370e-014 -13.863 -13.863 0.000 30.31 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 65 atm) - - CH4(g) -117.18 -119.96 -2.78 CH4 - CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.657. - H2(g) -36.20 -39.30 -3.10 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.333. - O2(g) -10.93 -13.86 -2.93 O2 - - -Reaction step 11. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 65.13 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.16e-001 liters/mole - P * Vm / RT: 0.30790 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.81 6.503e+001 0.657 7.631e+000 8.632e+000 1.001e+000 -H2O(g) -0.98 1.053e-001 0.306 1.134e-002 1.398e-002 2.639e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.368e+000 1.368e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.099 Charge balance - pe = 14.966 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 317 - Density (g/cm3) = 1.01782 - Volume (L) = 1.10728 - Activity of water = 0.977 - Ionic strength = 8.206e-004 - Mass of water (kg) = 9.997e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 1.368e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 65.13 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 49 - Total H = 1.109845e+002 - Total O = 5.822836e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.206e-004 7.957e-004 -3.086 -3.099 -0.013 0.00 - OH- 1.359e-011 1.316e-011 -10.867 -10.881 -0.014 -3.87 - H2O 5.551e+001 9.767e-001 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -120.015 -120.015 0.000 32.22 -C(4) 1.368e+000 - CO2 1.368e+000 1.368e+000 0.136 0.136 0.000 30.41 - HCO3- 8.206e-004 7.949e-004 -3.086 -3.100 -0.014 24.65 - CO3-2 5.736e-011 5.049e-011 -10.241 -10.297 -0.055 -3.86 -H(0) 9.744e-040 - H2 4.872e-040 4.873e-040 -39.312 -39.312 0.000 28.58 -O(0) 2.927e-014 - O2 1.463e-014 1.464e-014 -13.835 -13.835 0.000 30.31 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 65 atm) - - CH4(g) -117.24 -120.01 -2.78 CH4 - CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.657. - H2(g) -36.21 -39.31 -3.10 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.306. - O2(g) -10.90 -13.83 -2.93 O2 - - -Reaction step 12. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 65.12 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.04e-001 liters/mole - P * Vm / RT: 0.27579 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.81 6.500e+001 0.657 8.632e+000 9.633e+000 1.001e+000 -H2O(g) -0.94 1.148e-001 0.280 1.398e-002 1.701e-002 3.030e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.367e+000 1.367e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.099 Charge balance - pe = 14.998 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 317 - Density (g/cm3) = 1.01780 - Volume (L) = 1.10711 - Activity of water = 0.977 - Ionic strength = 8.202e-004 - Mass of water (kg) = 9.997e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 1.367e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 65.12 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 45 - Total H = 1.109784e+002 - Total O = 5.822254e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.202e-004 7.953e-004 -3.086 -3.099 -0.013 0.00 - OH- 1.360e-011 1.317e-011 -10.866 -10.881 -0.014 -3.87 - H2O 5.551e+001 9.767e-001 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -120.274 -120.274 0.000 32.22 -C(4) 1.367e+000 - CO2 1.366e+000 1.367e+000 0.136 0.136 0.000 30.41 - HCO3- 8.202e-004 7.945e-004 -3.086 -3.100 -0.014 24.65 - CO3-2 5.736e-011 5.048e-011 -10.241 -10.297 -0.055 -3.86 -H(0) 8.395e-040 - H2 4.198e-040 4.198e-040 -39.377 -39.377 0.000 28.58 -O(0) 3.943e-014 - O2 1.972e-014 1.972e-014 -13.705 -13.705 0.000 30.31 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 65 atm) - - CH4(g) -117.50 -120.27 -2.78 CH4 - CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.657. - H2(g) -36.28 -39.38 -3.10 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.280. - O2(g) -10.77 -13.71 -2.93 O2 - - -Reaction step 13. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 65.10 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 9.38e-002 liters/mole - P * Vm / RT: 0.24970 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.81 6.497e+001 0.656 9.633e+000 1.064e+001 1.002e+000 -H2O(g) -0.90 1.250e-001 0.257 1.701e-002 2.047e-002 3.462e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.365e+000 1.365e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.100 Charge balance - pe = 14.998 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 316 - Density (g/cm3) = 1.01777 - Volume (L) = 1.10689 - Activity of water = 0.977 - Ionic strength = 8.197e-004 - Mass of water (kg) = 9.996e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 1.365e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 65.10 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 49 - Total H = 1.109715e+002 - Total O = 5.821501e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.196e-004 7.947e-004 -3.086 -3.100 -0.013 0.00 - OH- 1.361e-011 1.317e-011 -10.866 -10.880 -0.014 -3.87 - H2O 5.551e+001 9.768e-001 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -120.278 -120.278 0.000 32.22 -C(4) 1.365e+000 - CO2 1.364e+000 1.365e+000 0.135 0.135 0.000 30.41 - HCO3- 8.197e-004 7.939e-004 -3.086 -3.100 -0.014 24.65 - CO3-2 5.735e-011 5.048e-011 -10.241 -10.297 -0.055 -3.86 -H(0) 8.382e-040 - H2 4.191e-040 4.192e-040 -39.378 -39.378 0.000 28.58 -O(0) 3.956e-014 - O2 1.978e-014 1.978e-014 -13.704 -13.704 0.000 30.31 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 65 atm) - - CH4(g) -117.50 -120.28 -2.78 CH4 - CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.656. - H2(g) -36.28 -39.38 -3.10 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.257. - O2(g) -10.77 -13.70 -2.93 O2 - - -Reaction step 14. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 65.08 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 8.57e-002 liters/mole - P * Vm / RT: 0.22810 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.81 6.495e+001 0.655 1.064e+001 1.164e+001 1.002e+000 -H2O(g) -0.87 1.362e-001 0.236 2.047e-002 2.440e-002 3.933e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.363e+000 1.362e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.100 Charge balance - pe = 15.044 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 316 - Density (g/cm3) = 1.01775 - Volume (L) = 1.10664 - Activity of water = 0.977 - Ionic strength = 8.190e-004 - Mass of water (kg) = 9.995e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 1.363e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 65.08 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 44 - Total H = 1.109636e+002 - Total O = 5.820638e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.190e-004 7.941e-004 -3.087 -3.100 -0.013 0.00 - OH- 1.362e-011 1.319e-011 -10.866 -10.880 -0.014 -3.87 - H2O 5.551e+001 9.768e-001 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -120.650 -120.650 0.000 32.22 -C(4) 1.363e+000 - CO2 1.362e+000 1.362e+000 0.134 0.134 0.000 30.41 - HCO3- 8.190e-004 7.933e-004 -3.087 -3.101 -0.014 24.65 - CO3-2 5.735e-011 5.048e-011 -10.241 -10.297 -0.055 -3.86 -H(0) 6.768e-040 - H2 3.384e-040 3.385e-040 -39.471 -39.470 0.000 28.58 -O(0) 6.068e-014 - O2 3.034e-014 3.034e-014 -13.518 -13.518 0.000 30.31 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 65 atm) - - CH4(g) -117.87 -120.65 -2.78 CH4 - CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.9 atm, phi 0.655. - H2(g) -36.37 -39.47 -3.10 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.236. - O2(g) -10.58 -13.52 -2.93 O2 - - -Reaction step 15. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 65.06 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 7.89e-002 liters/mole - P * Vm / RT: 0.20991 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.81 6.491e+001 0.655 1.164e+001 1.264e+001 1.002e+000 -H2O(g) -0.83 1.481e-001 0.217 2.440e-002 2.884e-002 4.442e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.361e+000 1.360e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.100 Charge balance - pe = 15.036 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 316 - Density (g/cm3) = 1.01772 - Volume (L) = 1.10639 - Activity of water = 0.977 - Ionic strength = 8.183e-004 - Mass of water (kg) = 9.995e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 1.361e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 65.06 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 48 - Total H = 1.109547e+002 - Total O = 5.819739e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.183e-004 7.934e-004 -3.087 -3.100 -0.013 0.00 - OH- 1.363e-011 1.320e-011 -10.865 -10.880 -0.014 -3.87 - H2O 5.551e+001 9.769e-001 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -120.592 -120.592 0.000 32.22 -C(4) 1.361e+000 - CO2 1.360e+000 1.360e+000 0.134 0.134 0.000 30.41 - HCO3- 8.183e-004 7.926e-004 -3.087 -3.101 -0.014 24.65 - CO3-2 5.735e-011 5.048e-011 -10.241 -10.297 -0.055 -3.86 -H(0) 7.002e-040 - H2 3.501e-040 3.502e-040 -39.456 -39.456 0.000 28.58 -O(0) 5.670e-014 - O2 2.835e-014 2.836e-014 -13.547 -13.547 0.000 30.31 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 65 atm) - - CH4(g) -117.81 -120.59 -2.78 CH4 - CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.9 atm, phi 0.655. - H2(g) -36.35 -39.46 -3.10 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.217. - O2(g) -10.61 -13.55 -2.93 O2 - - -Reaction step 16. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 65.04 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 7.31e-002 liters/mole - P * Vm / RT: 0.19439 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.81 6.488e+001 0.654 1.264e+001 1.364e+001 1.002e+000 -H2O(g) -0.79 1.609e-001 0.200 2.884e-002 3.383e-002 4.986e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.359e+000 1.358e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.101 Charge balance - pe = 15.022 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 316 - Density (g/cm3) = 1.01770 - Volume (L) = 1.10616 - Activity of water = 0.977 - Ionic strength = 8.178e-004 - Mass of water (kg) = 9.994e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 1.359e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 65.04 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 48 - Total H = 1.109448e+002 - Total O = 5.818879e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.178e-004 7.929e-004 -3.087 -3.101 -0.013 0.00 - OH- 1.364e-011 1.320e-011 -10.865 -10.879 -0.014 -3.87 - H2O 5.551e+001 9.769e-001 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -120.483 -120.483 0.000 32.22 -C(4) 1.359e+000 - CO2 1.358e+000 1.358e+000 0.133 0.133 0.000 30.41 - HCO3- 8.178e-004 7.922e-004 -3.087 -3.101 -0.014 24.65 - CO3-2 5.734e-011 5.048e-011 -10.242 -10.297 -0.055 -3.86 -H(0) 7.458e-040 - H2 3.729e-040 3.730e-040 -39.428 -39.428 0.000 28.58 -O(0) 4.998e-014 - O2 2.499e-014 2.500e-014 -13.602 -13.602 0.000 30.31 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 65 atm) - - CH4(g) -117.71 -120.48 -2.78 CH4 - CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.9 atm, phi 0.654. - H2(g) -36.33 -39.43 -3.10 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.200. - O2(g) -10.67 -13.60 -2.93 O2 - - -Reaction step 17. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 65.02 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 6.81e-002 liters/mole - P * Vm / RT: 0.18101 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.81 6.485e+001 0.654 1.364e+001 1.464e+001 1.001e+000 -H2O(g) -0.76 1.744e-001 0.184 3.383e-002 3.939e-002 5.562e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.358e+000 1.357e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.101 Charge balance - pe = 15.042 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 316 - Density (g/cm3) = 1.01768 - Volume (L) = 1.10598 - Activity of water = 0.977 - Ionic strength = 8.176e-004 - Mass of water (kg) = 9.993e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 1.358e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 65.02 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 47 - Total H = 1.109337e+002 - Total O = 5.818137e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.176e-004 7.927e-004 -3.087 -3.101 -0.013 0.00 - OH- 1.364e-011 1.321e-011 -10.865 -10.879 -0.014 -3.87 - H2O 5.551e+001 9.769e-001 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -120.645 -120.645 0.000 32.22 -C(4) 1.358e+000 - CO2 1.357e+000 1.358e+000 0.133 0.133 0.000 30.41 - HCO3- 8.176e-004 7.919e-004 -3.087 -3.101 -0.014 24.65 - CO3-2 5.734e-011 5.048e-011 -10.242 -10.297 -0.055 -3.86 -H(0) 6.794e-040 - H2 3.397e-040 3.397e-040 -39.469 -39.469 0.000 28.58 -O(0) 6.024e-014 - O2 3.012e-014 3.013e-014 -13.521 -13.521 0.000 30.31 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 65 atm) - - CH4(g) -117.87 -120.65 -2.78 CH4 - CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.8 atm, phi 0.654. - H2(g) -36.37 -39.47 -3.10 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.184. - O2(g) -10.59 -13.52 -2.93 O2 - - -Reaction step 18. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 70.67 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 6.38e-002 liters/mole - P * Vm / RT: 0.18425 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.85 7.047e+001 0.611 1.464e+001 1.563e+001 9.891e-001 -H2O(g) -0.69 2.037e-001 0.159 3.939e-002 4.519e-002 5.794e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.369e+000 1.368e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.098 Charge balance - pe = 15.016 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 318 - Density (g/cm3) = 1.01805 - Volume (L) = 1.10647 - Activity of water = 0.977 - Ionic strength = 8.231e-004 - Mass of water (kg) = 9.992e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 1.369e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 70.67 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 56 - Total H = 1.109221e+002 - Total O = 5.819732e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.231e-004 7.980e-004 -3.085 -3.098 -0.013 0.00 - OH- 1.362e-011 1.318e-011 -10.866 -10.880 -0.014 -3.85 - H2O 5.551e+001 9.767e-001 1.744 -0.010 0.000 18.01 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -120.415 -120.415 0.000 32.22 -C(4) 1.369e+000 - CO2 1.368e+000 1.369e+000 0.136 0.136 0.000 30.42 - HCO3- 8.231e-004 7.972e-004 -3.085 -3.098 -0.014 24.66 - CO3-2 5.773e-011 5.081e-011 -10.239 -10.294 -0.056 -3.81 -H(0) 7.707e-040 - H2 3.853e-040 3.854e-040 -39.414 -39.414 0.000 28.57 -O(0) 4.624e-014 - O2 2.312e-014 2.313e-014 -13.636 -13.636 0.000 30.30 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 71 atm) - - CH4(g) -117.64 -120.41 -2.77 CH4 - CO2(g) 1.57 0.14 -1.43 CO2 Pressure 70.5 atm, phi 0.611. - H2(g) -36.31 -39.41 -3.10 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.159. - O2(g) -10.70 -13.64 -2.94 O2 - - -Reaction step 19. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 80.58 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 6.00e-002 liters/mole - P * Vm / RT: 0.19762 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.90 8.033e+001 0.550 1.563e+001 1.661e+001 9.827e-001 -H2O(g) -0.61 2.480e-001 0.131 4.519e-002 5.130e-002 6.116e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.387e+000 1.385e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.093 Charge balance - pe = 15.038 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 321 - Density (g/cm3) = 1.01867 - Volume (L) = 1.10727 - Activity of water = 0.976 - Ionic strength = 8.324e-004 - Mass of water (kg) = 9.991e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 1.387e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 80.58 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 58 - Total H = 1.109098e+002 - Total O = 5.822575e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.324e-004 8.069e-004 -3.080 -3.093 -0.014 0.00 - OH- 1.359e-011 1.315e-011 -10.867 -10.881 -0.014 -3.82 - H2O 5.551e+001 9.764e-001 1.744 -0.010 0.000 18.00 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -120.553 -120.553 0.000 32.22 -C(4) 1.387e+000 - CO2 1.386e+000 1.386e+000 0.142 0.142 0.000 30.44 - HCO3- 8.324e-004 8.061e-004 -3.080 -3.094 -0.014 24.67 - CO3-2 5.843e-011 5.138e-011 -10.233 -10.289 -0.056 -3.73 -H(0) 7.039e-040 - H2 3.519e-040 3.520e-040 -39.454 -39.453 0.000 28.57 -O(0) 5.426e-014 - O2 2.713e-014 2.714e-014 -13.567 -13.566 0.000 30.28 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 81 atm) - - CH4(g) -117.79 -120.55 -2.76 CH4 - CO2(g) 1.57 0.14 -1.43 CO2 Pressure 80.3 atm, phi 0.550. - H2(g) -36.35 -39.45 -3.10 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.131. - O2(g) -10.62 -13.57 -2.94 O2 - - -Reaction step 20. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 94.97 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 5.67e-002 liters/mole - P * Vm / RT: 0.21993 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.98 9.466e+001 0.483 1.661e+001 1.759e+001 9.774e-001 -H2O(g) -0.51 3.106e-001 0.106 5.130e-002 5.772e-002 6.422e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.409e+000 1.408e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.087 Charge balance - pe = 15.054 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 326 - Density (g/cm3) = 1.01954 - Volume (L) = 1.10827 - Activity of water = 0.976 - Ionic strength = 8.451e-004 - Mass of water (kg) = 9.989e-001 - Total alkalinity (eq/kg) = 1.218e-009 - Total CO2 (mol/kg) = 1.409e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 94.97 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 63 - Total H = 1.108970e+002 - Total O = 5.826447e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.451e-004 8.190e-004 -3.073 -3.087 -0.014 0.00 - OH- 1.355e-011 1.311e-011 -10.868 -10.882 -0.014 -3.77 - H2O 5.551e+001 9.760e-001 1.744 -0.011 0.000 17.99 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -120.629 -120.629 0.000 32.22 -C(4) 1.409e+000 - CO2 1.409e+000 1.409e+000 0.149 0.149 0.000 30.47 - HCO3- 8.451e-004 8.182e-004 -3.073 -3.087 -0.014 24.68 - CO3-2 5.944e-011 5.223e-011 -10.226 -10.282 -0.056 -3.62 -H(0) 6.635e-040 - H2 3.317e-040 3.318e-040 -39.479 -39.479 0.000 28.56 -O(0) 5.921e-014 - O2 2.960e-014 2.961e-014 -13.529 -13.529 0.000 30.26 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 95 atm) - - CH4(g) -117.88 -120.63 -2.75 CH4 - CO2(g) 1.57 0.15 -1.42 CO2 Pressure 94.7 atm, phi 0.483. - H2(g) -36.38 -39.48 -3.10 H2 - H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.3 atm, phi 0.106. - O2(g) -10.58 -13.53 -2.95 O2 - - -Reaction step 21. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 114.89 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 5.37e-002 liters/mole - P * Vm / RT: 0.25209 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.06 1.145e+002 0.417 1.759e+001 1.856e+001 9.719e-001 -H2O(g) -0.40 3.970e-001 0.084 5.772e-002 6.438e-002 6.653e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.438e+000 1.436e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.078 Charge balance - pe = 15.072 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 333 - Density (g/cm3) = 1.02070 - Volume (L) = 1.10947 - Activity of water = 0.976 - Ionic strength = 8.619e-004 - Mass of water (kg) = 9.988e-001 - Total alkalinity (eq/kg) = 1.219e-009 - Total CO2 (mol/kg) = 1.438e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 114.89 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 78 - Total H = 1.108837e+002 - Total O = 5.831412e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.619e-004 8.351e-004 -3.065 -3.078 -0.014 0.00 - OH- 1.352e-011 1.308e-011 -10.869 -10.883 -0.014 -3.70 - H2O 5.551e+001 9.755e-001 1.744 -0.011 0.000 17.98 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -120.710 -120.710 0.000 32.22 -C(4) 1.438e+000 - CO2 1.437e+000 1.437e+000 0.157 0.158 0.000 30.52 - HCO3- 8.619e-004 8.342e-004 -3.065 -3.079 -0.014 24.70 - CO3-2 6.085e-011 5.341e-011 -10.216 -10.272 -0.057 -3.46 -H(0) 6.200e-040 - H2 3.100e-040 3.100e-040 -39.509 -39.509 0.000 28.55 -O(0) 6.497e-014 - O2 3.249e-014 3.249e-014 -13.488 -13.488 0.000 30.24 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 115 atm) - - CH4(g) -117.98 -120.71 -2.73 CH4 - CO2(g) 1.57 0.16 -1.42 CO2 Pressure 114.5 atm, phi 0.417. - H2(g) -36.41 -39.51 -3.10 H2 - H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.4 atm, phi 0.084. - O2(g) -10.52 -13.49 -2.97 O2 - - -Reaction step 22. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 141.57 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 5.10e-002 liters/mole - P * Vm / RT: 0.29521 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.15 1.411e+002 0.359 1.856e+001 1.953e+001 9.660e-001 -H2O(g) -0.29 5.140e-001 0.066 6.438e-002 7.117e-002 6.790e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.472e+000 1.470e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.068 Charge balance - pe = 15.058 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 341 - Density (g/cm3) = 1.02219 - Volume (L) = 1.11082 - Activity of water = 0.975 - Ionic strength = 8.835e-004 - Mass of water (kg) = 9.987e-001 - Total alkalinity (eq/kg) = 1.219e-009 - Total CO2 (mol/kg) = 1.472e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 141.57 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 90 - Total H = 1.108701e+002 - Total O = 5.837529e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.835e-004 8.558e-004 -3.054 -3.068 -0.014 0.00 - OH- 1.350e-011 1.305e-011 -10.870 -10.884 -0.015 -3.60 - H2O 5.551e+001 9.750e-001 1.744 -0.011 0.000 17.96 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -120.520 -120.519 0.000 32.22 -C(4) 1.472e+000 - CO2 1.471e+000 1.471e+000 0.168 0.168 0.000 30.58 - HCO3- 8.835e-004 8.549e-004 -3.054 -3.068 -0.014 24.73 - CO3-2 6.276e-011 5.502e-011 -10.202 -10.260 -0.057 -3.25 -H(0) 6.734e-040 - H2 3.367e-040 3.368e-040 -39.473 -39.473 0.000 28.54 -O(0) 5.201e-014 - O2 2.600e-014 2.601e-014 -13.585 -13.585 0.000 30.20 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 142 atm) - - CH4(g) -117.82 -120.52 -2.70 CH4 - CO2(g) 1.58 0.17 -1.41 CO2 Pressure 141.1 atm, phi 0.359. - H2(g) -36.37 -39.47 -3.10 H2 - H2O(g) -1.47 -0.01 1.46 H2O Pressure 0.5 atm, phi 0.066. - O2(g) -10.60 -13.58 -2.98 O2 - - -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 reaction 1. - -Reaction 1. - - 1.000e+000 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: 176.48 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.86e-002 liters/mole - P * Vm / RT: 0.35071 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.25 1.758e+002 0.309 1.953e+001 2.049e+001 9.600e-001 -H2O(g) -0.17 6.691e-001 0.052 7.117e-002 7.798e-002 6.812e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.512e+000 1.510e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.055 Charge balance - pe = 16.266 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 351 - Density (g/cm3) = 1.02408 - Volume (L) = 1.11229 - Activity of water = 0.974 - Ionic strength = 9.109e-004 - Mass of water (kg) = 9.986e-001 - Total alkalinity (eq/kg) = 1.219e-009 - Total CO2 (mol/kg) = 1.512e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 176.48 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 10 - Total H = 1.108565e+002 - Total O = 5.844853e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.109e-004 8.820e-004 -3.041 -3.055 -0.014 0.00 - OH- 1.349e-011 1.304e-011 -10.870 -10.885 -0.015 -3.48 - H2O 5.551e+001 9.743e-001 1.744 -0.011 0.000 17.93 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -130.090 -130.090 0.000 32.22 -C(4) 1.512e+000 - CO2 1.511e+000 1.512e+000 0.179 0.179 0.000 30.65 - HCO3- 9.109e-004 8.811e-004 -3.041 -3.055 -0.014 24.76 - CO3-2 6.532e-011 5.716e-011 -10.185 -10.243 -0.058 -2.98 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -41.880 -41.880 0.000 28.53 -O(0) 3.155e-009 - O2 1.577e-009 1.578e-009 -8.802 -8.802 0.000 30.15 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 176 atm) - - CH4(g) -127.42 -130.09 -2.67 CH4 - CO2(g) 1.57 0.18 -1.40 CO2 Pressure 175.8 atm, phi 0.309. - H2(g) -38.78 -41.88 -3.10 H2 - H2O(g) -1.46 -0.01 1.45 H2O Pressure 0.7 atm, phi 0.052. - O2(g) -5.80 -8.80 -3.00 O2 - - -Reaction step 24. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 221.42 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.65e-002 liters/mole - P * Vm / RT: 0.42038 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.34 2.206e+002 0.269 2.049e+001 2.144e+001 9.538e-001 -H2O(g) -0.06 8.709e-001 0.041 7.798e-002 8.468e-002 6.698e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.559e+000 1.556e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.039 Charge balance - pe = 16.281 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 365 - Density (g/cm3) = 1.02642 - Volume (L) = 1.11382 - Activity of water = 0.973 - Ionic strength = 9.454e-004 - Mass of water (kg) = 9.985e-001 - Total alkalinity (eq/kg) = 1.219e-009 - Total CO2 (mol/kg) = 1.559e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 221.42 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.108431e+002 - Total O = 5.853427e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.454e-004 9.150e-004 -3.024 -3.039 -0.014 0.00 - OH- 1.350e-011 1.304e-011 -10.870 -10.885 -0.015 -3.34 - H2O 5.551e+001 9.735e-001 1.744 -0.012 0.000 17.89 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -130.098 -130.098 0.000 32.22 -C(4) 1.559e+000 - CO2 1.558e+000 1.558e+000 0.193 0.193 0.000 30.75 - HCO3- 9.454e-004 9.139e-004 -3.024 -3.039 -0.015 24.81 - CO3-2 6.870e-011 5.999e-011 -10.163 -10.222 -0.059 -2.65 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -41.901 -41.901 0.000 28.51 -O(0) 3.155e-009 - O2 1.578e-009 1.578e-009 -8.802 -8.802 0.000 30.09 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 221 atm) - - CH4(g) -127.48 -130.10 -2.62 CH4 - CO2(g) 1.57 0.19 -1.38 CO2 Pressure 220.6 atm, phi 0.269. - H2(g) -38.80 -41.90 -3.10 H2 - H2O(g) -1.44 -0.01 1.43 H2O Pressure 0.9 atm, phi 0.041. - O2(g) -5.77 -8.80 -3.03 O2 - - -Reaction step 25. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 278.60 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.45e-002 liters/mole - P * Vm / RT: 0.50649 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.44 2.775e+002 0.238 2.144e+001 2.239e+001 9.476e-001 -H2O(g) 0.05 1.129e+000 0.033 8.468e-002 9.110e-002 6.422e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.611e+000 1.609e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.019 Charge balance - pe = 16.299 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 381 - Density (g/cm3) = 1.02928 - Volume (L) = 1.11534 - Activity of water = 0.973 - Ionic strength = 9.887e-004 - Mass of water (kg) = 9.983e-001 - Total alkalinity (eq/kg) = 1.219e-009 - Total CO2 (mol/kg) = 1.611e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 278.60 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 - Total H = 1.108302e+002 - Total O = 5.863266e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.887e-004 9.562e-004 -3.005 -3.019 -0.014 0.00 - OH- 1.353e-011 1.306e-011 -10.869 -10.884 -0.015 -3.15 - H2O 5.551e+001 9.726e-001 1.744 -0.012 0.000 17.85 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -130.110 -130.110 0.000 32.22 -C(4) 1.611e+000 - CO2 1.610e+000 1.611e+000 0.207 0.207 0.000 30.86 - HCO3- 9.887e-004 9.551e-004 -3.005 -3.020 -0.015 24.86 - CO3-2 7.313e-011 6.370e-011 -10.136 -10.196 -0.060 -2.24 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -41.928 -41.928 0.000 28.48 -O(0) 3.155e-009 - O2 1.578e-009 1.578e-009 -8.802 -8.802 0.000 30.02 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 279 atm) - - CH4(g) -127.54 -130.11 -2.57 CH4 - CO2(g) 1.57 0.21 -1.36 CO2 Pressure 277.5 atm, phi 0.238. - H2(g) -38.83 -41.93 -3.10 H2 - H2O(g) -1.43 -0.01 1.41 H2O Pressure 1.1 atm, phi 0.033. - O2(g) -5.73 -8.80 -3.07 O2 - - -Reaction step 26. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 350.78 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.27e-002 liters/mole - P * Vm / RT: 0.61193 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.54 3.493e+002 0.215 2.239e+001 2.333e+001 9.416e-001 -H2O(g) 0.16 1.453e+000 0.027 9.110e-002 9.706e-002 5.959e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.670e+000 1.667e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.997 Charge balance - pe = 16.320 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 402 - Density (g/cm3) = 1.03276 - Volume (L) = 1.11674 - Activity of water = 0.972 - Ionic strength = 1.043e-003 - Mass of water (kg) = 9.982e-001 - Total alkalinity (eq/kg) = 1.219e-009 - Total CO2 (mol/kg) = 1.670e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 350.78 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.108183e+002 - Total O = 5.874341e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.043e-003 1.008e-003 -2.982 -2.997 -0.015 0.00 - OH- 1.360e-011 1.312e-011 -10.866 -10.882 -0.016 -2.93 - H2O 5.551e+001 9.716e-001 1.744 -0.013 0.000 17.79 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -130.127 -130.127 0.000 32.22 -C(4) 1.670e+000 - CO2 1.669e+000 1.669e+000 0.222 0.223 0.000 31.00 - HCO3- 1.043e-003 1.007e-003 -2.982 -2.997 -0.015 24.93 - CO3-2 7.896e-011 6.857e-011 -10.103 -10.164 -0.061 -1.73 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -41.961 -41.961 0.000 28.46 -O(0) 3.156e-009 - O2 1.578e-009 1.578e-009 -8.802 -8.802 0.000 29.93 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 351 atm) - - CH4(g) -127.63 -130.13 -2.50 CH4 - CO2(g) 1.56 0.22 -1.34 CO2 Pressure 349.3 atm, phi 0.215. - H2(g) -38.86 -41.96 -3.10 H2 - H2O(g) -1.40 -0.01 1.39 H2O Pressure 1.5 atm, phi 0.027. - O2(g) -5.69 -8.80 -3.11 O2 - - -Reaction step 27. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 441.56 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.10e-002 liters/mole - P * Vm / RT: 0.74053 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.64 4.397e+002 0.199 2.333e+001 2.427e+001 9.364e-001 -H2O(g) 0.27 1.854e+000 0.023 9.706e-002 1.023e-001 5.280e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.734e+000 1.731e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.969 Charge balance - pe = 16.346 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 428 - Density (g/cm3) = 1.03693 - Volume (L) = 1.11786 - Activity of water = 0.971 - Ionic strength = 1.111e-003 - Mass of water (kg) = 9.981e-001 - Total alkalinity (eq/kg) = 1.219e-009 - Total CO2 (mol/kg) = 1.734e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 441.56 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.108078e+002 - Total O = 5.886540e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.111e-003 1.073e-003 -2.954 -2.969 -0.015 0.00 - OH- 1.371e-011 1.321e-011 -10.863 -10.879 -0.016 -2.66 - H2O 5.551e+001 9.705e-001 1.744 -0.013 0.000 17.73 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -130.151 -130.151 0.000 32.22 -C(4) 1.734e+000 - CO2 1.733e+000 1.733e+000 0.239 0.239 0.000 31.16 - HCO3- 1.111e-003 1.072e-003 -2.954 -2.970 -0.016 25.01 - CO3-2 8.667e-011 7.498e-011 -10.062 -10.125 -0.063 -1.13 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.003 -42.002 0.000 28.42 -O(0) 3.156e-009 - O2 1.578e-009 1.578e-009 -8.802 -8.802 0.000 29.83 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 442 atm) - - CH4(g) -127.73 -130.15 -2.42 CH4 - CO2(g) 1.55 0.24 -1.31 CO2 Pressure 439.7 atm, phi 0.199. - H2(g) -38.90 -42.00 -3.10 H2 - H2O(g) -1.38 -0.01 1.36 H2O Pressure 1.9 atm, phi 0.023. - O2(g) -5.63 -8.80 -3.17 O2 - - -Reaction step 28. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 555.67 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 3.95e-002 liters/mole - P * Vm / RT: 0.89740 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.74 5.533e+002 0.191 2.427e+001 2.520e+001 9.324e-001 -H2O(g) 0.37 2.342e+000 0.019 1.023e-001 1.067e-001 4.352e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.802e+000 1.798e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.937 Charge balance - pe = 16.376 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 462 - Density (g/cm3) = 1.04192 - Volume (L) = 1.11847 - Activity of water = 0.969 - Ionic strength = 1.198e-003 - Mass of water (kg) = 9.981e-001 - Total alkalinity (eq/kg) = 1.218e-009 - Total CO2 (mol/kg) = 1.802e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 555.67 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.107991e+002 - Total O = 5.899627e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.198e-003 1.156e-003 -2.921 -2.937 -0.016 0.00 - OH- 1.387e-011 1.335e-011 -10.858 -10.875 -0.017 -2.34 - H2O 5.551e+001 9.693e-001 1.744 -0.014 0.000 17.65 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -130.184 -130.184 0.000 32.22 -C(4) 1.802e+000 - CO2 1.801e+000 1.801e+000 0.255 0.256 0.000 31.35 - HCO3- 1.198e-003 1.155e-003 -2.921 -2.938 -0.016 25.10 - CO3-2 9.696e-011 8.351e-011 -10.013 -10.078 -0.065 -0.41 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.055 -42.055 0.000 28.38 -O(0) 3.156e-009 - O2 1.578e-009 1.579e-009 -8.802 -8.802 0.000 29.70 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 556 atm) - - CH4(g) -127.87 -130.18 -2.32 CH4 - CO2(g) 1.54 0.26 -1.28 CO2 Pressure 553.3 atm, phi 0.191. - H2(g) -38.95 -42.05 -3.10 H2 - H2O(g) -1.34 -0.01 1.33 H2O Pressure 2.3 atm, phi 0.019. - O2(g) -5.56 -8.80 -3.24 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - USE solution 1 - USE gas_phase 1 - USE reaction 1 - REACTION_TEMPERATURE 2 - 50 - USER_GRAPH 2 - -headings 50C - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass), -but is not in solution or other phases. -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 0.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.12 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 2.18e+002 liters/mole - P * Vm / RT: 0.99847 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) -99.99 0.000e+000 1.000 0.000e+000 0.000e+000 0.000e+000 -H2O(g) -0.92 1.216e-001 0.998 0.000e+000 4.591e-003 4.591e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Pure water - -----------------------------Description of solution---------------------------- - - pH = 6.632 Charge balance - pe = 9.262 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 0 - Density (g/cm3) = 0.98799 - Volume (L) = 1.01207 - Activity of water = 1.000 - Ionic strength = 2.341e-007 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 0.12 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.26 - Iterations = 17 - Total H = 1.110033e+002 - Total O = 5.550163e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.347e-007 2.346e-007 -6.629 -6.630 -0.000 -3.83 - H+ 2.335e-007 2.334e-007 -6.632 -6.632 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.23 -H(0) 1.838e-035 - H2 9.189e-036 9.189e-036 -35.037 -35.037 0.000 28.59 -O(0) 2.744e-015 - O2 1.372e-015 1.372e-015 -14.863 -14.863 0.000 31.93 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 0 atm) - - H2(g) -31.90 -35.04 -3.14 H2 - H2O(g) -0.92 -0.00 0.92 H2O Pressure 0.1 atm, phi 0.998. - O2(g) -11.83 -14.86 -3.03 O2 - - -Reaction step 2. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 17.01 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.44e+000 liters/mole - P * Vm / RT: 0.92377 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.23 1.687e+001 0.928 0.000e+000 6.887e-001 6.887e-001 -H2O(g) -0.85 1.398e-001 0.873 4.591e-003 5.709e-003 1.118e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 3.114e-001 3.113e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.395 Charge balance - pe = 12.494 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 260 - Density (g/cm3) = 0.99447 - Volume (L) = 1.03458 - Activity of water = 0.995 - Ionic strength = 4.121e-004 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 3.114e-001 - Temperature (deg C) = 50.00 - Pressure (atm) = 17.01 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 34 - Total H = 1.110010e+002 - Total O = 5.612319e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 4.121e-004 4.025e-004 -3.385 -3.395 -0.010 0.00 - OH- 1.405e-010 1.371e-010 -9.852 -9.863 -0.011 -3.83 - H2O 5.551e+001 9.947e-001 1.744 -0.002 0.000 18.22 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -106.478 -106.478 0.000 32.22 -C(4) 3.114e-001 - CO2 3.110e-001 3.110e-001 -0.507 -0.507 0.000 25.53 - HCO3- 4.121e-004 4.023e-004 -3.385 -3.395 -0.010 25.67 - CO3-2 7.496e-011 6.807e-011 -10.125 -10.167 -0.042 -3.34 -H(0) 1.842e-035 - H2 9.211e-036 9.212e-036 -35.036 -35.036 0.000 28.58 -O(0) 2.617e-015 - O2 1.309e-015 1.309e-015 -14.883 -14.883 0.000 31.89 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 17 atm) - - CH4(g) -103.51 -106.48 -2.97 CH4 - CO2(g) 1.18 -0.51 -1.69 CO2 Pressure 16.9 atm, phi 0.928. - H2(g) -31.90 -35.04 -3.14 H2 - H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.1 atm, phi 0.873. - O2(g) -11.84 -14.88 -3.04 O2 - - -Reaction step 3. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 32.76 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 6.87e-001 liters/mole - P * Vm / RT: 0.84874 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.51 3.260e+001 0.864 6.887e-001 1.448e+000 7.598e-001 -H2O(g) -0.79 1.613e-001 0.762 5.709e-003 7.169e-003 1.460e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.516e-001 5.516e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.269 Charge balance - pe = 12.741 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 348 - Density (g/cm3) = 0.99943 - Volume (L) = 1.05177 - Activity of water = 0.991 - Ionic strength = 5.525e-004 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 5.516e-001 - Temperature (deg C) = 50.00 - Pressure (atm) = 32.76 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.109981e+002 - Total O = 5.660216e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 5.525e-004 5.377e-004 -3.258 -3.269 -0.012 0.00 - OH- 1.065e-010 1.035e-010 -9.973 -9.985 -0.012 -3.84 - H2O 5.551e+001 9.906e-001 1.744 -0.004 0.000 18.21 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -107.208 -107.208 0.000 32.22 -C(4) 5.516e-001 - CO2 5.511e-001 5.511e-001 -0.259 -0.259 0.000 25.68 - HCO3- 5.525e-004 5.374e-004 -3.258 -3.270 -0.012 25.70 - CO3-2 7.735e-011 6.923e-011 -10.112 -10.160 -0.048 -3.20 -H(0) 1.036e-035 - H2 5.179e-036 5.179e-036 -35.286 -35.286 0.000 28.57 -O(0) 7.959e-015 - O2 3.979e-015 3.980e-015 -14.400 -14.400 0.000 31.85 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 33 atm) - - CH4(g) -104.25 -107.21 -2.96 CH4 - CO2(g) 1.43 -0.26 -1.68 CO2 Pressure 32.6 atm, phi 0.864. - H2(g) -32.15 -35.29 -3.14 H2 - H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.2 atm, phi 0.762. - O2(g) -11.35 -14.40 -3.05 O2 - - -Reaction step 4. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 46.91 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.39e-001 liters/mole - P * Vm / RT: 0.77598 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.67 4.672e+001 0.809 1.448e+000 2.270e+000 8.220e-001 -H2O(g) -0.73 1.860e-001 0.665 7.169e-003 9.040e-003 1.871e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 7.297e-001 7.295e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.207 Charge balance - pe = 12.814 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 402 - Density (g/cm3) = 1.00312 - Volume (L) = 1.06438 - Activity of water = 0.988 - Ionic strength = 6.388e-004 - Mass of water (kg) = 9.998e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 7.297e-001 - Temperature (deg C) = 50.00 - Pressure (atm) = 46.91 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.109944e+002 - Total O = 5.695624e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 6.388e-004 6.207e-004 -3.195 -3.207 -0.013 0.00 - OH- 9.326e-011 9.049e-011 -10.030 -10.043 -0.013 -3.86 - H2O 5.551e+001 9.876e-001 1.744 -0.005 0.000 18.20 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -107.182 -107.182 0.000 32.22 -C(4) 7.297e-001 - CO2 7.290e-001 7.291e-001 -0.137 -0.137 0.000 25.82 - HCO3- 6.388e-004 6.201e-004 -3.195 -3.208 -0.013 25.72 - CO3-2 7.915e-011 7.029e-011 -10.102 -10.153 -0.052 -3.07 -H(0) 9.693e-036 - H2 4.847e-036 4.847e-036 -35.315 -35.314 0.000 28.57 -O(0) 8.780e-015 - O2 4.390e-015 4.391e-015 -14.358 -14.357 0.000 31.82 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 47 atm) - - CH4(g) -104.24 -107.18 -2.94 CH4 - CO2(g) 1.54 -0.14 -1.68 CO2 Pressure 46.7 atm, phi 0.809. - H2(g) -32.18 -35.31 -3.14 H2 - H2O(g) -0.91 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.665. - O2(g) -11.30 -14.36 -3.06 O2 - - -Reaction step 5. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 59.16 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 3.17e-001 liters/mole - P * Vm / RT: 0.70724 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.77 5.895e+001 0.763 2.270e+000 3.143e+000 8.727e-001 -H2O(g) -0.67 2.136e-001 0.583 9.040e-003 1.139e-002 2.350e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 8.571e-001 8.569e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.171 Charge balance - pe = 12.830 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 438 - Density (g/cm3) = 1.00578 - Volume (L) = 1.07329 - Activity of water = 0.985 - Ionic strength = 6.954e-004 - Mass of water (kg) = 9.998e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 8.571e-001 - Temperature (deg C) = 50.00 - Pressure (atm) = 59.16 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 - Total H = 1.109897e+002 - Total O = 5.720858e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 6.954e-004 6.749e-004 -3.158 -3.171 -0.013 0.00 - OH- 8.656e-011 8.388e-011 -10.063 -10.076 -0.014 -3.87 - H2O 5.551e+001 9.854e-001 1.744 -0.006 0.000 18.19 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -106.955 -106.955 0.000 32.22 -C(4) 8.571e-001 - CO2 8.564e-001 8.565e-001 -0.067 -0.067 0.000 25.93 - HCO3- 6.954e-004 6.743e-004 -3.158 -3.171 -0.013 25.74 - CO3-2 8.058e-011 7.121e-011 -10.094 -10.147 -0.054 -2.97 -H(0) 1.051e-035 - H2 5.256e-036 5.257e-036 -35.279 -35.279 0.000 28.56 -O(0) 7.255e-015 - O2 3.628e-015 3.628e-015 -14.440 -14.440 0.000 31.79 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 59 atm) - - CH4(g) -104.02 -106.95 -2.93 CH4 - CO2(g) 1.61 -0.07 -1.68 CO2 Pressure 58.9 atm, phi 0.763. - H2(g) -32.14 -35.28 -3.14 H2 - H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.583. - O2(g) -11.38 -14.44 -3.06 O2 - - -Reaction step 6. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 69.46 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 2.46e-001 liters/mole - P * Vm / RT: 0.64379 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.84 6.921e+001 0.724 3.143e+000 4.054e+000 9.112e-001 -H2O(g) -0.61 2.438e-001 0.513 1.139e-002 1.428e-002 2.890e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 9.459e-001 9.456e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.148 Charge balance - pe = 2.287 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 462 - Density (g/cm3) = 1.00768 - Volume (L) = 1.07942 - Activity of water = 0.984 - Ionic strength = 7.333e-004 - Mass of water (kg) = 9.997e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 9.459e-001 - Temperature (deg C) = 50.00 - Pressure (atm) = 69.46 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 38 - Total H = 1.109839e+002 - Total O = 5.738322e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.333e-004 7.111e-004 -3.135 -3.148 -0.013 0.00 - OH- 8.280e-011 8.018e-011 -10.082 -10.096 -0.014 -3.88 - H2O 5.551e+001 9.839e-001 1.744 -0.007 0.000 18.18 -C(-4) 4.077e-023 - CH4 4.077e-023 4.078e-023 -22.390 -22.390 0.000 32.22 -C(4) 9.459e-001 - CO2 9.452e-001 9.453e-001 -0.024 -0.024 0.000 26.03 - HCO3- 7.333e-004 7.104e-004 -3.135 -3.148 -0.014 25.75 - CO3-2 8.172e-011 7.199e-011 -10.088 -10.143 -0.055 -2.89 -H(0) 1.409e-014 - H2 7.045e-015 7.046e-015 -14.152 -14.152 0.000 28.55 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -56.705 -56.705 0.000 31.77 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 69 atm) - - CH4(g) -19.47 -22.39 -2.92 CH4 - CO2(g) 1.65 -0.02 -1.67 CO2 Pressure 69.2 atm, phi 0.724. - H2(g) -11.02 -14.15 -3.14 H2 - H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.513. - O2(g) -53.63 -56.70 -3.07 O2 - - -Reaction step 7. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 77.92 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 2.00e-001 liters/mole - P * Vm / RT: 0.58640 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.89 7.765e+001 0.693 4.054e+000 4.993e+000 9.391e-001 -H2O(g) -0.56 2.762e-001 0.455 1.428e-002 1.776e-002 3.484e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.007e+000 1.007e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.133 Charge balance - pe = 2.340 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 478 - Density (g/cm3) = 1.00901 - Volume (L) = 1.08355 - Activity of water = 0.983 - Ionic strength = 7.588e-004 - Mass of water (kg) = 9.997e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 1.007e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 77.92 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 - Total H = 1.109769e+002 - Total O = 5.750161e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.588e-004 7.355e-004 -3.120 -3.133 -0.014 0.00 - OH- 8.057e-011 7.798e-011 -10.094 -10.108 -0.014 -3.89 - H2O 5.551e+001 9.829e-001 1.744 -0.008 0.000 18.17 -C(-4) 2.117e-023 - CH4 2.117e-023 2.117e-023 -22.674 -22.674 0.000 32.22 -C(4) 1.007e+000 - CO2 1.006e+000 1.006e+000 0.003 0.003 0.000 26.11 - HCO3- 7.588e-004 7.348e-004 -3.120 -3.134 -0.014 25.77 - CO3-2 8.262e-011 7.264e-011 -10.083 -10.139 -0.056 -2.82 -H(0) 1.170e-014 - H2 5.850e-015 5.852e-015 -14.233 -14.233 0.000 28.55 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -56.552 -56.552 0.000 31.75 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 78 atm) - - CH4(g) -19.76 -22.67 -2.92 CH4 - CO2(g) 1.67 0.00 -1.67 CO2 Pressure 77.6 atm, phi 0.693. - H2(g) -11.10 -14.23 -3.14 H2 - H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.455. - O2(g) -53.48 -56.55 -3.08 O2 - - -Reaction step 8. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 84.81 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.67e-001 liters/mole - P * Vm / RT: 0.53543 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.93 8.450e+001 0.668 4.993e+000 5.952e+000 9.582e-001 -H2O(g) -0.51 3.108e-001 0.406 1.776e-002 2.189e-002 4.125e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.049e+000 1.048e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.124 Charge balance - pe = 2.330 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 488 - Density (g/cm3) = 1.00995 - Volume (L) = 1.08631 - Activity of water = 0.982 - Ionic strength = 7.764e-004 - Mass of water (kg) = 9.996e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 1.049e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 84.81 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 - Total H = 1.109687e+002 - Total O = 5.758104e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.764e-004 7.523e-004 -3.110 -3.124 -0.014 0.00 - OH- 7.920e-011 7.662e-011 -10.101 -10.116 -0.014 -3.90 - H2O 5.551e+001 9.822e-001 1.744 -0.008 0.000 18.17 -C(-4) 3.171e-023 - CH4 3.171e-023 3.172e-023 -22.499 -22.499 0.000 32.22 -C(4) 1.049e+000 - CO2 1.048e+000 1.048e+000 0.020 0.020 0.000 26.18 - HCO3- 7.764e-004 7.515e-004 -3.110 -3.124 -0.014 25.78 - CO3-2 8.333e-011 7.317e-011 -10.079 -10.136 -0.056 -2.76 -H(0) 1.275e-014 - H2 6.375e-015 6.376e-015 -14.196 -14.195 0.000 28.55 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -56.633 -56.633 0.000 31.74 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 85 atm) - - CH4(g) -19.59 -22.50 -2.91 CH4 - CO2(g) 1.69 0.02 -1.67 CO2 Pressure 84.5 atm, phi 0.668. - H2(g) -11.06 -14.20 -3.14 H2 - H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.406. - O2(g) -53.55 -56.63 -3.08 O2 - - -Reaction step 9. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 90.48 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.44e-001 liters/mole - P * Vm / RT: 0.49099 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.95 9.013e+001 0.648 5.952e+000 6.922e+000 9.708e-001 -H2O(g) -0.46 3.475e-001 0.365 2.189e-002 2.669e-002 4.804e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.078e+000 1.078e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.117 Charge balance - pe = 2.454 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 496 - Density (g/cm3) = 1.01063 - Volume (L) = 1.08818 - Activity of water = 0.982 - Ionic strength = 7.887e-004 - Mass of water (kg) = 9.995e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 1.078e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 90.48 - Electrical balance (eq) = -1.215e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 - Total H = 1.109590e+002 - Total O = 5.763458e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.887e-004 7.641e-004 -3.103 -3.117 -0.014 0.00 - OH- 7.832e-011 7.576e-011 -10.106 -10.121 -0.014 -3.90 - H2O 5.551e+001 9.817e-001 1.744 -0.008 0.000 18.16 -C(-4) 3.740e-024 - CH4 3.740e-024 3.741e-024 -23.427 -23.427 0.000 32.22 -C(4) 1.078e+000 - CO2 1.077e+000 1.077e+000 0.032 0.032 0.000 26.23 - HCO3- 7.887e-004 7.633e-004 -3.103 -3.117 -0.014 25.78 - CO3-2 8.391e-011 7.361e-011 -10.076 -10.133 -0.057 -2.72 -H(0) 7.390e-015 - H2 3.695e-015 3.695e-015 -14.432 -14.432 0.000 28.54 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -56.164 -56.164 0.000 31.72 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 90 atm) - - CH4(g) -20.52 -23.43 -2.90 CH4 - CO2(g) 1.70 0.03 -1.66 CO2 Pressure 90.1 atm, phi 0.648. - H2(g) -11.30 -14.43 -3.14 H2 - H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.365. - O2(g) -53.08 -56.16 -3.08 O2 - - -Reaction step 10. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 95.31 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.26e-001 liters/mole - P * Vm / RT: 0.45304 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.98 9.492e+001 0.630 6.922e+000 7.901e+000 9.787e-001 -H2O(g) -0.41 3.869e-001 0.328 2.669e-002 3.221e-002 5.513e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.100e+000 1.099e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.112 Charge balance - pe = 12.846 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 502 - Density (g/cm3) = 1.01115 - Volume (L) = 1.08948 - Activity of water = 0.981 - Ionic strength = 7.979e-004 - Mass of water (kg) = 9.994e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 1.100e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 95.31 - Electrical balance (eq) = -1.215e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 55 - Total H = 1.109480e+002 - Total O = 5.767171e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.979e-004 7.729e-004 -3.098 -3.112 -0.014 0.00 - OH- 7.773e-011 7.517e-011 -10.109 -10.124 -0.015 -3.91 - H2O 5.551e+001 9.813e-001 1.744 -0.008 0.000 18.16 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -106.520 -106.520 0.000 32.22 -C(4) 1.100e+000 - CO2 1.099e+000 1.099e+000 0.041 0.041 0.000 26.27 - HCO3- 7.979e-004 7.721e-004 -3.098 -3.112 -0.014 25.79 - CO3-2 8.440e-011 7.398e-011 -10.074 -10.131 -0.057 -2.68 -H(0) 1.235e-035 - H2 6.177e-036 6.178e-036 -35.209 -35.209 0.000 28.54 -O(0) 4.850e-015 - O2 2.425e-015 2.425e-015 -14.615 -14.615 0.000 31.71 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 95 atm) - - CH4(g) -103.62 -106.52 -2.90 CH4 - CO2(g) 1.70 0.04 -1.66 CO2 Pressure 94.9 atm, phi 0.630. - H2(g) -32.07 -35.21 -3.14 H2 - H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.328. - O2(g) -11.53 -14.62 -3.09 O2 - - -Reaction step 11. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 99.73 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.12e-001 liters/mole - P * Vm / RT: 0.42149 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.00 9.930e+001 0.614 7.901e+000 8.884e+000 9.831e-001 -H2O(g) -0.37 4.297e-001 0.296 3.221e-002 3.845e-002 6.244e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.117e+000 1.116e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.108 Charge balance - pe = 13.248 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 507 - Density (g/cm3) = 1.01158 - Volume (L) = 1.09046 - Activity of water = 0.981 - Ionic strength = 8.053e-004 - Mass of water (kg) = 9.993e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 1.117e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 99.73 - Electrical balance (eq) = -1.215e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 88 - Total H = 1.109355e+002 - Total O = 5.769920e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.053e-004 7.800e-004 -3.094 -3.108 -0.014 0.00 - OH- 7.730e-011 7.474e-011 -10.112 -10.126 -0.015 -3.91 - H2O 5.551e+001 9.810e-001 1.744 -0.008 0.000 18.16 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -109.700 -109.700 0.000 32.22 -C(4) 1.117e+000 - CO2 1.116e+000 1.116e+000 0.048 0.048 0.000 26.31 - HCO3- 8.053e-004 7.792e-004 -3.094 -3.108 -0.014 25.80 - CO3-2 8.483e-011 7.433e-011 -10.071 -10.129 -0.057 -2.65 -H(0) 1.966e-036 - H2 9.832e-037 9.833e-037 -36.007 -36.007 0.000 28.54 -O(0) 1.897e-013 - O2 9.483e-014 9.485e-014 -13.023 -13.023 0.000 31.70 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 100 atm) - - CH4(g) -106.80 -109.70 -2.90 CH4 - CO2(g) 1.71 0.05 -1.66 CO2 Pressure 99.3 atm, phi 0.614. - H2(g) -32.87 -36.01 -3.14 H2 - H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.296. - O2(g) -9.93 -13.02 -3.09 O2 - - -Reaction step 12. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 104.19 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.01e-001 liters/mole - P * Vm / RT: 0.39627 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.02 1.037e+002 0.599 8.884e+000 9.869e+000 9.852e-001 -H2O(g) -0.32 4.774e-001 0.268 3.845e-002 4.543e-002 6.985e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.131e+000 1.131e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.104 Charge balance - pe = 13.258 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 511 - Density (g/cm3) = 1.01198 - Volume (L) = 1.09127 - Activity of water = 0.981 - Ionic strength = 8.120e-004 - Mass of water (kg) = 9.992e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 1.131e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 104.19 - Electrical balance (eq) = -1.215e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 - Total H = 1.109216e+002 - Total O = 5.772189e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.120e-004 7.864e-004 -3.090 -3.104 -0.014 0.00 - OH- 7.694e-011 7.439e-011 -10.114 -10.128 -0.015 -3.92 - H2O 5.551e+001 9.808e-001 1.744 -0.008 0.000 18.15 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -109.749 -109.749 0.000 32.22 -C(4) 1.131e+000 - CO2 1.131e+000 1.131e+000 0.053 0.053 0.000 26.35 - HCO3- 8.120e-004 7.855e-004 -3.090 -3.105 -0.014 25.80 - CO3-2 8.527e-011 7.467e-011 -10.069 -10.127 -0.058 -2.61 -H(0) 1.899e-036 - H2 9.497e-037 9.498e-037 -36.022 -36.022 0.000 28.54 -O(0) 2.014e-013 - O2 1.007e-013 1.007e-013 -12.997 -12.997 0.000 31.69 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 104 atm) - - CH4(g) -106.86 -109.75 -2.89 CH4 - CO2(g) 1.71 0.05 -1.66 CO2 Pressure 103.7 atm, phi 0.599. - H2(g) -32.89 -36.02 -3.14 H2 - H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.5 atm, phi 0.268. - O2(g) -9.91 -13.00 -3.09 O2 - - -Reaction step 13. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 109.15 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 9.17e-002 liters/mole - P * Vm / RT: 0.37734 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.04 1.086e+002 0.582 9.869e+000 1.085e+001 9.855e-001 -H2O(g) -0.27 5.319e-001 0.241 4.543e-002 5.316e-002 7.726e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.146e+000 1.145e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.101 Charge balance - pe = 13.260 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 515 - Density (g/cm3) = 1.01238 - Volume (L) = 1.09203 - Activity of water = 0.981 - Ionic strength = 8.188e-004 - Mass of water (kg) = 9.990e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 1.146e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 109.15 - Electrical balance (eq) = -1.215e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 - Total H = 1.109061e+002 - Total O = 5.774322e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.188e-004 7.928e-004 -3.087 -3.101 -0.014 0.00 - OH- 7.662e-011 7.407e-011 -10.116 -10.130 -0.015 -3.92 - H2O 5.551e+001 9.805e-001 1.744 -0.009 0.000 18.15 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -109.734 -109.733 0.000 32.22 -C(4) 1.146e+000 - CO2 1.145e+000 1.146e+000 0.059 0.059 0.000 26.40 - HCO3- 8.188e-004 7.920e-004 -3.087 -3.101 -0.014 25.81 - CO3-2 8.576e-011 7.506e-011 -10.067 -10.125 -0.058 -2.57 -H(0) 1.903e-036 - H2 9.517e-037 9.519e-037 -36.021 -36.021 0.000 28.54 -O(0) 1.985e-013 - O2 9.923e-014 9.925e-014 -13.003 -13.003 0.000 31.68 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 109 atm) - - CH4(g) -106.85 -109.73 -2.89 CH4 - CO2(g) 1.72 0.06 -1.66 CO2 Pressure 108.6 atm, phi 0.582. - H2(g) -32.89 -36.02 -3.14 H2 - H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.5 atm, phi 0.241. - O2(g) -9.91 -13.00 -3.09 O2 - - -Reaction step 14. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 115.11 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 8.40e-002 liters/mole - P * Vm / RT: 0.36473 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.06 1.145e+002 0.563 1.085e+001 1.184e+001 9.845e-001 -H2O(g) -0.22 5.959e-001 0.216 5.316e-002 6.161e-002 8.453e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.162e+000 1.161e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.097 Charge balance - pe = 13.265 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 520 - Density (g/cm3) = 1.01284 - Volume (L) = 1.09282 - Activity of water = 0.980 - Ionic strength = 8.262e-004 - Mass of water (kg) = 9.989e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 1.162e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 115.11 - Electrical balance (eq) = -1.215e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 34 - Total H = 1.108892e+002 - Total O = 5.776576e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.262e-004 7.999e-004 -3.083 -3.097 -0.014 0.00 - OH- 7.632e-011 7.376e-011 -10.117 -10.132 -0.015 -3.93 - H2O 5.551e+001 9.802e-001 1.744 -0.009 0.000 18.14 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -109.739 -109.739 0.000 32.22 -C(4) 1.162e+000 - CO2 1.161e+000 1.161e+000 0.065 0.065 0.000 26.45 - HCO3- 8.262e-004 7.990e-004 -3.083 -3.097 -0.015 25.82 - CO3-2 8.634e-011 7.553e-011 -10.064 -10.122 -0.058 -2.53 -H(0) 1.883e-036 - H2 9.414e-037 9.416e-037 -36.026 -36.026 0.000 28.53 -O(0) 2.003e-013 - O2 1.002e-013 1.002e-013 -12.999 -12.999 0.000 31.67 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 115 atm) - - CH4(g) -106.86 -109.74 -2.88 CH4 - CO2(g) 1.72 0.06 -1.66 CO2 Pressure 114.5 atm, phi 0.563. - H2(g) -32.89 -36.03 -3.14 H2 - H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.6 atm, phi 0.216. - O2(g) -9.90 -13.00 -3.10 O2 - - -Reaction step 15. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 122.59 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 7.76e-002 liters/mole - P * Vm / RT: 0.35858 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.09 1.219e+002 0.541 1.184e+001 1.282e+001 9.826e-001 -H2O(g) -0.17 6.729e-001 0.192 6.161e-002 7.076e-002 9.149e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.180e+000 1.178e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.093 Charge balance - pe = 13.271 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 525 - Density (g/cm3) = 1.01337 - Volume (L) = 1.09368 - Activity of water = 0.980 - Ionic strength = 8.347e-004 - Mass of water (kg) = 9.987e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 1.180e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 122.59 - Electrical balance (eq) = -1.215e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.108709e+002 - Total O = 5.779145e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.347e-004 8.080e-004 -3.078 -3.093 -0.014 0.00 - OH- 7.601e-011 7.345e-011 -10.119 -10.134 -0.015 -3.93 - H2O 5.551e+001 9.799e-001 1.744 -0.009 0.000 18.14 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -109.756 -109.756 0.000 32.22 -C(4) 1.180e+000 - CO2 1.179e+000 1.179e+000 0.071 0.071 0.000 26.52 - HCO3- 8.347e-004 8.072e-004 -3.078 -3.093 -0.015 25.83 - CO3-2 8.706e-011 7.612e-011 -10.060 -10.119 -0.058 -2.47 -H(0) 1.848e-036 - H2 9.239e-037 9.241e-037 -36.034 -36.034 0.000 28.53 -O(0) 2.048e-013 - O2 1.024e-013 1.024e-013 -12.990 -12.990 0.000 31.65 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 123 atm) - - CH4(g) -106.88 -109.76 -2.87 CH4 - CO2(g) 1.73 0.07 -1.65 CO2 Pressure 121.9 atm, phi 0.541. - H2(g) -32.90 -36.03 -3.14 H2 - H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.7 atm, phi 0.192. - O2(g) -9.89 -12.99 -3.10 O2 - - -Reaction step 16. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 132.19 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 7.20e-002 liters/mole - P * Vm / RT: 0.35909 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.12 1.314e+002 0.516 1.282e+001 1.380e+001 9.799e-001 -H2O(g) -0.12 7.671e-001 0.170 7.076e-002 8.056e-002 9.798e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.200e+000 1.198e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.087 Charge balance - pe = 13.270 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 531 - Density (g/cm3) = 1.01401 - Volume (L) = 1.09466 - Activity of water = 0.980 - Ionic strength = 8.449e-004 - Mass of water (kg) = 9.985e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 1.200e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 132.19 - Electrical balance (eq) = -1.215e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 - Total H = 1.108513e+002 - Total O = 5.782185e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.449e-004 8.177e-004 -3.073 -3.087 -0.014 0.00 - OH- 7.569e-011 7.314e-011 -10.121 -10.136 -0.015 -3.94 - H2O 5.551e+001 9.796e-001 1.744 -0.009 0.000 18.13 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -109.703 -109.703 0.000 32.22 -C(4) 1.200e+000 - CO2 1.199e+000 1.199e+000 0.079 0.079 0.000 26.61 - HCO3- 8.449e-004 8.168e-004 -3.073 -3.088 -0.015 25.84 - CO3-2 8.799e-011 7.688e-011 -10.056 -10.114 -0.059 -2.40 -H(0) 1.884e-036 - H2 9.419e-037 9.421e-037 -36.026 -36.026 0.000 28.53 -O(0) 1.933e-013 - O2 9.664e-014 9.665e-014 -13.015 -13.015 0.000 31.63 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 132 atm) - - CH4(g) -106.84 -109.70 -2.87 CH4 - CO2(g) 1.73 0.08 -1.65 CO2 Pressure 131.4 atm, phi 0.516. - H2(g) -32.89 -36.03 -3.14 H2 - H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.8 atm, phi 0.170. - O2(g) -9.91 -13.01 -3.11 O2 - - -Reaction step 17. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 144.55 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 6.73e-002 liters/mole - P * Vm / RT: 0.36659 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.16 1.437e+002 0.488 1.380e+001 1.478e+001 9.766e-001 -H2O(g) -0.05 8.840e-001 0.148 8.056e-002 9.094e-002 1.038e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.224e+000 1.221e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.081 Charge balance - pe = 13.276 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 539 - Density (g/cm3) = 1.01478 - Volume (L) = 1.09578 - Activity of water = 0.979 - Ionic strength = 8.571e-004 - Mass of water (kg) = 9.983e-001 - Total alkalinity (eq/kg) = 1.218e-009 - Total CO2 (mol/kg) = 1.224e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 144.55 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 61 - Total H = 1.108306e+002 - Total O = 5.785824e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.571e-004 8.294e-004 -3.067 -3.081 -0.014 0.00 - OH- 7.538e-011 7.282e-011 -10.123 -10.138 -0.015 -3.96 - H2O 5.551e+001 9.792e-001 1.744 -0.009 0.000 18.12 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -109.697 -109.697 0.000 32.22 -C(4) 1.224e+000 - CO2 1.223e+000 1.223e+000 0.087 0.087 0.000 26.72 - HCO3- 8.571e-004 8.285e-004 -3.067 -3.082 -0.015 25.86 - CO3-2 8.920e-011 7.786e-011 -10.050 -10.109 -0.059 -2.30 -H(0) 1.865e-036 - H2 9.325e-037 9.327e-037 -36.030 -36.030 0.000 28.52 -O(0) 1.923e-013 - O2 9.614e-014 9.616e-014 -13.017 -13.017 0.000 31.61 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 145 atm) - - CH4(g) -106.84 -109.70 -2.85 CH4 - CO2(g) 1.73 0.09 -1.65 CO2 Pressure 143.7 atm, phi 0.488. - H2(g) -32.89 -36.03 -3.14 H2 - H2O(g) -0.88 -0.01 0.87 H2O Pressure 0.9 atm, phi 0.148. - O2(g) -9.90 -13.02 -3.12 O2 - - -Reaction step 18. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 160.38 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 6.31e-002 liters/mole - P * Vm / RT: 0.38152 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.20 1.594e+002 0.457 1.478e+001 1.575e+001 9.728e-001 -H2O(g) 0.01 1.030e+000 0.129 9.094e-002 1.018e-001 1.087e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.251e+000 1.249e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.074 Charge balance - pe = 13.282 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 548 - Density (g/cm3) = 1.01572 - Volume (L) = 1.09707 - Activity of water = 0.979 - Ionic strength = 8.719e-004 - Mass of water (kg) = 9.982e-001 - Total alkalinity (eq/kg) = 1.225e-009 - Total CO2 (mol/kg) = 1.251e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 160.38 - Electrical balance (eq) = -1.223e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 55 - Total H = 1.108088e+002 - Total O = 5.790177e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.719e-004 8.435e-004 -3.060 -3.074 -0.014 0.00 - OH- 7.509e-011 7.252e-011 -10.124 -10.140 -0.015 -3.97 - H2O 5.551e+001 9.787e-001 1.744 -0.009 0.000 18.11 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -109.691 -109.691 0.000 32.22 -C(4) 1.251e+000 - CO2 1.250e+000 1.250e+000 0.097 0.097 0.000 26.86 - HCO3- 8.719e-004 8.426e-004 -3.060 -3.074 -0.015 25.88 - CO3-2 9.074e-011 7.913e-011 -10.042 -10.102 -0.059 -2.18 -H(0) 1.840e-036 - H2 9.202e-037 9.204e-037 -36.036 -36.036 0.000 28.51 -O(0) 1.912e-013 - O2 9.560e-014 9.562e-014 -13.020 -13.019 0.000 31.58 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 160 atm) - - CH4(g) -106.85 -109.69 -2.84 CH4 - CO2(g) 1.74 0.10 -1.64 CO2 Pressure 159.4 atm, phi 0.457. - H2(g) -32.90 -36.04 -3.14 H2 - H2O(g) -0.88 -0.01 0.87 H2O Pressure 1.0 atm, phi 0.129. - O2(g) -9.89 -13.02 -3.12 O2 - - -Reaction step 19. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 180.54 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 5.94e-002 liters/mole - P * Vm / RT: 0.40446 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.25 1.793e+002 0.426 1.575e+001 1.672e+001 9.686e-001 -H2O(g) 0.08 1.213e+000 0.111 1.018e-001 1.131e-001 1.125e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.283e+000 1.280e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.065 Charge balance - pe = 13.297 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 559 - Density (g/cm3) = 1.01686 - Volume (L) = 1.09852 - Activity of water = 0.978 - Ionic strength = 8.898e-004 - Mass of water (kg) = 9.979e-001 - Total alkalinity (eq/kg) = 1.225e-009 - Total CO2 (mol/kg) = 1.283e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 180.54 - Electrical balance (eq) = -1.223e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 71 - Total H = 1.107863e+002 - Total O = 5.795340e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.898e-004 8.606e-004 -3.051 -3.065 -0.014 0.00 - OH- 7.484e-011 7.225e-011 -10.126 -10.141 -0.015 -3.99 - H2O 5.551e+001 9.782e-001 1.744 -0.010 0.000 18.09 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -109.742 -109.742 0.000 32.22 -C(4) 1.283e+000 - CO2 1.282e+000 1.282e+000 0.108 0.108 0.000 27.03 - HCO3- 8.898e-004 8.596e-004 -3.051 -3.066 -0.015 25.90 - CO3-2 9.273e-011 8.077e-011 -10.033 -10.093 -0.060 -2.03 -H(0) 1.750e-036 - H2 8.752e-037 8.754e-037 -36.058 -36.058 0.000 28.51 -O(0) 2.029e-013 - O2 1.015e-013 1.015e-013 -12.994 -12.994 0.000 31.53 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 181 atm) - - CH4(g) -106.92 -109.74 -2.82 CH4 - CO2(g) 1.74 0.11 -1.64 CO2 Pressure 179.3 atm, phi 0.426. - H2(g) -32.92 -36.06 -3.14 H2 - H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.2 atm, phi 0.111. - O2(g) -9.86 -12.99 -3.14 O2 - - -Reaction step 20. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 205.97 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 5.62e-002 liters/mole - P * Vm / RT: 0.43616 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.31 2.045e+002 0.395 1.672e+001 1.768e+001 9.640e-001 -H2O(g) 0.16 1.441e+000 0.095 1.131e-001 1.246e-001 1.149e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.319e+000 1.316e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.055 Charge balance - pe = 13.307 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 573 - Density (g/cm3) = 1.01821 - Volume (L) = 1.10015 - Activity of water = 0.978 - Ionic strength = 9.113e-004 - Mass of water (kg) = 9.977e-001 - Total alkalinity (eq/kg) = 1.226e-009 - Total CO2 (mol/kg) = 1.319e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 205.97 - Electrical balance (eq) = -1.223e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 77 - Total H = 1.107633e+002 - Total O = 5.801399e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.113e-004 8.811e-004 -3.040 -3.055 -0.015 0.00 - OH- 7.464e-011 7.204e-011 -10.127 -10.142 -0.015 -4.01 - H2O 5.551e+001 9.776e-001 1.744 -0.010 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -109.743 -109.743 0.000 32.22 -C(4) 1.319e+000 - CO2 1.318e+000 1.319e+000 0.120 0.120 0.000 27.25 - HCO3- 9.113e-004 8.800e-004 -3.040 -3.055 -0.015 25.94 - CO3-2 9.526e-011 8.286e-011 -10.021 -10.082 -0.061 -1.85 -H(0) 1.706e-036 - H2 8.528e-037 8.530e-037 -36.069 -36.069 0.000 28.49 -O(0) 2.031e-013 - O2 1.015e-013 1.015e-013 -12.993 -12.993 0.000 31.48 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 206 atm) - - CH4(g) -106.94 -109.74 -2.80 CH4 - CO2(g) 1.75 0.12 -1.63 CO2 Pressure 204.5 atm, phi 0.395. - H2(g) -32.93 -36.07 -3.14 H2 - H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.4 atm, phi 0.095. - O2(g) -9.84 -12.99 -3.15 O2 - - -Reaction step 21. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 237.81 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 5.33e-002 liters/mole - P * Vm / RT: 0.47756 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.37 2.361e+002 0.365 1.768e+001 1.864e+001 9.591e-001 -H2O(g) 0.24 1.724e+000 0.081 1.246e-001 1.361e-001 1.157e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.360e+000 1.357e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.043 Charge balance - pe = 13.320 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 589 - Density (g/cm3) = 1.01982 - Volume (L) = 1.10194 - Activity of water = 0.977 - Ionic strength = 9.371e-004 - Mass of water (kg) = 9.975e-001 - Total alkalinity (eq/kg) = 1.226e-009 - Total CO2 (mol/kg) = 1.360e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 237.81 - Electrical balance (eq) = -1.223e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 89 - Total H = 1.107402e+002 - Total O = 5.808417e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.371e-004 9.057e-004 -3.028 -3.043 -0.015 0.00 - OH- 7.454e-011 7.191e-011 -10.128 -10.143 -0.016 -4.04 - H2O 5.551e+001 9.769e-001 1.744 -0.010 0.000 18.05 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -109.756 -109.756 0.000 32.22 -C(4) 1.360e+000 - CO2 1.359e+000 1.360e+000 0.133 0.133 0.000 27.52 - HCO3- 9.371e-004 9.046e-004 -3.028 -3.044 -0.015 25.98 - CO3-2 9.849e-011 8.553e-011 -10.007 -10.068 -0.061 -1.62 -H(0) 1.642e-036 - H2 8.212e-037 8.214e-037 -36.086 -36.085 0.000 28.48 -O(0) 2.054e-013 - O2 1.027e-013 1.027e-013 -12.988 -12.988 0.000 31.42 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 238 atm) - - CH4(g) -106.98 -109.76 -2.77 CH4 - CO2(g) 1.75 0.13 -1.62 CO2 Pressure 236.1 atm, phi 0.365. - H2(g) -32.95 -36.09 -3.14 H2 - H2O(g) -0.86 -0.01 0.85 H2O Pressure 1.7 atm, phi 0.081. - O2(g) -9.82 -12.99 -3.17 O2 - - -Reaction step 22. - -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 277.42 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 5.06e-002 liters/mole - P * Vm / RT: 0.52985 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.44 2.753e+002 0.338 1.864e+001 1.960e+001 9.542e-001 -H2O(g) 0.32 2.074e+000 0.069 1.361e-001 1.476e-001 1.146e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.407e+000 1.403e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.029 Charge balance - pe = 13.739 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 608 - Density (g/cm3) = 1.02170 - Volume (L) = 1.10387 - Activity of water = 0.976 - Ionic strength = 9.682e-004 - Mass of water (kg) = 9.973e-001 - Total alkalinity (eq/kg) = 1.227e-009 - Total CO2 (mol/kg) = 1.407e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 277.42 - Electrical balance (eq) = -1.223e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 - Total H = 1.107173e+002 - Total O = 5.816425e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.682e-004 9.354e-004 -3.014 -3.029 -0.015 0.00 - OH- 7.458e-011 7.191e-011 -10.127 -10.143 -0.016 -4.08 - H2O 5.551e+001 9.761e-001 1.744 -0.011 0.000 18.02 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -113.006 -113.005 0.000 32.22 -C(4) 1.407e+000 - CO2 1.406e+000 1.406e+000 0.148 0.148 0.000 27.84 - HCO3- 9.682e-004 9.342e-004 -3.014 -3.030 -0.016 26.03 - CO3-2 1.026e-010 8.891e-011 -9.989 -10.051 -0.062 -1.34 -H(0) 2.438e-037 - H2 1.219e-037 1.219e-037 -36.914 -36.914 0.000 28.47 -O(0) 8.612e-012 - O2 4.306e-012 4.307e-012 -11.366 -11.366 0.000 31.34 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 277 atm) - - CH4(g) -110.27 -113.01 -2.74 CH4 - CO2(g) 1.76 0.15 -1.61 CO2 Pressure 275.3 atm, phi 0.338. - H2(g) -33.78 -36.91 -3.14 H2 - H2O(g) -0.84 -0.01 0.83 H2O Pressure 2.1 atm, phi 0.069. - O2(g) -8.17 -11.37 -3.19 O2 - - -Reaction step 23. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 326.43 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.83e-002 liters/mole - P * Vm / RT: 0.59453 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.51 3.239e+002 0.315 1.960e+001 2.055e+001 9.496e-001 -H2O(g) 0.40 2.502e+000 0.059 1.476e-001 1.587e-001 1.113e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.457e+000 1.453e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.013 Charge balance - pe = 13.754 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 632 - Density (g/cm3) = 1.02390 - Volume (L) = 1.10589 - Activity of water = 0.975 - Ionic strength = 1.006e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 1.227e-009 - Total CO2 (mol/kg) = 1.457e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 326.43 - Electrical balance (eq) = -1.223e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.106950e+002 - Total O = 5.825401e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.006e-003 9.711e-004 -2.998 -3.013 -0.015 0.00 - OH- 7.481e-011 7.210e-011 -10.126 -10.142 -0.016 -4.12 - H2O 5.551e+001 9.752e-001 1.744 -0.011 0.000 17.98 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -113.013 -113.013 0.000 32.22 -C(4) 1.457e+000 - CO2 1.456e+000 1.457e+000 0.163 0.163 0.000 28.23 - HCO3- 1.006e-003 9.699e-004 -2.998 -3.013 -0.016 26.09 - CO3-2 1.078e-010 9.320e-011 -9.968 -10.031 -0.063 -1.00 -H(0) 2.323e-037 - H2 1.161e-037 1.162e-037 -36.935 -36.935 0.000 28.45 -O(0) 8.607e-012 - O2 4.303e-012 4.304e-012 -11.366 -11.366 0.000 31.25 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 326 atm) - - CH4(g) -110.32 -113.01 -2.69 CH4 - CO2(g) 1.76 0.16 -1.59 CO2 Pressure 323.9 atm, phi 0.315. - H2(g) -33.80 -36.93 -3.14 H2 - H2O(g) -0.83 -0.01 0.82 H2O Pressure 2.5 atm, phi 0.059. - O2(g) -8.14 -11.37 -3.22 O2 - - -Reaction step 24. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 386.88 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.62e-002 liters/mole - P * Vm / RT: 0.67352 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.58 3.839e+002 0.296 2.055e+001 2.149e+001 9.455e-001 -H2O(g) 0.48 3.023e+000 0.051 1.587e-001 1.693e-001 1.055e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.512e+000 1.508e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.994 Charge balance - pe = 13.772 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 660 - Density (g/cm3) = 1.02643 - Volume (L) = 1.10792 - Activity of water = 0.974 - Ionic strength = 1.051e-003 - Mass of water (kg) = 9.969e-001 - Total alkalinity (eq/kg) = 1.227e-009 - Total CO2 (mol/kg) = 1.512e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 386.88 - Electrical balance (eq) = -1.223e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 - Total H = 1.106739e+002 - Total O = 5.835241e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.051e-003 1.014e-003 -2.978 -2.994 -0.015 0.00 - OH- 7.531e-011 7.253e-011 -10.123 -10.139 -0.016 -4.16 - H2O 5.551e+001 9.743e-001 1.744 -0.011 0.000 17.94 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -113.025 -113.025 0.000 32.22 -C(4) 1.512e+000 - CO2 1.511e+000 1.512e+000 0.179 0.179 0.000 28.69 - HCO3- 1.051e-003 1.013e-003 -2.978 -2.994 -0.016 26.16 - CO3-2 1.144e-010 9.866e-011 -9.942 -10.006 -0.064 -0.60 -H(0) 2.186e-037 - H2 1.093e-037 1.093e-037 -36.961 -36.961 0.000 28.42 -O(0) 8.617e-012 - O2 4.308e-012 4.310e-012 -11.366 -11.366 0.000 31.14 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 387 atm) - - CH4(g) -110.38 -113.02 -2.64 CH4 - CO2(g) 1.76 0.18 -1.58 CO2 Pressure 383.9 atm, phi 0.296. - H2(g) -33.82 -36.96 -3.14 H2 - H2O(g) -0.81 -0.01 0.80 H2O Pressure 3.0 atm, phi 0.051. - O2(g) -8.11 -11.37 -3.26 O2 - - -Reaction step 25. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 461.38 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.42e-002 liters/mole - P * Vm / RT: 0.76939 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.66 4.577e+002 0.282 2.149e+001 2.244e+001 9.428e-001 -H2O(g) 0.56 3.651e+000 0.044 1.693e-001 1.789e-001 9.688e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.570e+000 1.565e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.972 Charge balance - pe = 13.793 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 694 - Density (g/cm3) = 1.02933 - Volume (L) = 1.10979 - Activity of water = 0.973 - Ionic strength = 1.106e-003 - Mass of water (kg) = 9.968e-001 - Total alkalinity (eq/kg) = 1.227e-009 - Total CO2 (mol/kg) = 1.570e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 461.38 - Electrical balance (eq) = -1.223e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 - Total H = 1.106545e+002 - Total O = 5.845704e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.106e-003 1.067e-003 -2.956 -2.972 -0.016 0.00 - OH- 7.618e-011 7.330e-011 -10.118 -10.135 -0.017 -4.22 - H2O 5.551e+001 9.733e-001 1.744 -0.012 0.000 17.89 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -113.042 -113.042 0.000 32.22 -C(4) 1.570e+000 - CO2 1.569e+000 1.569e+000 0.196 0.196 0.000 29.24 - HCO3- 1.106e-003 1.065e-003 -2.956 -2.973 -0.016 26.25 - CO3-2 1.228e-010 1.056e-010 -9.911 -9.976 -0.066 -0.12 -H(0) 2.029e-037 - H2 1.015e-037 1.015e-037 -36.994 -36.994 0.000 28.40 -O(0) 8.631e-012 - O2 4.316e-012 4.317e-012 -11.365 -11.365 0.000 31.01 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 461 atm) - - CH4(g) -110.46 -113.04 -2.58 CH4 - CO2(g) 1.76 0.20 -1.56 CO2 Pressure 457.7 atm, phi 0.282. - H2(g) -33.86 -36.99 -3.14 H2 - H2O(g) -0.79 -0.01 0.78 H2O Pressure 3.7 atm, phi 0.044. - O2(g) -8.07 -11.36 -3.30 O2 - - -Reaction step 26. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 553.39 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.24e-002 liters/mole - P * Vm / RT: 0.88558 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.74 5.490e+002 0.274 2.244e+001 2.338e+001 9.426e-001 -H2O(g) 0.64 4.402e+000 0.039 1.789e-001 1.875e-001 8.515e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.628e+000 1.622e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.946 Charge balance - pe = 13.817 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 736 - Density (g/cm3) = 1.03265 - Volume (L) = 1.11125 - Activity of water = 0.972 - Ionic strength = 1.174e-003 - Mass of water (kg) = 9.966e-001 - Total alkalinity (eq/kg) = 1.226e-009 - Total CO2 (mol/kg) = 1.628e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 553.39 - Electrical balance (eq) = -1.222e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 - Total H = 1.106375e+002 - Total O = 5.856342e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.174e-003 1.131e-003 -2.930 -2.946 -0.016 0.00 - OH- 7.755e-011 7.455e-011 -10.110 -10.128 -0.017 -4.28 - H2O 5.551e+001 9.723e-001 1.744 -0.012 0.000 17.82 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -113.064 -113.063 0.000 32.22 -C(4) 1.628e+000 - CO2 1.627e+000 1.627e+000 0.211 0.211 0.000 29.87 - HCO3- 1.174e-003 1.130e-003 -2.930 -2.947 -0.017 26.35 - CO3-2 1.338e-010 1.146e-010 -9.874 -9.941 -0.067 0.45 -H(0) 1.855e-037 - H2 9.273e-038 9.276e-038 -37.033 -37.033 0.000 28.36 -O(0) 8.625e-012 - O2 4.312e-012 4.314e-012 -11.365 -11.365 0.000 30.86 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 553 atm) - - CH4(g) -110.56 -113.06 -2.51 CH4 - CO2(g) 1.75 0.21 -1.54 CO2 Pressure 549.0 atm, phi 0.274. - H2(g) -33.90 -37.03 -3.14 H2 - H2O(g) -0.77 -0.01 0.75 H2O Pressure 4.4 atm, phi 0.039. - O2(g) -8.01 -11.37 -3.35 O2 - - -Reaction step 27. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 667.73 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.08e-002 liters/mole - P * Vm / RT: 1.02701 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.82 6.624e+002 0.272 2.338e+001 2.432e+001 9.463e-001 -H2O(g) 0.72 5.295e+000 0.035 1.875e-001 1.944e-001 6.976e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.682e+000 1.676e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.917 Charge balance - pe = 13.845 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 789 - Density (g/cm3) = 1.03642 - Volume (L) = 1.11190 - Activity of water = 0.971 - Ionic strength = 1.259e-003 - Mass of water (kg) = 9.965e-001 - Total alkalinity (eq/kg) = 1.226e-009 - Total CO2 (mol/kg) = 1.682e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 667.73 - Electrical balance (eq) = -1.222e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.106236e+002 - Total O = 5.866378e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.259e-003 1.212e-003 -2.900 -2.917 -0.017 0.00 - OH- 7.963e-011 7.647e-011 -10.099 -10.117 -0.018 -4.35 - H2O 5.551e+001 9.714e-001 1.744 -0.013 0.000 17.74 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -113.094 -113.094 0.000 32.22 -C(4) 1.682e+000 - CO2 1.681e+000 1.681e+000 0.225 0.226 0.000 30.61 - HCO3- 1.259e-003 1.210e-003 -2.900 -2.917 -0.017 26.48 - CO3-2 1.482e-010 1.264e-010 -9.829 -9.898 -0.069 1.12 -H(0) 1.658e-037 - H2 8.289e-038 8.291e-038 -37.081 -37.081 0.000 28.33 -O(0) 8.632e-012 - O2 4.316e-012 4.317e-012 -11.365 -11.365 0.000 30.68 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 668 atm) - - CH4(g) -110.67 -113.09 -2.42 CH4 - CO2(g) 1.74 0.23 -1.51 CO2 Pressure 662.4 atm, phi 0.272. - H2(g) -33.95 -37.08 -3.14 H2 - H2O(g) -0.73 -0.01 0.72 H2O Pressure 5.3 atm, phi 0.035. - O2(g) -7.95 -11.36 -3.42 O2 - - -Reaction step 28. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 811.50 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 3.92e-002 liters/mole - P * Vm / RT: 1.20102 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.91 8.051e+002 0.278 2.432e+001 2.528e+001 9.569e-001 -H2O(g) 0.80 6.351e+000 0.032 1.944e-001 1.994e-001 4.991e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.725e+000 1.719e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.881 Charge balance - pe = 13.877 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 856 - Density (g/cm3) = 1.04075 - Volume (L) = 1.11105 - Activity of water = 0.971 - Ionic strength = 1.367e-003 - Mass of water (kg) = 9.964e-001 - Total alkalinity (eq/kg) = 1.226e-009 - Total CO2 (mol/kg) = 1.725e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 811.50 - Electrical balance (eq) = -1.221e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 33 - Total H = 1.106136e+002 - Total O = 5.874504e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.367e-003 1.314e-003 -2.864 -2.881 -0.017 0.00 - OH- 8.276e-011 7.937e-011 -10.082 -10.100 -0.018 -4.42 - H2O 5.551e+001 9.706e-001 1.744 -0.013 0.000 17.65 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -113.135 -113.135 0.000 32.22 -C(4) 1.725e+000 - CO2 1.724e+000 1.725e+000 0.237 0.237 0.000 31.47 - HCO3- 1.367e-003 1.312e-003 -2.864 -2.882 -0.018 26.62 - CO3-2 1.676e-010 1.422e-010 -9.776 -9.847 -0.071 1.90 -H(0) 1.441e-037 - H2 7.203e-038 7.205e-038 -37.143 -37.142 0.000 28.29 -O(0) 8.644e-012 - O2 4.322e-012 4.323e-012 -11.364 -11.364 0.000 30.48 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 811 atm) - - CH4(g) -110.82 -113.13 -2.31 CH4 - CO2(g) 1.72 0.24 -1.49 CO2 Pressure 805.1 atm, phi 0.278. - H2(g) -34.01 -37.14 -3.14 H2 - H2O(g) -0.69 -0.01 0.68 H2O Pressure 6.4 atm, phi 0.032. - O2(g) -7.87 -11.36 -3.50 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - - USE solution 1 - USE gas_phase 1 - USE reaction 1 - REACTION_TEMPERATURE 3 - 75 - USER_GRAPH 2 - -headings 75C - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass), -but is not in solution or other phases. -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 0.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.38 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 7.51e+001 liters/mole - P * Vm / RT: 0.99605 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) -99.99 0.000e+000 1.000 0.000e+000 0.000e+000 0.000e+000 -H2O(g) -0.42 3.792e-001 0.996 0.000e+000 1.332e-002 1.332e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Pure water - -----------------------------Description of solution---------------------------- - - pH = 6.344 Charge balance - pe = 7.913 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 0 - Density (g/cm3) = 0.97481 - Volume (L) = 1.02560 - Activity of water = 1.000 - Ionic strength = 4.534e-007 - Mass of water (kg) = 9.998e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 0.38 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.13 - Iterations = 19 - Total H = 1.109858e+002 - Total O = 5.549289e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 4.540e-007 4.536e-007 -6.343 -6.343 -0.000 -4.48 - H+ 4.528e-007 4.524e-007 -6.344 -6.344 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.48 -H(0) 2.829e-032 - H2 1.415e-032 1.415e-032 -31.849 -31.849 0.000 28.58 -O(0) 2.745e-015 - O2 1.372e-015 1.372e-015 -14.863 -14.863 0.000 32.99 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 0 atm) - - H2(g) -28.72 -31.85 -3.13 H2 - H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.996. - O2(g) -11.76 -14.86 -3.10 O2 - - -Reaction step 2. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 20.22 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.31e+000 liters/mole - P * Vm / RT: 0.92873 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.30 1.978e+001 0.933 0.000e+000 7.456e-001 7.456e-001 -H2O(g) -0.36 4.352e-001 0.875 1.332e-002 1.640e-002 3.078e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 2.544e-001 2.544e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.457 Charge balance - pe = 10.810 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 326 - Density (g/cm3) = 0.98108 - Volume (L) = 1.04310 - Activity of water = 0.996 - Ionic strength = 3.573e-004 - Mass of water (kg) = 9.997e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 2.544e-001 - Temperature (deg C) = 75.00 - Pressure (atm) = 20.22 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 32 - Total H = 1.109796e+002 - Total O = 5.599852e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 3.573e-004 3.491e-004 -3.447 -3.457 -0.010 0.00 - OH- 6.089e-010 5.945e-010 -9.215 -9.226 -0.010 -4.52 - H2O 5.551e+001 9.957e-001 1.744 -0.002 0.000 18.46 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -96.541 -96.541 0.000 32.22 -C(4) 2.544e-001 - CO2 2.541e-001 2.541e-001 -0.595 -0.595 0.000 22.79 - HCO3- 3.573e-004 3.489e-004 -3.447 -3.457 -0.010 25.59 - CO3-2 8.408e-011 7.646e-011 -10.075 -10.117 -0.041 -4.97 -H(0) 2.653e-032 - H2 1.327e-032 1.327e-032 -31.877 -31.877 0.000 28.57 -O(0) 2.985e-015 - O2 1.492e-015 1.492e-015 -14.826 -14.826 0.000 32.93 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 20 atm) - - CH4(g) -93.50 -96.54 -3.04 CH4 - CO2(g) 1.25 -0.60 -1.85 CO2 Pressure 19.8 atm, phi 0.933. - H2(g) -28.74 -31.88 -3.13 H2 - H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.875. - O2(g) -11.72 -14.83 -3.11 O2 - - -Reaction step 3. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 38.63 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 6.38e-001 liters/mole - P * Vm / RT: 0.86269 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.58 3.813e+001 0.875 7.456e-001 1.547e+000 8.016e-001 -H2O(g) -0.30 4.989e-001 0.770 1.640e-002 2.024e-002 3.840e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 4.529e-001 4.528e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.330 Charge balance - pe = 11.398 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 438 - Density (g/cm3) = 0.98595 - Volume (L) = 1.05660 - Activity of water = 0.992 - Ionic strength = 4.802e-004 - Mass of water (kg) = 9.996e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 4.529e-001 - Temperature (deg C) = 75.00 - Pressure (atm) = 38.63 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.109719e+002 - Total O = 5.639151e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 4.802e-004 4.675e-004 -3.319 -3.330 -0.012 0.00 - OH- 4.616e-010 4.490e-010 -9.336 -9.348 -0.012 -4.58 - H2O 5.551e+001 9.923e-001 1.744 -0.003 0.000 18.45 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.991 -99.991 0.000 32.22 -C(4) 4.529e-001 - CO2 4.525e-001 4.525e-001 -0.344 -0.344 0.000 23.05 - HCO3- 4.802e-004 4.672e-004 -3.319 -3.330 -0.012 25.63 - CO3-2 8.696e-011 7.796e-011 -10.061 -10.108 -0.047 -4.79 -H(0) 3.112e-033 - H2 1.556e-033 1.556e-033 -32.808 -32.808 0.000 28.56 -O(0) 2.082e-013 - O2 1.041e-013 1.041e-013 -12.983 -12.982 0.000 32.88 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 39 atm) - - CH4(g) -96.97 -99.99 -3.02 CH4 - CO2(g) 1.50 -0.34 -1.84 CO2 Pressure 38.1 atm, phi 0.875. - H2(g) -29.68 -32.81 -3.13 H2 - H2O(g) -0.42 -0.00 0.41 H2O Pressure 0.5 atm, phi 0.770. - O2(g) -9.86 -12.98 -3.12 O2 - - -Reaction step 4. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 55.37 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.13e-001 liters/mole - P * Vm / RT: 0.80076 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.74 5.480e+001 0.825 1.547e+000 2.395e+000 8.481e-001 -H2O(g) -0.24 5.705e-001 0.679 2.024e-002 2.494e-002 4.695e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 6.049e-001 6.047e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.266 Charge balance - pe = 11.464 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 508 - Density (g/cm3) = 0.98968 - Volume (L) = 1.06680 - Activity of water = 0.990 - Ionic strength = 5.580e-004 - Mass of water (kg) = 9.995e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 6.049e-001 - Temperature (deg C) = 75.00 - Pressure (atm) = 55.37 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 - Total H = 1.109626e+002 - Total O = 5.669061e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 5.580e-004 5.423e-004 -3.253 -3.266 -0.012 0.00 - OH- 4.032e-010 3.914e-010 -9.394 -9.407 -0.013 -4.64 - H2O 5.551e+001 9.897e-001 1.744 -0.004 0.000 18.43 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.884 -99.883 0.000 32.22 -C(4) 6.049e-001 - CO2 6.044e-001 6.045e-001 -0.219 -0.219 0.000 23.28 - HCO3- 5.580e-004 5.419e-004 -3.253 -3.266 -0.013 25.67 - CO3-2 8.921e-011 7.933e-011 -10.050 -10.101 -0.051 -4.62 -H(0) 3.045e-033 - H2 1.523e-033 1.523e-033 -32.817 -32.817 0.000 28.55 -O(0) 2.097e-013 - O2 1.048e-013 1.049e-013 -12.979 -12.979 0.000 32.83 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 55 atm) - - CH4(g) -96.88 -99.88 -3.00 CH4 - CO2(g) 1.62 -0.22 -1.84 CO2 Pressure 54.8 atm, phi 0.825. - H2(g) -29.68 -32.82 -3.13 H2 - H2O(g) -0.41 -0.00 0.41 H2O Pressure 0.6 atm, phi 0.679. - O2(g) -9.85 -12.98 -3.13 O2 - - -Reaction step 5. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 70.36 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 3.02e-001 liters/mole - P * Vm / RT: 0.74391 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.84 6.971e+001 0.782 2.395e+000 3.280e+000 8.849e-001 -H2O(g) -0.19 6.498e-001 0.600 2.494e-002 3.057e-002 5.638e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 7.202e-001 7.198e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.226 Charge balance - pe = 11.505 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 557 - Density (g/cm3) = 0.99253 - Volume (L) = 1.07443 - Activity of water = 0.988 - Ionic strength = 6.117e-004 - Mass of water (kg) = 9.994e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 7.202e-001 - Temperature (deg C) = 75.00 - Pressure (atm) = 70.36 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.109513e+002 - Total O = 5.691516e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 6.117e-004 5.938e-004 -3.213 -3.226 -0.013 0.00 - OH- 3.725e-010 3.611e-010 -9.429 -9.442 -0.014 -4.69 - H2O 5.551e+001 9.877e-001 1.744 -0.005 0.000 18.42 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.835 -99.835 0.000 32.22 -C(4) 7.202e-001 - CO2 7.196e-001 7.197e-001 -0.143 -0.143 0.000 23.48 - HCO3- 6.117e-004 5.933e-004 -3.213 -3.227 -0.013 25.70 - CO3-2 9.108e-011 8.058e-011 -10.041 -10.094 -0.053 -4.48 -H(0) 2.968e-033 - H2 1.484e-033 1.484e-033 -32.829 -32.828 0.000 28.54 -O(0) 2.138e-013 - O2 1.069e-013 1.069e-013 -12.971 -12.971 0.000 32.79 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 70 atm) - - CH4(g) -96.84 -99.83 -2.99 CH4 - CO2(g) 1.69 -0.14 -1.83 CO2 Pressure 69.7 atm, phi 0.782. - H2(g) -29.70 -32.83 -3.13 H2 - H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.6 atm, phi 0.600. - O2(g) -9.83 -12.97 -3.14 O2 - - -Reaction step 6. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 83.71 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 2.36e-001 liters/mole - P * Vm / RT: 0.69269 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.92 8.298e+001 0.745 3.280e+000 4.193e+000 9.128e-001 -H2O(g) -0.13 7.367e-001 0.533 3.057e-002 3.723e-002 6.652e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 8.075e-001 8.069e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.200 Charge balance - pe = 11.524 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 592 - Density (g/cm3) = 0.99472 - Volume (L) = 1.08010 - Activity of water = 0.986 - Ionic strength = 6.504e-004 - Mass of water (kg) = 9.993e-001 - Total alkalinity (eq/kg) = 1.221e-009 - Total CO2 (mol/kg) = 8.075e-001 - Temperature (deg C) = 75.00 - Pressure (atm) = 83.71 - Electrical balance (eq) = -1.220e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.109380e+002 - Total O = 5.708286e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 6.504e-004 6.308e-004 -3.187 -3.200 -0.013 0.00 - OH- 3.543e-010 3.431e-010 -9.451 -9.465 -0.014 -4.73 - H2O 5.551e+001 9.863e-001 1.744 -0.006 0.000 18.41 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.735 -99.735 0.000 32.22 -C(4) 8.075e-001 - CO2 8.068e-001 8.070e-001 -0.093 -0.093 0.000 23.66 - HCO3- 6.504e-004 6.302e-004 -3.187 -3.200 -0.014 25.72 - CO3-2 9.267e-011 8.169e-011 -10.033 -10.088 -0.055 -4.36 -H(0) 3.028e-033 - H2 1.514e-033 1.514e-033 -32.820 -32.820 0.000 28.54 -O(0) 1.999e-013 - O2 9.994e-014 9.996e-014 -13.000 -13.000 0.000 32.75 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 84 atm) - - CH4(g) -96.76 -99.74 -2.98 CH4 - CO2(g) 1.73 -0.09 -1.83 CO2 Pressure 83.0 atm, phi 0.745. - H2(g) -29.69 -32.82 -3.13 H2 - H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.7 atm, phi 0.533. - O2(g) -9.86 -13.00 -3.14 O2 - - -Reaction step 7. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 95.64 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.93e-001 liters/mole - P * Vm / RT: 0.64738 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.98 9.481e+001 0.714 4.193e+000 5.126e+000 9.333e-001 -H2O(g) -0.08 8.313e-001 0.476 3.723e-002 4.495e-002 7.722e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 8.744e-001 8.737e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.181 Charge balance - pe = 11.544 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 618 - Density (g/cm3) = 0.99642 - Volume (L) = 1.08434 - Activity of water = 0.985 - Ionic strength = 6.793e-004 - Mass of water (kg) = 9.992e-001 - Total alkalinity (eq/kg) = 1.220e-009 - Total CO2 (mol/kg) = 8.744e-001 - Temperature (deg C) = 75.00 - Pressure (atm) = 95.64 - Electrical balance (eq) = -1.219e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 - Total H = 1.109225e+002 - Total O = 5.720860e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 6.793e-004 6.585e-004 -3.168 -3.181 -0.014 0.00 - OH- 3.426e-010 3.316e-010 -9.465 -9.479 -0.014 -4.77 - H2O 5.551e+001 9.851e-001 1.744 -0.007 0.000 18.40 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.714 -99.714 0.000 32.22 -C(4) 8.744e-001 - CO2 8.737e-001 8.738e-001 -0.059 -0.059 0.000 23.82 - HCO3- 6.793e-004 6.578e-004 -3.168 -3.182 -0.014 25.75 - CO3-2 9.405e-011 8.270e-011 -10.027 -10.082 -0.056 -4.25 -H(0) 2.981e-033 - H2 1.490e-033 1.491e-033 -32.827 -32.827 0.000 28.53 -O(0) 2.013e-013 - O2 1.006e-013 1.007e-013 -12.997 -12.997 0.000 32.72 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 96 atm) - - CH4(g) -96.75 -99.71 -2.97 CH4 - CO2(g) 1.76 -0.06 -1.82 CO2 Pressure 94.8 atm, phi 0.714. - H2(g) -29.69 -32.83 -3.13 H2 - H2O(g) -0.40 -0.01 0.40 H2O Pressure 0.8 atm, phi 0.476. - O2(g) -9.85 -13.00 -3.15 O2 - - -Reaction step 8. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 106.45 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.63e-001 liters/mole - P * Vm / RT: 0.60806 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.02 1.055e+002 0.686 5.126e+000 6.074e+000 9.478e-001 -H2O(g) -0.03 9.343e-001 0.426 4.495e-002 5.378e-002 8.833e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 9.268e-001 9.259e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.168 Charge balance - pe = 11.554 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 638 - Density (g/cm3) = 0.99779 - Volume (L) = 1.08756 - Activity of water = 0.984 - Ionic strength = 7.017e-004 - Mass of water (kg) = 9.990e-001 - Total alkalinity (eq/kg) = 1.221e-009 - Total CO2 (mol/kg) = 9.268e-001 - Temperature (deg C) = 75.00 - Pressure (atm) = 106.45 - Electrical balance (eq) = -1.220e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 - Total H = 1.109049e+002 - Total O = 5.730418e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.017e-004 6.799e-004 -3.154 -3.168 -0.014 0.00 - OH- 3.346e-010 3.237e-010 -9.475 -9.490 -0.014 -4.81 - H2O 5.551e+001 9.842e-001 1.744 -0.007 0.000 18.39 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.664 -99.664 0.000 32.22 -C(4) 9.268e-001 - CO2 9.261e-001 9.262e-001 -0.033 -0.033 0.000 23.97 - HCO3- 7.017e-004 6.792e-004 -3.154 -3.168 -0.014 25.77 - CO3-2 9.528e-011 8.362e-011 -10.021 -10.078 -0.057 -4.16 -H(0) 3.003e-033 - H2 1.501e-033 1.501e-033 -32.824 -32.823 0.000 28.53 -O(0) 1.941e-013 - O2 9.705e-014 9.706e-014 -13.013 -13.013 0.000 32.69 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 106 atm) - - CH4(g) -96.70 -99.66 -2.96 CH4 - CO2(g) 1.79 -0.03 -1.82 CO2 Pressure 105.5 atm, phi 0.686. - H2(g) -29.69 -32.82 -3.13 H2 - H2O(g) -0.40 -0.01 0.39 H2O Pressure 0.9 atm, phi 0.426. - O2(g) -9.86 -13.01 -3.16 O2 - - -Reaction step 9. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 116.50 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.41e-001 liters/mole - P * Vm / RT: 0.57471 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.06 1.155e+002 0.662 6.074e+000 7.032e+000 9.578e-001 -H2O(g) 0.02 1.047e+000 0.382 5.378e-002 6.375e-002 9.970e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 9.692e-001 9.681e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.157 Charge balance - pe = 11.561 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 655 - Density (g/cm3) = 0.99892 - Volume (L) = 1.09008 - Activity of water = 0.984 - Ionic strength = 7.199e-004 - Mass of water (kg) = 9.988e-001 - Total alkalinity (eq/kg) = 1.221e-009 - Total CO2 (mol/kg) = 9.692e-001 - Temperature (deg C) = 75.00 - Pressure (atm) = 116.50 - Electrical balance (eq) = -1.220e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 - Total H = 1.108849e+002 - Total O = 5.737868e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.199e-004 6.972e-004 -3.143 -3.157 -0.014 0.00 - OH- 3.289e-010 3.180e-010 -9.483 -9.498 -0.015 -4.84 - H2O 5.551e+001 9.835e-001 1.744 -0.007 0.000 18.38 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.620 -99.620 0.000 32.22 -C(4) 9.692e-001 - CO2 9.685e-001 9.687e-001 -0.014 -0.014 0.000 24.10 - HCO3- 7.199e-004 6.965e-004 -3.143 -3.157 -0.014 25.79 - CO3-2 9.641e-011 8.448e-011 -10.016 -10.073 -0.057 -4.07 -H(0) 3.025e-033 - H2 1.513e-033 1.513e-033 -32.820 -32.820 0.000 28.52 -O(0) 1.874e-013 - O2 9.370e-014 9.371e-014 -13.028 -13.028 0.000 32.67 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 117 atm) - - CH4(g) -96.67 -99.62 -2.95 CH4 - CO2(g) 1.80 -0.01 -1.82 CO2 Pressure 115.5 atm, phi 0.662. - H2(g) -29.69 -32.82 -3.13 H2 - H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.0 atm, phi 0.382. - O2(g) -9.87 -13.03 -3.16 O2 - - -Reaction step 10. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 126.18 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.24e-001 liters/mole - P * Vm / RT: 0.54724 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.10 1.250e+002 0.639 7.032e+000 7.996e+000 9.643e-001 -H2O(g) 0.07 1.170e+000 0.344 6.375e-002 7.487e-002 1.112e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.005e+000 1.004e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.148 Charge balance - pe = 11.567 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 669 - Density (g/cm3) = 0.99991 - Volume (L) = 1.09213 - Activity of water = 0.983 - Ionic strength = 7.353e-004 - Mass of water (kg) = 9.986e-001 - Total alkalinity (eq/kg) = 1.221e-009 - Total CO2 (mol/kg) = 1.005e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 126.18 - Electrical balance (eq) = -1.219e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 - Total H = 1.108627e+002 - Total O = 5.743891e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.353e-004 7.120e-004 -3.134 -3.148 -0.014 0.00 - OH- 3.246e-010 3.137e-010 -9.489 -9.503 -0.015 -4.87 - H2O 5.551e+001 9.829e-001 1.744 -0.007 0.000 18.38 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.588 -99.588 0.000 32.22 -C(4) 1.005e+000 - CO2 1.004e+000 1.005e+000 0.002 0.002 0.000 24.22 - HCO3- 7.353e-004 7.112e-004 -3.134 -3.148 -0.014 25.81 - CO3-2 9.748e-011 8.531e-011 -10.011 -10.069 -0.058 -3.98 -H(0) 3.034e-033 - H2 1.517e-033 1.517e-033 -32.819 -32.819 0.000 28.52 -O(0) 1.828e-013 - O2 9.140e-014 9.141e-014 -13.039 -13.039 0.000 32.64 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 126 atm) - - CH4(g) -96.65 -99.59 -2.94 CH4 - CO2(g) 1.81 0.00 -1.81 CO2 Pressure 125.0 atm, phi 0.639. - H2(g) -29.69 -32.82 -3.13 H2 - H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.2 atm, phi 0.344. - O2(g) -9.87 -13.04 -3.17 O2 - - -Reaction step 11. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 135.92 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.10e-001 liters/mole - P * Vm / RT: 0.52559 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.13 1.346e+002 0.618 7.996e+000 8.965e+000 9.683e-001 -H2O(g) 0.12 1.308e+000 0.309 7.487e-002 8.712e-002 1.226e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.037e+000 1.035e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.140 Charge balance - pe = 11.574 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 681 - Density (g/cm3) = 1.00081 - Volume (L) = 1.09386 - Activity of water = 0.982 - Ionic strength = 7.492e-004 - Mass of water (kg) = 9.984e-001 - Total alkalinity (eq/kg) = 1.221e-009 - Total CO2 (mol/kg) = 1.037e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 135.92 - Electrical balance (eq) = -1.219e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.108382e+002 - Total O = 5.749000e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.492e-004 7.252e-004 -3.125 -3.140 -0.014 0.00 - OH- 3.211e-010 3.103e-010 -9.493 -9.508 -0.015 -4.90 - H2O 5.551e+001 9.824e-001 1.744 -0.008 0.000 18.37 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.570 -99.570 0.000 32.22 -C(4) 1.037e+000 - CO2 1.036e+000 1.037e+000 0.016 0.016 0.000 24.35 - HCO3- 7.492e-004 7.245e-004 -3.125 -3.140 -0.015 25.83 - CO3-2 9.855e-011 8.615e-011 -10.006 -10.065 -0.058 -3.90 -H(0) 3.023e-033 - H2 1.511e-033 1.512e-033 -32.821 -32.821 0.000 28.51 -O(0) 1.807e-013 - O2 9.035e-014 9.036e-014 -13.044 -13.044 0.000 32.62 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 136 atm) - - CH4(g) -96.64 -99.57 -2.93 CH4 - CO2(g) 1.82 0.02 -1.81 CO2 Pressure 134.6 atm, phi 0.618. - H2(g) -29.69 -32.82 -3.13 H2 - H2O(g) -0.39 -0.01 0.39 H2O Pressure 1.3 atm, phi 0.309. - O2(g) -9.87 -13.04 -3.17 O2 - - -Reaction step 12. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 146.14 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 9.96e-002 liters/mole - P * Vm / RT: 0.50973 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.16 1.447e+002 0.597 8.965e+000 9.935e+000 9.704e-001 -H2O(g) 0.17 1.463e+000 0.278 8.712e-002 1.005e-001 1.337e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.067e+000 1.065e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.132 Charge balance - pe = 11.582 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 693 - Density (g/cm3) = 1.00168 - Volume (L) = 1.09542 - Activity of water = 0.982 - Ionic strength = 7.625e-004 - Mass of water (kg) = 9.982e-001 - Total alkalinity (eq/kg) = 1.222e-009 - Total CO2 (mol/kg) = 1.067e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 146.14 - Electrical balance (eq) = -1.220e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.108114e+002 - Total O = 5.753585e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.625e-004 7.379e-004 -3.118 -3.132 -0.014 0.00 - OH- 3.182e-010 3.074e-010 -9.497 -9.512 -0.015 -4.94 - H2O 5.551e+001 9.818e-001 1.744 -0.008 0.000 18.36 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.567 -99.567 0.000 32.22 -C(4) 1.067e+000 - CO2 1.066e+000 1.066e+000 0.028 0.028 0.000 24.48 - HCO3- 7.625e-004 7.371e-004 -3.118 -3.132 -0.015 25.85 - CO3-2 9.967e-011 8.704e-011 -10.001 -10.060 -0.059 -3.81 -H(0) 2.986e-033 - H2 1.493e-033 1.493e-033 -32.826 -32.826 0.000 28.51 -O(0) 1.815e-013 - O2 9.073e-014 9.075e-014 -13.042 -13.042 0.000 32.59 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 146 atm) - - CH4(g) -96.64 -99.57 -2.92 CH4 - CO2(g) 1.83 0.03 -1.81 CO2 Pressure 144.7 atm, phi 0.597. - H2(g) -29.69 -32.83 -3.13 H2 - H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.5 atm, phi 0.278. - O2(g) -9.86 -13.04 -3.18 O2 - - -Reaction step 13. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 157.33 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 9.07e-002 liters/mole - P * Vm / RT: 0.49969 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.19 1.557e+002 0.576 9.935e+000 1.091e+001 9.710e-001 -H2O(g) 0.22 1.641e+000 0.250 1.005e-001 1.149e-001 1.443e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.096e+000 1.094e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.125 Charge balance - pe = 11.588 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 705 - Density (g/cm3) = 1.00256 - Volume (L) = 1.09689 - Activity of water = 0.981 - Ionic strength = 7.757e-004 - Mass of water (kg) = 9.979e-001 - Total alkalinity (eq/kg) = 1.222e-009 - Total CO2 (mol/kg) = 1.096e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 157.33 - Electrical balance (eq) = -1.219e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.107826e+002 - Total O = 5.757943e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.757e-004 7.505e-004 -3.110 -3.125 -0.014 0.00 - OH- 3.157e-010 3.049e-010 -9.501 -9.516 -0.015 -4.97 - H2O 5.551e+001 9.813e-001 1.744 -0.008 0.000 18.35 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.549 -99.549 0.000 32.22 -C(4) 1.096e+000 - CO2 1.096e+000 1.096e+000 0.040 0.040 0.000 24.62 - HCO3- 7.757e-004 7.497e-004 -3.110 -3.125 -0.015 25.87 - CO3-2 1.009e-010 8.802e-011 -9.996 -10.055 -0.059 -3.72 -H(0) 2.975e-033 - H2 1.488e-033 1.488e-033 -32.827 -32.827 0.000 28.50 -O(0) 1.789e-013 - O2 8.945e-014 8.946e-014 -13.048 -13.048 0.000 32.56 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 157 atm) - - CH4(g) -96.63 -99.55 -2.91 CH4 - CO2(g) 1.84 0.04 -1.80 CO2 Pressure 155.7 atm, phi 0.576. - H2(g) -29.69 -32.83 -3.13 H2 - H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.6 atm, phi 0.250. - O2(g) -9.86 -13.05 -3.19 O2 - - -Reaction step 14. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 169.99 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 8.33e-002 liters/mole - P * Vm / RT: 0.49556 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.23 1.681e+002 0.555 1.091e+001 1.188e+001 9.704e-001 -H2O(g) 0.27 1.846e+000 0.224 1.149e-001 1.304e-001 1.543e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.126e+000 1.124e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.117 Charge balance - pe = 11.603 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 718 - Density (g/cm3) = 1.00348 - Volume (L) = 1.09835 - Activity of water = 0.981 - Ionic strength = 7.895e-004 - Mass of water (kg) = 9.976e-001 - Total alkalinity (eq/kg) = 1.222e-009 - Total CO2 (mol/kg) = 1.126e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 169.99 - Electrical balance (eq) = -1.220e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.107517e+002 - Total O = 5.762311e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.895e-004 7.636e-004 -3.103 -3.117 -0.014 0.00 - OH- 3.134e-010 3.027e-010 -9.504 -9.519 -0.015 -5.01 - H2O 5.551e+001 9.808e-001 1.744 -0.008 0.000 18.34 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.608 -99.608 0.000 32.22 -C(4) 1.126e+000 - CO2 1.125e+000 1.126e+000 0.051 0.051 0.000 24.78 - HCO3- 7.895e-004 7.628e-004 -3.103 -3.118 -0.015 25.89 - CO3-2 1.023e-010 8.914e-011 -9.990 -10.050 -0.060 -3.61 -H(0) 2.834e-033 - H2 1.417e-033 1.417e-033 -32.849 -32.849 0.000 28.50 -O(0) 1.925e-013 - O2 9.624e-014 9.625e-014 -13.017 -13.017 0.000 32.53 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 170 atm) - - CH4(g) -96.70 -99.61 -2.90 CH4 - CO2(g) 1.85 0.05 -1.80 CO2 Pressure 168.1 atm, phi 0.555. - H2(g) -29.72 -32.85 -3.13 H2 - H2O(g) -0.38 -0.01 0.38 H2O Pressure 1.8 atm, phi 0.224. - O2(g) -9.82 -13.02 -3.19 O2 - - -Reaction step 15. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 184.67 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 7.70e-002 liters/mole - P * Vm / RT: 0.49753 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.26 1.826e+002 0.532 1.188e+001 1.285e+001 9.690e-001 -H2O(g) 0.32 2.085e+000 0.200 1.304e-001 1.467e-001 1.633e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.158e+000 1.155e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.109 Charge balance - pe = 11.614 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 731 - Density (g/cm3) = 1.00448 - Volume (L) = 1.09983 - Activity of water = 0.980 - Ionic strength = 8.044e-004 - Mass of water (kg) = 9.973e-001 - Total alkalinity (eq/kg) = 1.223e-009 - Total CO2 (mol/kg) = 1.158e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 184.67 - Electrical balance (eq) = -1.220e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.107191e+002 - Total O = 5.766882e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.044e-004 7.778e-004 -3.095 -3.109 -0.015 0.00 - OH- 3.114e-010 3.006e-010 -9.507 -9.522 -0.015 -5.05 - H2O 5.551e+001 9.803e-001 1.744 -0.009 0.000 18.33 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.631 -99.631 0.000 32.22 -C(4) 1.158e+000 - CO2 1.157e+000 1.157e+000 0.063 0.063 0.000 24.97 - HCO3- 8.044e-004 7.770e-004 -3.095 -3.110 -0.015 25.92 - CO3-2 1.039e-010 9.044e-011 -9.983 -10.044 -0.060 -3.48 -H(0) 2.751e-033 - H2 1.376e-033 1.376e-033 -32.862 -32.861 0.000 28.49 -O(0) 1.986e-013 - O2 9.928e-014 9.930e-014 -13.003 -13.003 0.000 32.49 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 185 atm) - - CH4(g) -96.74 -99.63 -2.89 CH4 - CO2(g) 1.86 0.06 -1.79 CO2 Pressure 182.6 atm, phi 0.532. - H2(g) -29.73 -32.86 -3.13 H2 - H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.1 atm, phi 0.200. - O2(g) -9.80 -13.00 -3.20 O2 - - -Reaction step 16. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 201.97 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 7.16e-002 liters/mole - P * Vm / RT: 0.50585 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.30 1.996e+002 0.510 1.285e+001 1.381e+001 9.668e-001 -H2O(g) 0.37 2.367e+000 0.178 1.467e-001 1.638e-001 1.710e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.191e+000 1.188e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.100 Charge balance - pe = 11.627 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 746 - Density (g/cm3) = 1.00558 - Volume (L) = 1.10140 - Activity of water = 0.980 - Ionic strength = 8.208e-004 - Mass of water (kg) = 9.970e-001 - Total alkalinity (eq/kg) = 1.226e-009 - Total CO2 (mol/kg) = 1.191e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 201.97 - Electrical balance (eq) = -1.222e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 - Total H = 1.106849e+002 - Total O = 5.771813e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.208e-004 7.935e-004 -3.086 -3.100 -0.015 0.00 - OH- 3.097e-010 2.988e-010 -9.509 -9.525 -0.015 -5.11 - H2O 5.551e+001 9.797e-001 1.744 -0.009 0.000 18.32 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.661 -99.660 0.000 32.22 -C(4) 1.191e+000 - CO2 1.191e+000 1.191e+000 0.076 0.076 0.000 25.18 - HCO3- 8.208e-004 7.926e-004 -3.086 -3.101 -0.015 25.95 - CO3-2 1.058e-010 9.199e-011 -9.976 -10.036 -0.061 -3.34 -H(0) 2.655e-033 - H2 1.327e-033 1.328e-033 -32.877 -32.877 0.000 28.49 -O(0) 2.063e-013 - O2 1.032e-013 1.032e-013 -12.986 -12.986 0.000 32.45 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 202 atm) - - CH4(g) -96.78 -99.66 -2.88 CH4 - CO2(g) 1.86 0.08 -1.79 CO2 Pressure 199.6 atm, phi 0.510. - H2(g) -29.74 -32.88 -3.13 H2 - H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.4 atm, phi 0.178. - O2(g) -9.78 -12.99 -3.21 O2 - - -Reaction step 17. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 222.59 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 6.69e-002 liters/mole - P * Vm / RT: 0.52089 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.34 2.199e+002 0.486 1.381e+001 1.478e+001 9.640e-001 -H2O(g) 0.43 2.701e+000 0.158 1.638e-001 1.815e-001 1.771e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.228e+000 1.224e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.091 Charge balance - pe = 11.637 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 762 - Density (g/cm3) = 1.00681 - Volume (L) = 1.10306 - Activity of water = 0.979 - Ionic strength = 8.392e-004 - Mass of water (kg) = 9.967e-001 - Total alkalinity (eq/kg) = 1.227e-009 - Total CO2 (mol/kg) = 1.228e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 222.59 - Electrical balance (eq) = -1.223e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 66 - Total H = 1.106495e+002 - Total O = 5.777239e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.392e-004 8.110e-004 -3.076 -3.091 -0.015 0.00 - OH- 3.081e-010 2.973e-010 -9.511 -9.527 -0.016 -5.17 - H2O 5.551e+001 9.791e-001 1.744 -0.009 0.000 18.30 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.666 -99.666 0.000 32.22 -C(4) 1.228e+000 - CO2 1.227e+000 1.227e+000 0.089 0.089 0.000 25.43 - HCO3- 8.392e-004 8.101e-004 -3.076 -3.091 -0.015 25.99 - CO3-2 1.081e-010 9.386e-011 -9.966 -10.028 -0.061 -3.17 -H(0) 2.592e-033 - H2 1.296e-033 1.296e-033 -32.887 -32.887 0.000 28.48 -O(0) 2.082e-013 - O2 1.041e-013 1.041e-013 -12.983 -12.982 0.000 32.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 223 atm) - - CH4(g) -96.81 -99.67 -2.86 CH4 - CO2(g) 1.87 0.09 -1.78 CO2 Pressure 219.9 atm, phi 0.486. - H2(g) -29.75 -32.89 -3.13 H2 - H2O(g) -0.37 -0.01 0.36 H2O Pressure 2.7 atm, phi 0.158. - O2(g) -9.76 -12.98 -3.22 O2 - - -Reaction step 18. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 247.29 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 6.27e-002 liters/mole - P * Vm / RT: 0.54314 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.39 2.442e+002 0.463 1.478e+001 1.574e+001 9.608e-001 -H2O(g) 0.49 3.098e+000 0.140 1.815e-001 1.996e-001 1.814e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.268e+000 1.263e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.080 Charge balance - pe = 11.647 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 781 - Density (g/cm3) = 1.00818 - Volume (L) = 1.10485 - Activity of water = 0.978 - Ionic strength = 8.601e-004 - Mass of water (kg) = 9.964e-001 - Total alkalinity (eq/kg) = 1.228e-009 - Total CO2 (mol/kg) = 1.268e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 247.29 - Electrical balance (eq) = -1.223e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 75 - Total H = 1.106132e+002 - Total O = 5.783273e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.601e-004 8.309e-004 -3.065 -3.080 -0.015 0.00 - OH- 3.069e-010 2.960e-010 -9.513 -9.529 -0.016 -5.24 - H2O 5.551e+001 9.784e-001 1.744 -0.009 0.000 18.28 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.661 -99.661 0.000 32.22 -C(4) 1.268e+000 - CO2 1.267e+000 1.267e+000 0.103 0.103 0.000 25.73 - HCO3- 8.601e-004 8.300e-004 -3.065 -3.081 -0.015 26.03 - CO3-2 1.109e-010 9.612e-011 -9.955 -10.017 -0.062 -2.97 -H(0) 2.537e-033 - H2 1.269e-033 1.269e-033 -32.897 -32.897 0.000 28.47 -O(0) 2.073e-013 - O2 1.037e-013 1.037e-013 -12.984 -12.984 0.000 32.34 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 247 atm) - - CH4(g) -96.82 -99.66 -2.84 CH4 - CO2(g) 1.88 0.10 -1.78 CO2 Pressure 244.2 atm, phi 0.463. - H2(g) -29.76 -32.90 -3.13 H2 - H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.1 atm, phi 0.140. - O2(g) -9.75 -12.98 -3.23 O2 - - -Reaction step 19. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 276.96 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 5.91e-002 liters/mole - P * Vm / RT: 0.57321 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.44 2.734e+002 0.441 1.574e+001 1.669e+001 9.572e-001 -H2O(g) 0.55 3.570e+000 0.123 1.996e-001 2.180e-001 1.834e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.311e+000 1.306e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.069 Charge balance - pe = 11.664 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 803 - Density (g/cm3) = 1.00973 - Volume (L) = 1.10678 - Activity of water = 0.978 - Ionic strength = 8.841e-004 - Mass of water (kg) = 9.961e-001 - Total alkalinity (eq/kg) = 1.228e-009 - Total CO2 (mol/kg) = 1.311e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 276.96 - Electrical balance (eq) = -1.224e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 82 - Total H = 1.105765e+002 - Total O = 5.790002e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.841e-004 8.538e-004 -3.054 -3.069 -0.015 0.00 - OH- 3.062e-010 2.952e-010 -9.514 -9.530 -0.016 -5.33 - H2O 5.551e+001 9.777e-001 1.744 -0.010 0.000 18.26 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.708 -99.708 0.000 32.22 -C(4) 1.311e+000 - CO2 1.310e+000 1.310e+000 0.117 0.117 0.000 26.08 - HCO3- 8.841e-004 8.528e-004 -3.054 -3.069 -0.016 26.08 - CO3-2 1.142e-010 9.888e-011 -9.942 -10.005 -0.063 -2.73 -H(0) 2.401e-033 - H2 1.201e-033 1.201e-033 -32.921 -32.921 0.000 28.45 -O(0) 2.189e-013 - O2 1.095e-013 1.095e-013 -12.961 -12.961 0.000 32.27 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 277 atm) - - CH4(g) -96.89 -99.71 -2.81 CH4 - CO2(g) 1.88 0.12 -1.77 CO2 Pressure 273.4 atm, phi 0.441. - H2(g) -29.79 -32.92 -3.13 H2 - H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.6 atm, phi 0.123. - O2(g) -9.71 -12.96 -3.25 O2 - - -Reaction step 20. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 312.64 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 5.59e-002 liters/mole - P * Vm / RT: 0.61190 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.49 3.085e+002 0.420 1.669e+001 1.765e+001 9.535e-001 -H2O(g) 0.62 4.130e+000 0.109 2.180e-001 2.363e-001 1.829e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.358e+000 1.352e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.055 Charge balance - pe = 11.676 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 828 - Density (g/cm3) = 1.01146 - Volume (L) = 1.10884 - Activity of water = 0.977 - Ionic strength = 9.118e-004 - Mass of water (kg) = 9.957e-001 - Total alkalinity (eq/kg) = 1.229e-009 - Total CO2 (mol/kg) = 1.358e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 312.64 - Electrical balance (eq) = -1.224e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 86 - Total H = 1.105399e+002 - Total O = 5.797480e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.118e-004 8.802e-004 -3.040 -3.055 -0.015 0.00 - OH- 3.060e-010 2.949e-010 -9.514 -9.530 -0.016 -5.43 - H2O 5.551e+001 9.769e-001 1.744 -0.010 0.000 18.23 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.699 -99.699 0.000 32.22 -C(4) 1.358e+000 - CO2 1.357e+000 1.358e+000 0.133 0.133 0.000 26.49 - HCO3- 9.118e-004 8.791e-004 -3.040 -3.056 -0.016 26.15 - CO3-2 1.183e-010 1.023e-010 -9.927 -9.990 -0.063 -2.46 -H(0) 2.335e-033 - H2 1.168e-033 1.168e-033 -32.933 -32.933 0.000 28.44 -O(0) 2.165e-013 - O2 1.082e-013 1.083e-013 -12.966 -12.966 0.000 32.18 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 313 atm) - - CH4(g) -96.92 -99.70 -2.78 CH4 - CO2(g) 1.89 0.13 -1.76 CO2 Pressure 308.5 atm, phi 0.420. - H2(g) -29.80 -32.93 -3.13 H2 - H2O(g) -0.35 -0.01 0.34 H2O Pressure 4.1 atm, phi 0.109. - O2(g) -9.69 -12.97 -3.27 O2 - - -Reaction step 21. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 355.56 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 5.30e-002 liters/mole - P * Vm / RT: 0.66019 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.55 3.508e+002 0.401 1.765e+001 1.860e+001 9.499e-001 -H2O(g) 0.68 4.795e+000 0.096 2.363e-001 2.542e-001 1.795e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.409e+000 1.403e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.041 Charge balance - pe = 11.686 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 857 - Density (g/cm3) = 1.01340 - Volume (L) = 1.11100 - Activity of water = 0.976 - Ionic strength = 9.440e-004 - Mass of water (kg) = 9.954e-001 - Total alkalinity (eq/kg) = 1.229e-009 - Total CO2 (mol/kg) = 1.409e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 355.56 - Electrical balance (eq) = -1.224e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 93 - Total H = 1.105040e+002 - Total O = 5.805714e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.440e-004 9.108e-004 -3.025 -3.041 -0.016 0.00 - OH- 3.066e-010 2.953e-010 -9.513 -9.530 -0.016 -5.54 - H2O 5.551e+001 9.760e-001 1.744 -0.011 0.000 18.20 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.666 -99.666 0.000 32.22 -C(4) 1.409e+000 - CO2 1.408e+000 1.408e+000 0.149 0.149 0.000 26.97 - HCO3- 9.440e-004 9.097e-004 -3.025 -3.041 -0.016 26.22 - CO3-2 1.234e-010 1.064e-010 -9.909 -9.973 -0.064 -2.13 -H(0) 2.292e-033 - H2 1.146e-033 1.146e-033 -32.941 -32.941 0.000 28.42 -O(0) 2.075e-013 - O2 1.037e-013 1.038e-013 -12.984 -12.984 0.000 32.08 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 356 atm) - - CH4(g) -96.92 -99.67 -2.75 CH4 - CO2(g) 1.89 0.15 -1.75 CO2 Pressure 350.8 atm, phi 0.401. - H2(g) -29.81 -32.94 -3.13 H2 - H2O(g) -0.34 -0.01 0.32 H2O Pressure 4.8 atm, phi 0.096. - O2(g) -9.69 -12.98 -3.29 O2 - - -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 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 407.24 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 5.05e-002 liters/mole - P * Vm / RT: 0.71936 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.60 4.017e+002 0.385 1.860e+001 1.954e+001 9.467e-001 -H2O(g) 0.75 5.580e+000 0.085 2.542e-001 2.715e-001 1.729e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.463e+000 1.456e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.024 Charge balance - pe = 12.317 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 891 - Density (g/cm3) = 1.01555 - Volume (L) = 1.11322 - Activity of water = 0.975 - Ionic strength = 9.817e-004 - Mass of water (kg) = 9.951e-001 - Total alkalinity (eq/kg) = 1.229e-009 - Total CO2 (mol/kg) = 1.463e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 407.24 - Electrical balance (eq) = -1.223e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 - Total H = 1.104694e+002 - Total O = 5.814643e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.817e-004 9.466e-004 -3.008 -3.024 -0.016 0.00 - OH- 3.083e-010 2.967e-010 -9.511 -9.528 -0.017 -5.68 - H2O 5.551e+001 9.751e-001 1.744 -0.011 0.000 18.16 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -104.594 -104.594 0.000 32.22 -C(4) 1.463e+000 - CO2 1.462e+000 1.462e+000 0.165 0.165 0.000 27.53 - HCO3- 9.817e-004 9.454e-004 -3.008 -3.024 -0.016 26.31 - CO3-2 1.296e-010 1.115e-010 -9.887 -9.953 -0.065 -1.74 -H(0) 1.285e-034 - H2 6.425e-035 6.426e-035 -34.192 -34.192 0.000 28.40 -O(0) 5.997e-011 - O2 2.998e-011 2.999e-011 -10.523 -10.523 0.000 31.97 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 407 atm) - - CH4(g) -101.89 -104.59 -2.71 CH4 - CO2(g) 1.90 0.17 -1.73 CO2 Pressure 401.7 atm, phi 0.385. - H2(g) -31.06 -34.19 -3.13 H2 - H2O(g) -0.32 -0.01 0.31 H2O Pressure 5.6 atm, phi 0.085. - O2(g) -7.20 -10.52 -3.32 O2 - - -Reaction step 23. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 469.52 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.81e-002 liters/mole - P * Vm / RT: 0.79102 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.67 4.630e+002 0.372 1.954e+001 2.049e+001 9.446e-001 -H2O(g) 0.81 6.503e+000 0.076 2.715e-001 2.878e-001 1.627e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.519e+000 1.511e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.005 Charge balance - pe = 12.335 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 931 - Density (g/cm3) = 1.01793 - Volume (L) = 1.11539 - Activity of water = 0.974 - Ionic strength = 1.026e-003 - Mass of water (kg) = 9.948e-001 - Total alkalinity (eq/kg) = 1.230e-009 - Total CO2 (mol/kg) = 1.519e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 469.52 - Electrical balance (eq) = -1.223e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 - Total H = 1.104369e+002 - Total O = 5.824097e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.026e-003 9.888e-004 -2.989 -3.005 -0.016 0.00 - OH- 3.113e-010 2.994e-010 -9.507 -9.524 -0.017 -5.83 - H2O 5.551e+001 9.742e-001 1.744 -0.011 0.000 18.11 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -104.603 -104.603 0.000 32.22 -C(4) 1.519e+000 - CO2 1.518e+000 1.519e+000 0.181 0.181 0.000 28.18 - HCO3- 1.026e-003 9.875e-004 -2.989 -3.005 -0.017 26.41 - CO3-2 1.374e-010 1.179e-010 -9.862 -9.929 -0.067 -1.30 -H(0) 1.213e-034 - H2 6.065e-035 6.067e-035 -34.217 -34.217 0.000 28.38 -O(0) 5.998e-011 - O2 2.999e-011 3.000e-011 -10.523 -10.523 0.000 31.84 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 470 atm) - - CH4(g) -101.94 -104.60 -2.66 CH4 - CO2(g) 1.90 0.18 -1.72 CO2 Pressure 463.0 atm, phi 0.372. - H2(g) -31.08 -34.22 -3.13 H2 - H2O(g) -0.31 -0.01 0.29 H2O Pressure 6.5 atm, phi 0.076. - O2(g) -7.17 -10.52 -3.36 O2 - - -Reaction step 24. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 544.80 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.60e-002 liters/mole - P * Vm / RT: 0.87735 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.73 5.372e+002 0.364 2.049e+001 2.143e+001 9.443e-001 -H2O(g) 0.88 7.586e+000 0.068 2.878e-001 3.026e-001 1.485e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.576e+000 1.567e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.983 Charge balance - pe = 12.355 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 978 - Density (g/cm3) = 1.02055 - Volume (L) = 1.11734 - Activity of water = 0.973 - Ionic strength = 1.079e-003 - Mass of water (kg) = 9.945e-001 - Total alkalinity (eq/kg) = 1.230e-009 - Total CO2 (mol/kg) = 1.576e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 544.80 - Electrical balance (eq) = -1.223e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.104072e+002 - Total O = 5.833750e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.079e-003 1.039e-003 -2.967 -2.983 -0.016 0.00 - OH- 3.163e-010 3.039e-010 -9.500 -9.517 -0.017 -6.01 - H2O 5.551e+001 9.732e-001 1.744 -0.012 0.000 18.06 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -104.617 -104.617 0.000 32.22 -C(4) 1.576e+000 - CO2 1.574e+000 1.575e+000 0.197 0.197 0.000 28.93 - HCO3- 1.079e-003 1.038e-003 -2.967 -2.984 -0.017 26.52 - CO3-2 1.471e-010 1.258e-010 -9.832 -9.900 -0.068 -0.77 -H(0) 1.132e-034 - H2 5.659e-035 5.660e-035 -34.247 -34.247 0.000 28.36 -O(0) 6.001e-011 - O2 3.000e-011 3.001e-011 -10.523 -10.523 0.000 31.68 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 545 atm) - - CH4(g) -102.02 -104.62 -2.60 CH4 - CO2(g) 1.90 0.20 -1.70 CO2 Pressure 537.2 atm, phi 0.364. - H2(g) -31.11 -34.25 -3.13 H2 - H2O(g) -0.29 -0.01 0.27 H2O Pressure 7.6 atm, phi 0.068. - O2(g) -7.13 -10.52 -3.40 O2 - - -Reaction step 25. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 636.28 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.41e-002 liters/mole - P * Vm / RT: 0.98131 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.80 6.274e+002 0.360 2.143e+001 2.238e+001 9.471e-001 -H2O(g) 0.95 8.849e+000 0.062 3.026e-001 3.156e-001 1.300e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.629e+000 1.620e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.959 Charge balance - pe = 12.378 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 1035 - Density (g/cm3) = 1.02342 - Volume (L) = 1.11879 - Activity of water = 0.972 - Ionic strength = 1.142e-003 - Mass of water (kg) = 9.943e-001 - Total alkalinity (eq/kg) = 1.230e-009 - Total CO2 (mol/kg) = 1.629e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 636.28 - Electrical balance (eq) = -1.223e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.103812e+002 - Total O = 5.843032e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.142e-003 1.099e-003 -2.942 -2.959 -0.017 0.00 - OH- 3.239e-010 3.109e-010 -9.490 -9.507 -0.018 -6.21 - H2O 5.551e+001 9.723e-001 1.744 -0.012 0.000 17.99 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -104.635 -104.635 0.000 32.22 -C(4) 1.629e+000 - CO2 1.628e+000 1.628e+000 0.212 0.212 0.000 29.79 - HCO3- 1.142e-003 1.098e-003 -2.942 -2.960 -0.017 26.66 - CO3-2 1.594e-010 1.359e-010 -9.797 -9.867 -0.069 -0.17 -H(0) 1.041e-034 - H2 5.206e-035 5.207e-035 -34.284 -34.283 0.000 28.33 -O(0) 6.001e-011 - O2 3.001e-011 3.001e-011 -10.523 -10.523 0.000 31.51 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 636 atm) - - CH4(g) -102.10 -104.64 -2.53 CH4 - CO2(g) 1.89 0.21 -1.68 CO2 Pressure 627.4 atm, phi 0.360. - H2(g) -31.15 -34.28 -3.13 H2 - H2O(g) -0.26 -0.01 0.25 H2O Pressure 8.8 atm, phi 0.062. - O2(g) -7.08 -10.52 -3.45 O2 - - -Reaction step 26. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 748.40 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.23e-002 liters/mole - P * Vm / RT: 1.10714 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.87 7.381e+002 0.363 2.238e+001 2.333e+001 9.548e-001 -H2O(g) 1.01 1.032e+001 0.057 3.156e-001 3.263e-001 1.063e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.675e+000 1.665e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.931 Charge balance - pe = 12.405 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 1105 - Density (g/cm3) = 1.02658 - Volume (L) = 1.11926 - Activity of water = 0.972 - Ionic strength = 1.220e-003 - Mass of water (kg) = 9.941e-001 - Total alkalinity (eq/kg) = 1.229e-009 - Total CO2 (mol/kg) = 1.675e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 748.40 - Electrical balance (eq) = -1.222e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 - Total H = 1.103599e+002 - Total O = 5.851008e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.220e-003 1.173e-003 -2.914 -2.931 -0.017 0.00 - OH- 3.352e-010 3.215e-010 -9.475 -9.493 -0.018 -6.44 - H2O 5.551e+001 9.715e-001 1.744 -0.013 0.000 17.91 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -104.660 -104.660 0.000 32.22 -C(4) 1.675e+000 - CO2 1.674e+000 1.674e+000 0.224 0.224 0.000 30.79 - HCO3- 1.220e-003 1.171e-003 -2.914 -2.931 -0.018 26.82 - CO3-2 1.753e-010 1.488e-010 -9.756 -9.827 -0.071 0.53 -H(0) 9.405e-035 - H2 4.702e-035 4.704e-035 -34.328 -34.328 0.000 28.29 -O(0) 6.001e-011 - O2 3.000e-011 3.001e-011 -10.523 -10.523 0.000 31.30 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 748 atm) - - CH4(g) -102.21 -104.66 -2.45 CH4 - CO2(g) 1.88 0.22 -1.66 CO2 Pressure 738.1 atm, phi 0.363. - H2(g) -31.19 -34.33 -3.13 H2 - H2O(g) -0.23 -0.01 0.22 H2O Pressure 10.3 atm, phi 0.057. - O2(g) -7.02 -10.52 -3.51 O2 - - -Reaction step 27. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 887.80 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.06e-002 liters/mole - P * Vm / RT: 1.26122 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.94 8.758e+002 0.375 2.333e+001 2.431e+001 9.704e-001 -H2O(g) 1.08 1.203e+001 0.053 3.263e-001 3.339e-001 7.633e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.705e+000 1.695e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.898 Charge balance - pe = 12.435 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 1192 - Density (g/cm3) = 1.03007 - Volume (L) = 1.11800 - Activity of water = 0.971 - Ionic strength = 1.317e-003 - Mass of water (kg) = 9.940e-001 - Total alkalinity (eq/kg) = 1.228e-009 - Total CO2 (mol/kg) = 1.705e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 887.80 - Electrical balance (eq) = -1.221e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 - Total H = 1.103446e+002 - Total O = 5.856166e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.317e-003 1.265e-003 -2.880 -2.898 -0.018 0.00 - OH- 3.522e-010 3.373e-010 -9.453 -9.472 -0.019 -6.70 - H2O 5.551e+001 9.710e-001 1.744 -0.013 0.000 17.82 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -104.693 -104.693 0.000 32.22 -C(4) 1.705e+000 - CO2 1.704e+000 1.704e+000 0.231 0.232 0.000 31.94 - HCO3- 1.317e-003 1.263e-003 -2.880 -2.899 -0.018 27.01 - CO3-2 1.964e-010 1.659e-010 -9.707 -9.780 -0.073 1.35 -H(0) 8.295e-035 - H2 4.147e-035 4.149e-035 -34.382 -34.382 0.000 28.25 -O(0) 6.001e-011 - O2 3.001e-011 3.002e-011 -10.523 -10.523 0.000 31.07 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 888 atm) - - CH4(g) -102.34 -104.69 -2.35 CH4 - CO2(g) 1.86 0.23 -1.63 CO2 Pressure 875.8 atm, phi 0.375. - H2(g) -31.25 -34.38 -3.13 H2 - H2O(g) -0.20 -0.01 0.18 H2O Pressure 12.0 atm, phi 0.053. - O2(g) -6.94 -10.52 -3.58 O2 - - -Reaction step 28. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 1064.99 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 3.90e-002 liters/mole - P * Vm / RT: 1.45380 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 3.02 1.051e+003 0.401 2.431e+001 2.530e+001 9.986e-001 -H2O(g) 1.15 1.403e+001 0.051 3.339e-001 3.377e-001 3.793e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.706e+000 1.696e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.859 Charge balance - pe = 12.471 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 1305 - Density (g/cm3) = 1.03404 - Volume (L) = 1.11377 - Activity of water = 0.971 - Ionic strength = 1.443e-003 - Mass of water (kg) = 9.939e-001 - Total alkalinity (eq/kg) = 1.228e-009 - Total CO2 (mol/kg) = 1.706e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 1064.99 - Electrical balance (eq) = -1.220e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 37 - Total H = 1.103371e+002 - Total O = 5.856063e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.443e-003 1.383e-003 -2.841 -2.859 -0.018 0.00 - OH- 3.781e-010 3.616e-010 -9.422 -9.442 -0.019 -7.01 - H2O 5.551e+001 9.710e-001 1.744 -0.013 0.000 17.71 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -104.738 -104.738 0.000 32.22 -C(4) 1.706e+000 - CO2 1.705e+000 1.706e+000 0.232 0.232 0.000 33.27 - HCO3- 1.443e-003 1.381e-003 -2.841 -2.860 -0.019 27.23 - CO3-2 2.252e-010 1.892e-010 -9.647 -9.723 -0.076 2.32 -H(0) 7.079e-035 - H2 3.539e-035 3.541e-035 -34.451 -34.451 0.000 28.21 -O(0) 6.002e-011 - O2 3.001e-011 3.002e-011 -10.523 -10.523 0.000 30.79 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 1065 atm) - - CH4(g) -102.51 -104.74 -2.23 CH4 - CO2(g) 1.84 0.23 -1.61 CO2 Pressure 1051.0 atm, phi 0.401. - H2(g) -31.32 -34.45 -3.13 H2 - H2O(g) -0.15 -0.01 0.14 H2O Pressure 14.0 atm, phi 0.051. - O2(g) -6.85 -10.52 -3.67 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 4. ------------------------------------- - - USE solution 1 - USE gas_phase 1 - USE reaction 1 - REACTION_TEMPERATURE 4 - 100 - USER_GRAPH 2 - -headings 100C - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass), -but is not in solution or other phases. -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 0.000e+000 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: 1.00 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 3.04e+001 liters/mole - P * Vm / RT: 0.99132 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) -99.99 0.000e+000 1.000 0.000e+000 0.000e+000 0.000e+000 -H2O(g) -0.00 9.971e-001 0.991 0.000e+000 3.285e-002 3.285e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Pure water - -----------------------------Description of solution---------------------------- - - pH = 6.120 Charge balance - pe = 6.720 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1 - Density (g/cm3) = 0.95835 - Volume (L) = 1.04285 - Activity of water = 1.000 - Ionic strength = 7.610e-007 - Mass of water (kg) = 9.994e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 1.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.08 - Iterations = 23 - Total H = 1.109467e+002 - Total O = 5.547337e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 7.616e-007 7.607e-007 -6.118 -6.119 -0.001 -5.96 - H+ 7.604e-007 7.594e-007 -6.119 -6.120 -0.001 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.80 -H(0) 1.629e-029 - H2 8.146e-030 8.146e-030 -29.089 -29.089 0.000 28.57 -O(0) 2.746e-015 - O2 1.373e-015 1.373e-015 -14.862 -14.862 0.000 33.90 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 1 atm) - - H2(g) -25.99 -29.09 -3.10 H2 - H2O(g) -0.00 -0.00 0.00 H2O Pressure 1.0 atm, phi 0.991. - O2(g) -11.75 -14.86 -3.11 O2 - - -Reaction step 2. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 23.30 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.23e+000 liters/mole - P * Vm / RT: 0.93389 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.35 2.216e+001 0.939 0.000e+000 7.749e-001 7.749e-001 -H2O(g) 0.06 1.138e+000 0.877 3.285e-002 3.980e-002 6.953e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 2.253e-001 2.251e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.536 Charge balance - pe = 9.310 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 365 - Density (g/cm3) = 0.96456 - Volume (L) = 1.05771 - Activity of water = 0.996 - Ionic strength = 2.980e-004 - Mass of water (kg) = 9.993e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 2.253e-001 - Temperature (deg C) = 100.00 - Pressure (atm) = 23.30 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 - Total H = 1.109328e+002 - Total O = 5.591664e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 2.980e-004 2.914e-004 -3.526 -3.536 -0.010 0.00 - OH- 2.059e-009 2.011e-009 -8.686 -8.697 -0.010 -6.02 - H2O 5.551e+001 9.962e-001 1.744 -0.002 0.000 18.78 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -87.927 -87.927 0.000 32.22 -C(4) 2.253e-001 - CO2 2.250e-001 2.250e-001 -0.648 -0.648 0.000 21.03 - HCO3- 2.980e-004 2.912e-004 -3.526 -3.536 -0.010 24.63 - CO3-2 7.857e-011 7.164e-011 -10.105 -10.145 -0.040 -8.82 -H(0) 1.556e-029 - H2 7.780e-030 7.781e-030 -29.109 -29.109 0.000 28.56 -O(0) 2.872e-015 - O2 1.436e-015 1.436e-015 -14.843 -14.843 0.000 33.82 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 23 atm) - - CH4(g) -84.88 -87.93 -3.04 CH4 - CO2(g) 1.30 -0.65 -1.95 CO2 Pressure 22.2 atm, phi 0.939. - H2(g) -26.01 -29.11 -3.10 H2 - H2O(g) -0.00 -0.00 -0.00 H2O Pressure 1.1 atm, phi 0.877. - O2(g) -11.72 -14.84 -3.13 O2 - - -Reaction step 3. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 44.13 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 6.09e-001 liters/mole - P * Vm / RT: 0.87714 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.63 4.284e+001 0.888 7.749e-001 1.595e+000 8.200e-001 -H2O(g) 0.11 1.293e+000 0.779 3.980e-002 4.815e-002 8.344e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 4.055e-001 4.052e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.406 Charge balance - pe = 1.982 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 492 - Density (g/cm3) = 0.96949 - Volume (L) = 1.06944 - Activity of water = 0.993 - Ionic strength = 4.029e-004 - Mass of water (kg) = 9.991e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 4.055e-001 - Temperature (deg C) = 100.00 - Pressure (atm) = 44.13 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 - Total H = 1.109161e+002 - Total O = 5.626837e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 4.029e-004 3.925e-004 -3.395 -3.406 -0.011 0.00 - OH- 1.555e-009 1.514e-009 -8.808 -8.820 -0.012 -6.11 - H2O 5.551e+001 9.931e-001 1.744 -0.003 0.000 18.76 -C(-4) 9.398e-029 - CH4 9.398e-029 9.399e-029 -28.027 -28.027 0.000 32.22 -C(4) 4.055e-001 - CO2 4.051e-001 4.051e-001 -0.392 -0.392 0.000 21.38 - HCO3- 4.029e-004 3.923e-004 -3.395 -3.406 -0.012 24.70 - CO3-2 8.150e-011 7.325e-011 -10.089 -10.135 -0.046 -8.56 -H(0) 1.252e-014 - H2 6.258e-015 6.259e-015 -14.204 -14.204 0.000 28.55 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -44.672 -44.672 0.000 33.76 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 44 atm) - - CH4(g) -25.00 -28.03 -3.02 CH4 - CO2(g) 1.55 -0.39 -1.94 CO2 Pressure 42.8 atm, phi 0.888. - H2(g) -11.10 -14.20 -3.10 H2 - H2O(g) 0.00 -0.00 -0.01 H2O Pressure 1.3 atm, phi 0.779. - O2(g) -41.53 -44.67 -3.14 O2 - - -Reaction step 4. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 63.41 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 3.98e-001 liters/mole - P * Vm / RT: 0.82509 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.79 6.194e+001 0.843 1.595e+000 2.452e+000 8.568e-001 -H2O(g) 0.17 1.465e+000 0.694 4.815e-002 5.800e-002 9.850e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.489e-001 5.483e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.339 Charge balance - pe = 1.909 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 576 - Density (g/cm3) = 0.97342 - Volume (L) = 1.07863 - Activity of water = 0.991 - Ionic strength = 4.715e-004 - Mass of water (kg) = 9.989e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 5.489e-001 - Temperature (deg C) = 100.00 - Pressure (atm) = 63.41 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.108964e+002 - Total O = 5.654487e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 4.715e-004 4.585e-004 -3.327 -3.339 -0.012 0.00 - OH- 1.352e-009 1.313e-009 -8.869 -8.882 -0.013 -6.19 - H2O 5.551e+001 9.907e-001 1.744 -0.004 0.000 18.74 -C(-4) 1.669e-027 - CH4 1.669e-027 1.669e-027 -26.778 -26.778 0.000 32.22 -C(4) 5.489e-001 - CO2 5.484e-001 5.485e-001 -0.261 -0.261 0.000 21.69 - HCO3- 4.715e-004 4.582e-004 -3.327 -3.339 -0.012 24.76 - CO3-2 8.387e-011 7.477e-011 -10.076 -10.126 -0.050 -8.33 -H(0) 2.354e-014 - H2 1.177e-014 1.177e-014 -13.929 -13.929 0.000 28.54 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -45.238 -45.238 0.000 33.69 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 63 atm) - - CH4(g) -23.77 -26.78 -3.01 CH4 - CO2(g) 1.67 -0.26 -1.94 CO2 Pressure 61.9 atm, phi 0.843. - H2(g) -10.83 -13.93 -3.10 H2 - H2O(g) 0.01 -0.00 -0.01 H2O Pressure 1.5 atm, phi 0.694. - O2(g) -42.09 -45.24 -3.15 O2 - - -Reaction step 5. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 81.19 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 2.94e-001 liters/mole - P * Vm / RT: 0.77826 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.90 7.954e+001 0.804 2.452e+000 3.338e+000 8.859e-001 -H2O(g) 0.22 1.655e+000 0.620 5.800e-002 6.944e-002 1.144e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 6.632e-001 6.624e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.296 Charge balance - pe = 1.857 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 636 - Density (g/cm3) = 0.97657 - Volume (L) = 1.08581 - Activity of water = 0.989 - Ionic strength = 5.210e-004 - Mass of water (kg) = 9.987e-001 - Total alkalinity (eq/kg) = 1.218e-009 - Total CO2 (mol/kg) = 6.632e-001 - Temperature (deg C) = 100.00 - Pressure (atm) = 81.19 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 - Total H = 1.108736e+002 - Total O = 5.676155e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 5.210e-004 5.060e-004 -3.283 -3.296 -0.013 0.00 - OH- 1.243e-009 1.205e-009 -8.906 -8.919 -0.013 -6.27 - H2O 5.551e+001 9.887e-001 1.744 -0.005 0.000 18.72 -C(-4) 1.121e-026 - CH4 1.121e-026 1.121e-026 -25.950 -25.950 0.000 32.22 -C(4) 6.632e-001 - CO2 6.627e-001 6.628e-001 -0.179 -0.179 0.000 21.98 - HCO3- 5.210e-004 5.056e-004 -3.283 -3.296 -0.013 24.81 - CO3-2 8.593e-011 7.619e-011 -10.066 -10.118 -0.052 -8.12 -H(0) 3.576e-014 - H2 1.788e-014 1.788e-014 -13.748 -13.748 0.000 28.53 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -45.616 -45.616 0.000 33.64 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 81 atm) - - CH4(g) -22.96 -25.95 -2.99 CH4 - CO2(g) 1.75 -0.18 -1.93 CO2 Pressure 79.5 atm, phi 0.804. - H2(g) -10.65 -13.75 -3.10 H2 - H2O(g) 0.01 -0.00 -0.02 H2O Pressure 1.7 atm, phi 0.620. - O2(g) -42.46 -45.62 -3.16 O2 - - -Reaction step 6. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 97.67 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 2.31e-001 liters/mole - P * Vm / RT: 0.73690 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.98 9.580e+001 0.770 3.338e+000 4.246e+000 9.083e-001 -H2O(g) 0.27 1.862e+000 0.556 6.944e-002 8.254e-002 1.310e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 7.553e-001 7.541e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.266 Charge balance - pe = 2.060 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 681 - Density (g/cm3) = 0.97912 - Volume (L) = 1.09145 - Activity of water = 0.987 - Ionic strength = 5.587e-004 - Mass of water (kg) = 9.985e-001 - Total alkalinity (eq/kg) = 1.218e-009 - Total CO2 (mol/kg) = 7.553e-001 - Temperature (deg C) = 100.00 - Pressure (atm) = 97.67 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 - Total H = 1.108474e+002 - Total O = 5.693194e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 5.587e-004 5.420e-004 -3.253 -3.266 -0.013 0.00 - OH- 1.175e-009 1.139e-009 -8.930 -8.944 -0.014 -6.33 - H2O 5.551e+001 9.872e-001 1.744 -0.006 0.000 18.71 -C(-4) 5.146e-028 - CH4 5.146e-028 5.147e-028 -27.288 -27.288 0.000 32.22 -C(4) 7.553e-001 - CO2 7.547e-001 7.548e-001 -0.122 -0.122 0.000 22.25 - HCO3- 5.587e-004 5.416e-004 -3.253 -3.266 -0.013 24.86 - CO3-2 8.777e-011 7.751e-011 -10.057 -10.111 -0.054 -7.93 -H(0) 1.586e-014 - H2 7.932e-015 7.933e-015 -14.101 -14.101 0.000 28.52 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -44.924 -44.924 0.000 33.58 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 98 atm) - - CH4(g) -24.31 -27.29 -2.98 CH4 - CO2(g) 1.80 -0.12 -1.92 CO2 Pressure 95.8 atm, phi 0.770. - H2(g) -11.00 -14.10 -3.10 H2 - H2O(g) 0.02 -0.01 -0.02 H2O Pressure 1.9 atm, phi 0.556. - O2(g) -41.76 -44.92 -3.17 O2 - - -Reaction step 7. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 113.09 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.90e-001 liters/mole - P * Vm / RT: 0.70109 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.05 1.110e+002 0.740 4.246e+000 5.171e+000 9.249e-001 -H2O(g) 0.32 2.089e+000 0.499 8.254e-002 9.733e-002 1.479e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 8.307e-001 8.292e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.244 Charge balance - pe = 2.015 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 717 - Density (g/cm3) = 0.98123 - Volume (L) = 1.09595 - Activity of water = 0.986 - Ionic strength = 5.885e-004 - Mass of water (kg) = 9.982e-001 - Total alkalinity (eq/kg) = 1.219e-009 - Total CO2 (mol/kg) = 8.307e-001 - Temperature (deg C) = 100.00 - Pressure (atm) = 113.09 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 - Total H = 1.108178e+002 - Total O = 5.706733e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 5.885e-004 5.706e-004 -3.230 -3.244 -0.013 0.00 - OH- 1.130e-009 1.094e-009 -8.947 -8.961 -0.014 -6.40 - H2O 5.551e+001 9.859e-001 1.744 -0.006 0.000 18.70 -C(-4) 1.918e-027 - CH4 1.918e-027 1.918e-027 -26.717 -26.717 0.000 32.22 -C(4) 8.307e-001 - CO2 8.301e-001 8.302e-001 -0.081 -0.081 0.000 22.49 - HCO3- 5.885e-004 5.701e-004 -3.230 -3.244 -0.014 24.90 - CO3-2 8.945e-011 7.876e-011 -10.048 -10.104 -0.055 -7.75 -H(0) 2.132e-014 - H2 1.066e-014 1.066e-014 -13.972 -13.972 0.000 28.52 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -45.193 -45.193 0.000 33.54 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 113 atm) - - CH4(g) -23.75 -26.72 -2.96 CH4 - CO2(g) 1.84 -0.08 -1.92 CO2 Pressure 111.0 atm, phi 0.740. - H2(g) -10.87 -13.97 -3.10 H2 - H2O(g) 0.02 -0.01 -0.02 H2O Pressure 2.1 atm, phi 0.499. - O2(g) -42.02 -45.19 -3.17 O2 - - -Reaction step 8. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 127.80 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.61e-001 liters/mole - P * Vm / RT: 0.67082 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.10 1.255e+002 0.713 5.171e+000 6.108e+000 9.370e-001 -H2O(g) 0.37 2.338e+000 0.450 9.733e-002 1.138e-001 1.649e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 8.940e-001 8.922e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.226 Charge balance - pe = 1.887 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 747 - Density (g/cm3) = 0.98304 - Volume (L) = 1.09959 - Activity of water = 0.985 - Ionic strength = 6.132e-004 - Mass of water (kg) = 9.979e-001 - Total alkalinity (eq/kg) = 1.220e-009 - Total CO2 (mol/kg) = 8.940e-001 - Temperature (deg C) = 100.00 - Pressure (atm) = 127.80 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 - Total H = 1.107848e+002 - Total O = 5.717674e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 6.132e-004 5.942e-004 -3.212 -3.226 -0.014 0.00 - OH- 1.098e-009 1.062e-009 -8.959 -8.974 -0.014 -6.46 - H2O 5.551e+001 9.848e-001 1.744 -0.007 0.000 18.68 -C(-4) 2.979e-026 - CH4 2.979e-026 2.979e-026 -25.526 -25.526 0.000 32.22 -C(4) 8.940e-001 - CO2 8.934e-001 8.935e-001 -0.049 -0.049 0.000 22.72 - HCO3- 6.132e-004 5.936e-004 -3.212 -3.226 -0.014 24.94 - CO3-2 9.104e-011 7.996e-011 -10.041 -10.097 -0.056 -7.59 -H(0) 4.120e-014 - H2 2.060e-014 2.060e-014 -13.686 -13.686 0.000 28.51 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -45.777 -45.777 0.000 33.49 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 128 atm) - - CH4(g) -22.58 -25.53 -2.95 CH4 - CO2(g) 1.86 -0.05 -1.91 CO2 Pressure 125.5 atm, phi 0.713. - H2(g) -10.59 -13.69 -3.10 H2 - H2O(g) 0.02 -0.01 -0.03 H2O Pressure 2.3 atm, phi 0.450. - O2(g) -42.60 -45.78 -3.18 O2 - - -Reaction step 9. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 142.14 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.39e-001 liters/mole - P * Vm / RT: 0.64603 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.14 1.395e+002 0.688 6.108e+000 7.053e+000 9.456e-001 -H2O(g) 0.42 2.611e+000 0.406 1.138e-001 1.320e-001 1.818e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 9.488e-001 9.465e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.212 Charge balance - pe = 1.838 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 773 - Density (g/cm3) = 0.98462 - Volume (L) = 1.10262 - Activity of water = 0.984 - Ionic strength = 6.344e-004 - Mass of water (kg) = 9.976e-001 - Total alkalinity (eq/kg) = 1.220e-009 - Total CO2 (mol/kg) = 9.488e-001 - Temperature (deg C) = 100.00 - Pressure (atm) = 142.14 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 - Total H = 1.107484e+002 - Total O = 5.726730e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 6.344e-004 6.144e-004 -3.198 -3.212 -0.014 0.00 - OH- 1.074e-009 1.039e-009 -8.969 -8.983 -0.015 -6.51 - H2O 5.551e+001 9.839e-001 1.744 -0.007 0.000 18.67 -C(-4) 9.902e-026 - CH4 9.902e-026 9.903e-026 -25.004 -25.004 0.000 32.22 -C(4) 9.488e-001 - CO2 9.482e-001 9.483e-001 -0.023 -0.023 0.000 22.94 - HCO3- 6.344e-004 6.139e-004 -3.198 -3.212 -0.014 24.99 - CO3-2 9.257e-011 8.114e-011 -10.034 -10.091 -0.057 -7.43 -H(0) 5.434e-014 - H2 2.717e-014 2.717e-014 -13.566 -13.566 0.000 28.50 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -46.029 -46.029 0.000 33.45 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 142 atm) - - CH4(g) -22.07 -25.00 -2.94 CH4 - CO2(g) 1.88 -0.02 -1.91 CO2 Pressure 139.5 atm, phi 0.688. - H2(g) -10.47 -13.57 -3.10 H2 - H2O(g) 0.03 -0.01 -0.03 H2O Pressure 2.6 atm, phi 0.406. - O2(g) -42.84 -46.03 -3.19 O2 - - -Reaction step 10. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 156.52 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.23e-001 liters/mole - P * Vm / RT: 0.62666 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.19 1.536e+002 0.665 7.053e+000 8.005e+000 9.515e-001 -H2O(g) 0.46 2.913e+000 0.367 1.320e-001 1.518e-001 1.983e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 9.978e-001 9.951e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.199 Charge balance - pe = 1.906 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 796 - Density (g/cm3) = 0.98607 - Volume (L) = 1.10522 - Activity of water = 0.983 - Ionic strength = 6.534e-004 - Mass of water (kg) = 9.973e-001 - Total alkalinity (eq/kg) = 1.221e-009 - Total CO2 (mol/kg) = 9.978e-001 - Temperature (deg C) = 100.00 - Pressure (atm) = 156.52 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 - Total H = 1.107088e+002 - Total O = 5.734457e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 6.534e-004 6.326e-004 -3.185 -3.199 -0.014 0.00 - OH- 1.056e-009 1.020e-009 -8.977 -8.991 -0.015 -6.57 - H2O 5.551e+001 9.830e-001 1.744 -0.007 0.000 18.66 -C(-4) 3.722e-026 - CH4 3.722e-026 3.722e-026 -25.429 -25.429 0.000 32.22 -C(4) 9.978e-001 - CO2 9.972e-001 9.973e-001 -0.001 -0.001 0.000 23.16 - HCO3- 6.534e-004 6.320e-004 -3.185 -3.199 -0.014 25.03 - CO3-2 9.409e-011 8.234e-011 -10.026 -10.084 -0.058 -7.28 -H(0) 4.165e-014 - H2 2.083e-014 2.083e-014 -13.681 -13.681 0.000 28.50 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -45.810 -45.810 0.000 33.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 157 atm) - - CH4(g) -22.50 -25.43 -2.92 CH4 - CO2(g) 1.90 -0.00 -1.90 CO2 Pressure 153.6 atm, phi 0.665. - H2(g) -10.58 -13.68 -3.10 H2 - H2O(g) 0.03 -0.01 -0.04 H2O Pressure 2.9 atm, phi 0.367. - O2(g) -42.61 -45.81 -3.20 O2 - - -Reaction step 11. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 171.35 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.09e-001 liters/mole - P * Vm / RT: 0.61268 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.23 1.681e+002 0.644 8.005e+000 8.960e+000 9.551e-001 -H2O(g) 0.51 3.250e+000 0.331 1.518e-001 1.732e-001 2.140e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.043e+000 1.040e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.187 Charge balance - pe = 1.818 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 817 - Density (g/cm3) = 0.98743 - Volume (L) = 1.10753 - Activity of water = 0.982 - Ionic strength = 6.712e-004 - Mass of water (kg) = 9.969e-001 - Total alkalinity (eq/kg) = 1.222e-009 - Total CO2 (mol/kg) = 1.043e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 171.35 - Electrical balance (eq) = -1.218e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.106660e+002 - Total O = 5.741290e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 6.712e-004 6.495e-004 -3.173 -3.187 -0.014 0.00 - OH- 1.041e-009 1.005e-009 -8.983 -8.998 -0.015 -6.63 - H2O 5.551e+001 9.823e-001 1.744 -0.008 0.000 18.64 -C(-4) 2.372e-025 - CH4 2.372e-025 2.372e-025 -24.625 -24.625 0.000 32.22 -C(4) 1.043e+000 - CO2 1.043e+000 1.043e+000 0.018 0.018 0.000 23.39 - HCO3- 6.712e-004 6.489e-004 -3.173 -3.188 -0.015 25.07 - CO3-2 9.566e-011 8.358e-011 -10.019 -10.078 -0.059 -7.12 -H(0) 6.487e-014 - H2 3.243e-014 3.244e-014 -13.489 -13.489 0.000 28.49 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -46.206 -46.206 0.000 33.36 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 171 atm) - - CH4(g) -21.71 -24.62 -2.91 CH4 - CO2(g) 1.92 0.02 -1.90 CO2 Pressure 168.1 atm, phi 0.644. - H2(g) -10.39 -13.49 -3.10 H2 - H2O(g) 0.03 -0.01 -0.04 H2O Pressure 3.2 atm, phi 0.331. - O2(g) -43.00 -46.21 -3.20 O2 - - -Reaction step 12. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 187.08 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 9.89e-002 liters/mole - P * Vm / RT: 0.60411 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.26 1.835e+002 0.623 8.960e+000 9.917e+000 9.571e-001 -H2O(g) 0.56 3.628e+000 0.300 1.732e-001 1.961e-001 2.288e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.087e+000 1.083e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.177 Charge balance - pe = 2.005 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 838 - Density (g/cm3) = 0.98876 - Volume (L) = 1.10966 - Activity of water = 0.982 - Ionic strength = 6.884e-004 - Mass of water (kg) = 9.965e-001 - Total alkalinity (eq/kg) = 1.222e-009 - Total CO2 (mol/kg) = 1.087e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 187.08 - Electrical balance (eq) = -1.218e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 - Total H = 1.106202e+002 - Total O = 5.747576e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 6.884e-004 6.659e-004 -3.162 -3.177 -0.014 0.00 - OH- 1.028e-009 9.930e-010 -8.988 -9.003 -0.015 -6.69 - H2O 5.551e+001 9.815e-001 1.744 -0.008 0.000 18.63 -C(-4) 9.500e-027 - CH4 9.500e-027 9.501e-027 -26.022 -26.022 0.000 32.22 -C(4) 1.087e+000 - CO2 1.086e+000 1.086e+000 0.036 0.036 0.000 23.63 - HCO3- 6.884e-004 6.653e-004 -3.162 -3.177 -0.015 25.11 - CO3-2 9.733e-011 8.491e-011 -10.012 -10.071 -0.059 -6.95 -H(0) 2.845e-014 - H2 1.423e-014 1.423e-014 -13.847 -13.847 0.000 28.48 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -45.503 -45.503 0.000 33.31 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 187 atm) - - CH4(g) -23.12 -26.02 -2.90 CH4 - CO2(g) 1.93 0.04 -1.89 CO2 Pressure 183.5 atm, phi 0.623. - H2(g) -10.75 -13.85 -3.10 H2 - H2O(g) 0.04 -0.01 -0.04 H2O Pressure 3.6 atm, phi 0.300. - O2(g) -42.29 -45.50 -3.21 O2 - - -Reaction step 13. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 204.19 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 9.01e-002 liters/mole - P * Vm / RT: 0.60102 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.30 2.001e+002 0.602 9.917e+000 1.087e+001 9.578e-001 -H2O(g) 0.61 4.055e+000 0.271 1.961e-001 2.203e-001 2.422e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.130e+000 1.125e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.166 Charge balance - pe = 1.964 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 859 - Density (g/cm3) = 0.99010 - Volume (L) = 1.11168 - Activity of water = 0.981 - Ionic strength = 7.056e-004 - Mass of water (kg) = 9.960e-001 - Total alkalinity (eq/kg) = 1.224e-009 - Total CO2 (mol/kg) = 1.130e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 204.19 - Electrical balance (eq) = -1.219e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.105718e+002 - Total O = 5.753594e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.056e-004 6.824e-004 -3.151 -3.166 -0.015 0.00 - OH- 1.018e-009 9.825e-010 -8.992 -9.008 -0.015 -6.76 - H2O 5.551e+001 9.808e-001 1.744 -0.008 0.000 18.61 -C(-4) 2.496e-026 - CH4 2.496e-026 2.497e-026 -25.603 -25.603 0.000 32.22 -C(4) 1.130e+000 - CO2 1.129e+000 1.129e+000 0.053 0.053 0.000 23.88 - HCO3- 7.056e-004 6.817e-004 -3.151 -3.166 -0.015 25.16 - CO3-2 9.914e-011 8.636e-011 -10.004 -10.064 -0.060 -6.77 -H(0) 3.551e-014 - H2 1.776e-014 1.776e-014 -13.751 -13.751 0.000 28.48 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -45.709 -45.709 0.000 33.26 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 204 atm) - - CH4(g) -22.72 -25.60 -2.88 CH4 - CO2(g) 1.94 0.05 -1.89 CO2 Pressure 200.1 atm, phi 0.602. - H2(g) -10.65 -13.75 -3.10 H2 - H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.1 atm, phi 0.271. - O2(g) -42.49 -45.71 -3.22 O2 - - -Reaction step 14. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 223.21 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 8.28e-002 liters/mole - P * Vm / RT: 0.60354 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.34 2.187e+002 0.582 1.087e+001 1.183e+001 9.574e-001 -H2O(g) 0.66 4.541e+000 0.244 2.203e-001 2.457e-001 2.540e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.173e+000 1.168e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.155 Charge balance - pe = 1.953 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 880 - Density (g/cm3) = 0.99148 - Volume (L) = 1.11367 - Activity of water = 0.980 - Ionic strength = 7.234e-004 - Mass of water (kg) = 9.956e-001 - Total alkalinity (eq/kg) = 1.231e-009 - Total CO2 (mol/kg) = 1.173e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 223.21 - Electrical balance (eq) = -1.225e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.105210e+002 - Total O = 5.759571e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.234e-004 6.994e-004 -3.141 -3.155 -0.015 0.00 - OH- 1.009e-009 9.735e-010 -8.996 -9.012 -0.015 -6.83 - H2O 5.551e+001 9.800e-001 1.744 -0.009 0.000 18.60 -C(-4) 3.727e-026 - CH4 3.727e-026 3.728e-026 -25.429 -25.429 0.000 32.22 -C(4) 1.173e+000 - CO2 1.172e+000 1.172e+000 0.069 0.069 0.000 24.16 - HCO3- 7.234e-004 6.986e-004 -3.141 -3.156 -0.015 25.21 - CO3-2 1.012e-010 8.800e-011 -9.995 -10.056 -0.061 -6.57 -H(0) 3.844e-014 - H2 1.922e-014 1.922e-014 -13.716 -13.716 0.000 28.47 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -45.793 -45.793 0.000 33.21 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 223 atm) - - CH4(g) -22.56 -25.43 -2.87 CH4 - CO2(g) 1.95 0.07 -1.88 CO2 Pressure 218.7 atm, phi 0.582. - H2(g) -10.62 -13.72 -3.10 H2 - H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.5 atm, phi 0.244. - O2(g) -42.56 -45.79 -3.23 O2 - - -Reaction step 15. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 244.71 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 7.66e-002 liters/mole - P * Vm / RT: 0.61189 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.38 2.396e+002 0.562 1.183e+001 1.279e+001 9.562e-001 -H2O(g) 0.71 5.098e+000 0.220 2.457e-001 2.721e-001 2.636e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.217e+000 1.211e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.144 Charge balance - pe = 1.922 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 903 - Density (g/cm3) = 0.99292 - Volume (L) = 1.11568 - Activity of water = 0.979 - Ionic strength = 7.423e-004 - Mass of water (kg) = 9.951e-001 - Total alkalinity (eq/kg) = 1.232e-009 - Total CO2 (mol/kg) = 1.217e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 244.71 - Electrical balance (eq) = -1.226e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 - Total H = 1.104682e+002 - Total O = 5.765697e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.423e-004 7.174e-004 -3.129 -3.144 -0.015 0.00 - OH- 1.001e-009 9.659e-010 -8.999 -9.015 -0.016 -6.91 - H2O 5.551e+001 9.793e-001 1.744 -0.009 0.000 18.58 -C(-4) 8.224e-026 - CH4 8.224e-026 8.225e-026 -25.085 -25.085 0.000 32.22 -C(4) 1.217e+000 - CO2 1.217e+000 1.217e+000 0.085 0.085 0.000 24.47 - HCO3- 7.423e-004 7.166e-004 -3.129 -3.145 -0.015 25.26 - CO3-2 1.035e-010 8.986e-011 -9.985 -10.046 -0.061 -6.36 -H(0) 4.582e-014 - H2 2.291e-014 2.291e-014 -13.640 -13.640 0.000 28.46 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -45.962 -45.962 0.000 33.14 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 245 atm) - - CH4(g) -22.24 -25.08 -2.85 CH4 - CO2(g) 1.96 0.09 -1.87 CO2 Pressure 239.6 atm, phi 0.562. - H2(g) -10.54 -13.64 -3.10 H2 - H2O(g) 0.05 -0.01 -0.06 H2O Pressure 5.1 atm, phi 0.220. - O2(g) -42.72 -45.96 -3.24 O2 - - -Reaction step 16. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 269.32 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 7.12e-002 liters/mole - P * Vm / RT: 0.62636 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.42 2.636e+002 0.543 1.279e+001 1.374e+001 9.543e-001 -H2O(g) 0.76 5.738e+000 0.198 2.721e-001 2.992e-001 2.708e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.264e+000 1.257e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.133 Charge balance - pe = 2.034 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 928 - Density (g/cm3) = 0.99446 - Volume (L) = 1.11774 - Activity of water = 0.978 - Ionic strength = 7.627e-004 - Mass of water (kg) = 9.946e-001 - Total alkalinity (eq/kg) = 1.233e-009 - Total CO2 (mol/kg) = 1.264e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 269.32 - Electrical balance (eq) = -1.226e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 42 - Total H = 1.104141e+002 - Total O = 5.772131e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.627e-004 7.368e-004 -3.118 -3.133 -0.015 0.00 - OH- 9.952e-010 9.598e-010 -9.002 -9.018 -0.016 -7.00 - H2O 5.551e+001 9.785e-001 1.744 -0.009 0.000 18.56 -C(-4) 1.298e-026 - CH4 1.298e-026 1.298e-026 -25.887 -25.887 0.000 32.22 -C(4) 1.264e+000 - CO2 1.263e+000 1.263e+000 0.101 0.102 0.000 24.82 - HCO3- 7.627e-004 7.360e-004 -3.118 -3.133 -0.015 25.33 - CO3-2 1.061e-010 9.203e-011 -9.974 -10.036 -0.062 -6.11 -H(0) 2.818e-014 - H2 1.409e-014 1.409e-014 -13.851 -13.851 0.000 28.45 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -45.559 -45.559 0.000 33.07 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 269 atm) - - CH4(g) -23.06 -25.89 -2.83 CH4 - CO2(g) 1.97 0.10 -1.87 CO2 Pressure 263.6 atm, phi 0.543. - H2(g) -10.75 -13.85 -3.10 H2 - H2O(g) 0.06 -0.01 -0.07 H2O Pressure 5.7 atm, phi 0.198. - O2(g) -42.30 -45.56 -3.26 O2 - - -Reaction step 17. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 297.77 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 6.66e-002 liters/mole - P * Vm / RT: 0.64737 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.46 2.913e+002 0.524 1.374e+001 1.469e+001 9.519e-001 -H2O(g) 0.81 6.476e+000 0.179 2.992e-001 3.267e-001 2.751e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.313e+000 1.305e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.120 Charge balance - pe = 2.103 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 955 - Density (g/cm3) = 0.99611 - Volume (L) = 1.11989 - Activity of water = 0.978 - Ionic strength = 7.850e-004 - Mass of water (kg) = 9.941e-001 - Total alkalinity (eq/kg) = 1.234e-009 - Total CO2 (mol/kg) = 1.313e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 297.77 - Electrical balance (eq) = -1.227e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 75 - Total H = 1.103591e+002 - Total O = 5.778999e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.850e-004 7.580e-004 -3.105 -3.120 -0.015 0.00 - OH- 9.909e-010 9.552e-010 -9.004 -9.020 -0.016 -7.10 - H2O 5.551e+001 9.777e-001 1.744 -0.010 0.000 18.54 -C(-4) 4.623e-027 - CH4 4.623e-027 4.624e-027 -26.335 -26.335 0.000 32.22 -C(4) 1.313e+000 - CO2 1.312e+000 1.312e+000 0.118 0.118 0.000 25.21 - HCO3- 7.850e-004 7.572e-004 -3.105 -3.121 -0.016 25.40 - CO3-2 1.092e-010 9.456e-011 -9.962 -10.024 -0.063 -5.83 -H(0) 2.119e-014 - H2 1.060e-014 1.060e-014 -13.975 -13.975 0.000 28.44 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -45.333 -45.333 0.000 33.00 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 298 atm) - - CH4(g) -23.53 -26.34 -2.81 CH4 - CO2(g) 1.98 0.12 -1.86 CO2 Pressure 291.3 atm, phi 0.524. - H2(g) -10.87 -13.97 -3.10 H2 - H2O(g) 0.06 -0.01 -0.07 H2O Pressure 6.5 atm, phi 0.179. - O2(g) -42.06 -45.33 -3.27 O2 - - -Reaction step 18. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 330.87 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 6.25e-002 liters/mole - P * Vm / RT: 0.67541 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.51 3.235e+002 0.507 1.469e+001 1.564e+001 9.492e-001 -H2O(g) 0.86 7.327e+000 0.161 3.267e-001 3.543e-001 2.760e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.365e+000 1.356e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.107 Charge balance - pe = 10.664 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 984 - Density (g/cm3) = 0.99788 - Volume (L) = 1.12213 - Activity of water = 0.977 - Ionic strength = 8.098e-004 - Mass of water (kg) = 9.936e-001 - Total alkalinity (eq/kg) = 1.235e-009 - Total CO2 (mol/kg) = 1.365e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 330.87 - Electrical balance (eq) = -1.227e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 95 - Total H = 1.103039e+002 - Total O = 5.786398e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.098e-004 7.816e-004 -3.092 -3.107 -0.015 0.00 - OH- 9.885e-010 9.524e-010 -9.005 -9.021 -0.016 -7.22 - H2O 5.551e+001 9.768e-001 1.744 -0.010 0.000 18.51 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -94.720 -94.720 0.000 32.22 -C(4) 1.365e+000 - CO2 1.364e+000 1.364e+000 0.135 0.135 0.000 25.66 - HCO3- 8.098e-004 7.807e-004 -3.092 -3.108 -0.016 25.48 - CO3-2 1.129e-010 9.755e-011 -9.947 -10.011 -0.063 -5.51 -H(0) 1.647e-031 - H2 8.236e-032 8.237e-032 -31.084 -31.084 0.000 28.43 -O(0) 1.451e-011 - O2 7.256e-012 7.257e-012 -11.139 -11.139 0.000 32.91 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 331 atm) - - CH4(g) -91.94 -94.72 -2.78 CH4 - CO2(g) 1.98 0.13 -1.85 CO2 Pressure 323.5 atm, phi 0.507. - H2(g) -27.98 -31.08 -3.10 H2 - H2O(g) 0.07 -0.01 -0.08 H2O Pressure 7.3 atm, phi 0.161. - O2(g) -7.85 -11.14 -3.29 O2 - - -Reaction step 19. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 369.58 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 5.89e-002 liters/mole - P * Vm / RT: 0.71115 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.56 3.613e+002 0.490 1.564e+001 1.659e+001 9.464e-001 -H2O(g) 0.92 8.310e+000 0.145 3.543e-001 3.816e-001 2.732e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.419e+000 1.410e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.093 Charge balance - pe = 10.678 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1018 - Density (g/cm3) = 0.99979 - Volume (L) = 1.12448 - Activity of water = 0.976 - Ionic strength = 8.376e-004 - Mass of water (kg) = 9.931e-001 - Total alkalinity (eq/kg) = 1.235e-009 - Total CO2 (mol/kg) = 1.419e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 369.58 - Electrical balance (eq) = -1.227e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 87 - Total H = 1.102492e+002 - Total O = 5.794382e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.376e-004 8.081e-004 -3.077 -3.093 -0.016 0.00 - OH- 9.885e-010 9.519e-010 -9.005 -9.021 -0.016 -7.35 - H2O 5.551e+001 9.759e-001 1.744 -0.011 0.000 18.48 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -94.720 -94.720 0.000 32.22 -C(4) 1.419e+000 - CO2 1.419e+000 1.419e+000 0.152 0.152 0.000 26.18 - HCO3- 8.376e-004 8.071e-004 -3.077 -3.093 -0.016 25.58 - CO3-2 1.173e-010 1.011e-010 -9.931 -9.995 -0.064 -5.14 -H(0) 1.592e-031 - H2 7.962e-032 7.964e-032 -31.099 -31.099 0.000 28.41 -O(0) 1.451e-011 - O2 7.254e-012 7.255e-012 -11.139 -11.139 0.000 32.80 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 370 atm) - - CH4(g) -91.97 -94.72 -2.75 CH4 - CO2(g) 1.99 0.15 -1.84 CO2 Pressure 361.3 atm, phi 0.490. - H2(g) -28.00 -31.10 -3.10 H2 - H2O(g) 0.08 -0.01 -0.09 H2O Pressure 8.3 atm, phi 0.145. - O2(g) -7.83 -11.14 -3.31 O2 - - -Reaction step 20. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 415.02 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 5.57e-002 liters/mole - P * Vm / RT: 0.75540 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.61 4.056e+002 0.476 1.659e+001 1.753e+001 9.439e-001 -H2O(g) 0.98 9.442e+000 0.131 3.816e-001 4.082e-001 2.662e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.477e+000 1.466e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.077 Charge balance - pe = 10.693 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1056 - Density (g/cm3) = 1.00185 - Volume (L) = 1.12690 - Activity of water = 0.975 - Ionic strength = 8.691e-004 - Mass of water (kg) = 9.926e-001 - Total alkalinity (eq/kg) = 1.236e-009 - Total CO2 (mol/kg) = 1.477e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 415.02 - Electrical balance (eq) = -1.227e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 95 - Total H = 1.101960e+002 - Total O = 5.802948e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.691e-004 8.381e-004 -3.061 -3.077 -0.016 0.00 - OH- 9.914e-010 9.542e-010 -9.004 -9.020 -0.017 -7.50 - H2O 5.551e+001 9.749e-001 1.744 -0.011 0.000 18.44 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -94.722 -94.722 0.000 32.22 -C(4) 1.477e+000 - CO2 1.476e+000 1.476e+000 0.169 0.169 0.000 26.77 - HCO3- 8.691e-004 8.371e-004 -3.061 -3.077 -0.016 25.68 - CO3-2 1.225e-010 1.054e-010 -9.912 -9.977 -0.065 -4.72 -H(0) 1.530e-031 - H2 7.652e-032 7.654e-032 -31.116 -31.116 0.000 28.39 -O(0) 1.451e-011 - O2 7.255e-012 7.257e-012 -11.139 -11.139 0.000 32.69 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 415 atm) - - CH4(g) -92.01 -94.72 -2.71 CH4 - CO2(g) 1.99 0.17 -1.82 CO2 Pressure 405.6 atm, phi 0.476. - H2(g) -28.02 -31.12 -3.10 H2 - H2O(g) 0.09 -0.01 -0.10 H2O Pressure 9.4 atm, phi 0.131. - O2(g) -7.81 -11.14 -3.33 O2 - - -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 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 468.56 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 5.29e-002 liters/mole - P * Vm / RT: 0.80922 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.66 4.578e+002 0.465 1.753e+001 1.848e+001 9.419e-001 -H2O(g) 1.03 1.075e+001 0.119 4.082e-001 4.337e-001 2.547e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.536e+000 1.524e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.059 Charge balance - pe = 10.710 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1099 - Density (g/cm3) = 1.00407 - Volume (L) = 1.12934 - Activity of water = 0.974 - Ionic strength = 9.052e-004 - Mass of water (kg) = 9.922e-001 - Total alkalinity (eq/kg) = 1.237e-009 - Total CO2 (mol/kg) = 1.536e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 468.56 - Electrical balance (eq) = -1.227e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 11 - Total H = 1.101451e+002 - Total O = 5.812017e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.052e-004 8.724e-004 -3.043 -3.059 -0.016 0.00 - OH- 9.982e-010 9.601e-010 -9.001 -9.018 -0.017 -7.67 - H2O 5.551e+001 9.739e-001 1.744 -0.011 0.000 18.40 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -94.726 -94.726 0.000 32.22 -C(4) 1.536e+000 - CO2 1.535e+000 1.535e+000 0.186 0.186 0.000 27.44 - HCO3- 9.052e-004 8.713e-004 -3.043 -3.060 -0.017 25.81 - CO3-2 1.288e-010 1.105e-010 -9.890 -9.957 -0.066 -4.24 -H(0) 1.461e-031 - H2 7.305e-032 7.306e-032 -31.136 -31.136 0.000 28.38 -O(0) 1.451e-011 - O2 7.257e-012 7.259e-012 -11.139 -11.139 0.000 32.55 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 469 atm) - - CH4(g) -92.06 -94.73 -2.67 CH4 - CO2(g) 2.00 0.19 -1.81 CO2 Pressure 457.8 atm, phi 0.465. - H2(g) -28.04 -31.14 -3.10 H2 - H2O(g) 0.11 -0.01 -0.12 H2O Pressure 10.7 atm, phi 0.119. - O2(g) -7.78 -11.14 -3.36 O2 - - -Reaction step 22. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 531.88 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 5.03e-002 liters/mole - P * Vm / RT: 0.87397 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.72 5.196e+002 0.456 1.848e+001 1.942e+001 9.412e-001 -H2O(g) 1.09 1.224e+001 0.108 4.337e-001 4.575e-001 2.382e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.596e+000 1.583e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.040 Charge balance - pe = 10.729 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1150 - Density (g/cm3) = 1.00643 - Volume (L) = 1.13169 - Activity of water = 0.973 - Ionic strength = 9.468e-004 - Mass of water (kg) = 9.917e-001 - Total alkalinity (eq/kg) = 1.237e-009 - Total CO2 (mol/kg) = 1.596e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 531.88 - Electrical balance (eq) = -1.227e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 - Total H = 1.100974e+002 - Total O = 5.821394e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.468e-004 9.119e-004 -3.024 -3.040 -0.016 0.00 - OH- 1.010e-009 9.708e-010 -8.996 -9.013 -0.017 -7.86 - H2O 5.551e+001 9.729e-001 1.744 -0.012 0.000 18.35 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -94.733 -94.733 0.000 32.22 -C(4) 1.596e+000 - CO2 1.595e+000 1.595e+000 0.203 0.203 0.000 28.20 - HCO3- 9.468e-004 9.107e-004 -3.024 -3.041 -0.017 25.95 - CO3-2 1.364e-010 1.168e-010 -9.865 -9.933 -0.067 -3.69 -H(0) 1.383e-031 - H2 6.917e-032 6.919e-032 -31.160 -31.160 0.000 28.35 -O(0) 1.451e-011 - O2 7.257e-012 7.259e-012 -11.139 -11.139 0.000 32.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 532 atm) - - CH4(g) -92.11 -94.73 -2.62 CH4 - CO2(g) 2.00 0.20 -1.79 CO2 Pressure 519.6 atm, phi 0.456. - H2(g) -28.06 -31.16 -3.10 H2 - H2O(g) 0.12 -0.01 -0.13 H2O Pressure 12.2 atm, phi 0.108. - O2(g) -7.75 -11.14 -3.39 O2 - - -Reaction step 23. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 607.13 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.80e-002 liters/mole - P * Vm / RT: 0.95145 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.77 5.932e+002 0.452 1.942e+001 2.036e+001 9.425e-001 -H2O(g) 1.14 1.396e+001 0.099 4.575e-001 4.791e-001 2.163e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.654e+000 1.640e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.019 Charge balance - pe = 10.749 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1208 - Density (g/cm3) = 1.00895 - Volume (L) = 1.13378 - Activity of water = 0.972 - Ionic strength = 9.952e-004 - Mass of water (kg) = 9.914e-001 - Total alkalinity (eq/kg) = 1.237e-009 - Total CO2 (mol/kg) = 1.654e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 607.13 - Electrical balance (eq) = -1.227e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 - Total H = 1.100542e+002 - Total O = 5.830723e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.952e-004 9.579e-004 -3.002 -3.019 -0.017 0.00 - OH- 1.028e-009 9.878e-010 -8.988 -9.005 -0.018 -8.08 - H2O 5.551e+001 9.719e-001 1.744 -0.012 0.000 18.29 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -94.743 -94.743 0.000 32.22 -C(4) 1.654e+000 - CO2 1.653e+000 1.654e+000 0.218 0.218 0.000 29.06 - HCO3- 9.952e-004 9.566e-004 -3.002 -3.019 -0.017 26.11 - CO3-2 1.458e-010 1.245e-010 -9.836 -9.905 -0.069 -3.07 -H(0) 1.297e-031 - H2 6.485e-032 6.486e-032 -31.188 -31.188 0.000 28.33 -O(0) 1.452e-011 - O2 7.259e-012 7.261e-012 -11.139 -11.139 0.000 32.23 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 607 atm) - - CH4(g) -92.18 -94.74 -2.57 CH4 - CO2(g) 1.99 0.22 -1.78 CO2 Pressure 593.2 atm, phi 0.452. - H2(g) -28.09 -31.19 -3.10 H2 - H2O(g) 0.14 -0.01 -0.15 H2O Pressure 14.0 atm, phi 0.099. - O2(g) -7.71 -11.14 -3.43 O2 - - -Reaction step 24. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 697.15 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.59e-002 liters/mole - P * Vm / RT: 1.04413 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.83 6.812e+002 0.452 2.036e+001 2.131e+001 9.472e-001 -H2O(g) 1.20 1.592e+001 0.091 4.791e-001 4.980e-001 1.886e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.708e+000 1.693e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.995 Charge balance - pe = 10.772 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1277 - Density (g/cm3) = 1.01163 - Volume (L) = 1.13530 - Activity of water = 0.971 - Ionic strength = 1.052e-003 - Mass of water (kg) = 9.910e-001 - Total alkalinity (eq/kg) = 1.238e-009 - Total CO2 (mol/kg) = 1.708e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 697.15 - Electrical balance (eq) = -1.226e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.100164e+002 - Total O = 5.839405e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.052e-003 1.012e-003 -2.978 -2.995 -0.017 0.00 - OH- 1.056e-009 1.013e-009 -8.976 -8.994 -0.018 -8.33 - H2O 5.551e+001 9.709e-001 1.744 -0.013 0.000 18.22 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -94.758 -94.758 0.000 32.22 -C(4) 1.708e+000 - CO2 1.707e+000 1.708e+000 0.232 0.232 0.000 30.05 - HCO3- 1.052e-003 1.011e-003 -2.978 -2.995 -0.018 26.30 - CO3-2 1.575e-010 1.340e-010 -9.803 -9.873 -0.070 -2.36 -H(0) 1.201e-031 - H2 6.006e-032 6.007e-032 -31.221 -31.221 0.000 28.30 -O(0) 1.453e-011 - O2 7.263e-012 7.265e-012 -11.139 -11.139 0.000 32.03 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 697 atm) - - CH4(g) -92.26 -94.76 -2.50 CH4 - CO2(g) 1.99 0.23 -1.76 CO2 Pressure 681.2 atm, phi 0.452. - H2(g) -28.12 -31.22 -3.10 H2 - H2O(g) 0.16 -0.01 -0.17 H2O Pressure 15.9 atm, phi 0.091. - O2(g) -7.66 -11.14 -3.47 O2 - - -Reaction step 25. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 805.91 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.39e-002 liters/mole - P * Vm / RT: 1.15550 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.90 7.877e+002 0.460 2.131e+001 2.226e+001 9.569e-001 -H2O(g) 1.26 1.817e+001 0.085 4.980e-001 5.134e-001 1.541e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.752e+000 1.736e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.968 Charge balance - pe = 10.797 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1359 - Density (g/cm3) = 1.01447 - Volume (L) = 1.13580 - Activity of water = 0.970 - Ionic strength = 1.121e-003 - Mass of water (kg) = 9.907e-001 - Total alkalinity (eq/kg) = 1.237e-009 - Total CO2 (mol/kg) = 1.752e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 805.91 - Electrical balance (eq) = -1.226e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 - Total H = 1.099856e+002 - Total O = 5.846487e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.121e-003 1.077e-003 -2.950 -2.968 -0.017 0.00 - OH- 1.096e-009 1.051e-009 -8.960 -8.978 -0.018 -8.61 - H2O 5.551e+001 9.702e-001 1.744 -0.013 0.000 18.15 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -94.778 -94.778 0.000 32.22 -C(4) 1.752e+000 - CO2 1.751e+000 1.752e+000 0.243 0.243 0.000 31.16 - HCO3- 1.121e-003 1.076e-003 -2.950 -2.968 -0.018 26.51 - CO3-2 1.723e-010 1.460e-010 -9.764 -9.836 -0.072 -1.55 -H(0) 1.095e-031 - H2 5.477e-032 5.478e-032 -31.261 -31.261 0.000 28.27 -O(0) 1.454e-011 - O2 7.269e-012 7.271e-012 -11.139 -11.138 0.000 31.81 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 806 atm) - - CH4(g) -92.35 -94.78 -2.43 CH4 - CO2(g) 1.98 0.24 -1.73 CO2 Pressure 787.7 atm, phi 0.460. - H2(g) -28.16 -31.26 -3.10 H2 - H2O(g) 0.19 -0.01 -0.20 H2O Pressure 18.2 atm, phi 0.085. - O2(g) -7.61 -11.14 -3.53 O2 - - -Reaction step 26. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 939.21 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.21e-002 liters/mole - P * Vm / RT: 1.29076 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.96 9.185e+002 0.476 2.226e+001 2.324e+001 9.745e-001 -H2O(g) 1.32 2.073e+001 0.080 5.134e-001 5.245e-001 1.114e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.778e+000 1.762e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.937 Charge balance - pe = 10.826 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1460 - Density (g/cm3) = 1.01752 - Volume (L) = 1.13453 - Activity of water = 0.970 - Ionic strength = 1.205e-003 - Mass of water (kg) = 9.905e-001 - Total alkalinity (eq/kg) = 1.237e-009 - Total CO2 (mol/kg) = 1.778e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 939.21 - Electrical balance (eq) = -1.225e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 - Total H = 1.099633e+002 - Total O = 5.850478e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.205e-003 1.157e-003 -2.919 -2.937 -0.018 0.00 - OH- 1.156e-009 1.107e-009 -8.937 -8.956 -0.019 -8.93 - H2O 5.551e+001 9.697e-001 1.744 -0.013 0.000 18.05 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -94.806 -94.806 0.000 32.22 -C(4) 1.778e+000 - CO2 1.777e+000 1.778e+000 0.250 0.250 0.000 32.44 - HCO3- 1.205e-003 1.155e-003 -2.919 -2.937 -0.018 26.75 - CO3-2 1.914e-010 1.615e-010 -9.718 -9.792 -0.074 -0.61 -H(0) 9.790e-032 - H2 4.895e-032 4.896e-032 -31.310 -31.310 0.000 28.23 -O(0) 1.456e-011 - O2 7.280e-012 7.282e-012 -11.138 -11.138 0.000 31.55 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 939 atm) - - CH4(g) -92.47 -94.81 -2.34 CH4 - CO2(g) 1.96 0.25 -1.71 CO2 Pressure 918.5 atm, phi 0.476. - H2(g) -28.21 -31.31 -3.10 H2 - H2O(g) 0.22 -0.01 -0.24 H2O Pressure 20.7 atm, phi 0.080. - O2(g) -7.54 -11.14 -3.60 O2 - - -Reaction step 27. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 1106.10 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.04e-002 liters/mole - P * Vm / RT: 1.45815 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 3.03 1.082e+003 0.507 2.324e+001 2.424e+001 1.004e+000 -H2O(g) 1.37 2.368e+001 0.077 5.245e-001 5.303e-001 5.798e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.774e+000 1.757e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.901 Charge balance - pe = 10.859 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1588 - Density (g/cm3) = 1.02085 - Volume (L) = 1.13033 - Activity of water = 0.970 - Ionic strength = 1.311e-003 - Mass of water (kg) = 9.904e-001 - Total alkalinity (eq/kg) = 1.236e-009 - Total CO2 (mol/kg) = 1.774e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 1106.10 - Electrical balance (eq) = -1.225e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 37 - Total H = 1.099517e+002 - Total O = 5.849044e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.311e-003 1.257e-003 -2.882 -2.901 -0.018 0.00 - OH- 1.245e-009 1.191e-009 -8.905 -8.924 -0.019 -9.29 - H2O 5.551e+001 9.698e-001 1.744 -0.013 0.000 17.94 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -94.841 -94.841 0.000 32.22 -C(4) 1.774e+000 - CO2 1.773e+000 1.774e+000 0.249 0.249 0.000 33.90 - HCO3- 1.311e-003 1.255e-003 -2.882 -2.901 -0.019 27.03 - CO3-2 2.170e-010 1.821e-010 -9.664 -9.740 -0.076 0.46 -H(0) 8.523e-032 - H2 4.261e-032 4.263e-032 -31.370 -31.370 0.000 28.19 -O(0) 1.456e-011 - O2 7.280e-012 7.283e-012 -11.138 -11.138 0.000 31.26 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 1106 atm) - - CH4(g) -92.61 -94.84 -2.23 CH4 - CO2(g) 1.93 0.25 -1.69 CO2 Pressure 1082.4 atm, phi 0.507. - H2(g) -28.27 -31.37 -3.10 H2 - H2O(g) 0.26 -0.01 -0.28 H2O Pressure 23.7 atm, phi 0.077. - O2(g) -7.46 -11.14 -3.68 O2 - - -Reaction step 28. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 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: 1321.82 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 3.87e-002 liters/mole - P * Vm / RT: 1.67152 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 3.11 1.295e+003 0.562 2.424e+001 2.530e+001 1.053e+000 -H2O(g) 1.43 2.709e+001 0.076 5.303e-001 5.292e-001 -1.129e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.720e+000 1.704e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.858 Charge balance - pe = 10.898 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1755 - Density (g/cm3) = 1.02462 - Volume (L) = 1.12136 - Activity of water = 0.971 - Ionic strength = 1.450e-003 - Mass of water (kg) = 9.904e-001 - Total alkalinity (eq/kg) = 1.236e-009 - Total CO2 (mol/kg) = 1.720e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 1321.82 - Electrical balance (eq) = -1.224e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 43 - Total H = 1.099540e+002 - Total O = 5.838492e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.450e-003 1.388e-003 -2.839 -2.858 -0.019 0.00 - OH- 1.387e-009 1.324e-009 -8.858 -8.878 -0.020 -9.71 - H2O 5.551e+001 9.707e-001 1.744 -0.013 0.000 17.81 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -94.891 -94.891 0.000 32.22 -C(4) 1.720e+000 - CO2 1.719e+000 1.720e+000 0.235 0.235 0.000 35.61 - HCO3- 1.450e-003 1.386e-003 -2.839 -2.858 -0.020 27.36 - CO3-2 2.529e-010 2.109e-010 -9.597 -9.676 -0.079 1.73 -H(0) 7.133e-032 - H2 3.567e-032 3.568e-032 -31.448 -31.448 0.000 28.14 -O(0) 1.457e-011 - O2 7.286e-012 7.288e-012 -11.138 -11.137 0.000 30.92 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 1322 atm) - - CH4(g) -92.80 -94.89 -2.10 CH4 - CO2(g) 1.89 0.24 -1.66 CO2 Pressure 1294.7 atm, phi 0.562. - H2(g) -28.35 -31.45 -3.10 H2 - H2O(g) 0.32 -0.01 -0.33 H2O Pressure 27.1 atm, phi 0.076. - O2(g) -7.36 -11.14 -3.78 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 5. ------------------------------------- - -------------------------------- -End of Run after 0.842 Seconds. -------------------------------- - diff --git a/examples_pc/ex2b.out b/examples_pc/ex2b.out deleted file mode 100644 index efa25ece..00000000 --- a/examples_pc/ex2b.out +++ /dev/null @@ -1,29 +0,0 @@ - Input file: ..\examples\ex2b - Output file: ex2b.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Calculate gypsum/anhydrite transitions, 30 - 170 oC, 1 - 1000 atm - Data in ex2b.tsv from Blount and Dickson, 1973, Am. Mineral. 58, 323, fig. 2. - PRINT - reset false -------------------------------- -End of Run after 0.673 Seconds. -------------------------------- - diff --git a/examples_pc/ex3.out b/examples_pc/ex3.out deleted file mode 100644 index 2e70c4d5..00000000 --- a/examples_pc/ex3.out +++ /dev/null @@ -1,812 +0,0 @@ - Input file: ..\examples\ex3 - Output file: ex3.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 3, part A.--Calcite equilibrium at log Pco2 = -2.0 and 25C. - SOLUTION 1 Pure water - pH 7.0 - temp 25.0 - EQUILIBRIUM_PHASES - CO2(g) -2.0 - Calcite 0.0 - SAVE solution 1 - END ------ -TITLE ------ - - Example 3, part A.--Calcite equilibrium at log Pco2 = -2.0 and 25C. - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. Pure water - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Pure water - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.007e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.217e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 - Iterations = 0 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.013e-007 1.012e-007 -6.995 -6.995 -0.000 -4.14 - H+ 1.001e-007 1.000e-007 -7.000 -7.000 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 0.000 0.000 18.07 -H(0) 1.416e-025 - H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 28.61 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -22.05 -25.15 -3.10 H2 - H2O(g) -1.50 0.00 1.50 H2O - O2(g) -39.19 -42.08 -2.89 O2 - - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Pure water -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -CO2(g) -2.00 -3.46 -1.46 1.000e+001 9.998e+000 -1.993e-003 -Calcite 0.00 -8.48 -8.48 1.000e+001 9.998e+000 -1.657e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 3.650e-003 3.650e-003 - Ca 1.657e-003 1.657e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.292 Charge balance - pe = -1.570 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 308 - Density (g/cm3) = 0.99726 - Volume (L) = 1.00318 - Activity of water = 1.000 - Ionic strength = 4.858e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 3.313e-003 - Total CO2 (mol/kg) = 3.650e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.110124e+002 - Total O = 5.551517e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.137e-007 1.981e-007 -6.670 -6.703 -0.033 -4.07 - H+ 5.467e-008 5.109e-008 -7.262 -7.292 -0.029 0.00 - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -C(-4) 1.422e-025 - CH4 1.422e-025 1.423e-025 -24.847 -24.847 0.000 32.22 -C(4) 3.650e-003 - HCO3- 3.245e-003 3.017e-003 -2.489 -2.520 -0.032 24.64 - CO2 3.462e-004 3.466e-004 -3.461 -3.460 0.000 30.26 - CaHCO3+ 4.947e-005 4.604e-005 -4.306 -4.337 -0.031 9.70 - CaCO3 5.559e-006 5.565e-006 -5.255 -5.255 0.000 -14.60 - CO3-2 3.707e-006 2.770e-006 -5.431 -5.558 -0.127 -4.22 -Ca 1.657e-003 - Ca+2 1.602e-003 1.196e-003 -2.795 -2.922 -0.127 -18.02 - CaHCO3+ 4.947e-005 4.604e-005 -4.306 -4.337 -0.031 9.70 - CaCO3 5.559e-006 5.565e-006 -5.255 -5.255 0.000 -14.60 - CaOH+ 4.187e-009 3.885e-009 -8.378 -8.411 -0.032 (0) -H(0) 5.085e-015 - H2 2.543e-015 2.546e-015 -14.595 -14.594 0.000 28.61 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -63.192 -63.192 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -22.00 -24.85 -2.84 CH4 - CO2(g) -2.00 -3.46 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - H2(g) -11.49 -14.59 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -60.30 -63.19 -2.89 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - TITLE Example 3, part B.--Definition of seawater. - SOLUTION 2 Seawater - units ppm - pH 8.22 - pe 8.451 - density 1.023 - temp 25.0 - Ca 412.3 - Mg 1291.8 - Na 10768.0 - K 399.1 - Si 4.28 - Cl 19353.0 - Alkalinity 141.682 as HCO3 - S(6) 2712.0 - END ------ -TITLE ------ - - Example 3, part B.--Definition of seawater. - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 2. Seawater - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Alkalinity 2.406e-003 2.406e-003 - Ca 1.066e-002 1.066e-002 - Cl 5.657e-001 5.657e-001 - K 1.058e-002 1.058e-002 - Mg 5.507e-002 5.507e-002 - Na 4.854e-001 4.854e-001 - S(6) 2.926e-002 2.926e-002 - Si 7.382e-005 7.382e-005 - -----------------------------Description of solution---------------------------- - - pH = 8.220 - pe = 8.451 - Specific Conductance (uS/cm, 25 oC) = 53257 - Density (g/cm3) = 1.02327 - Volume (L) = 1.01472 - Activity of water = 0.981 - Ionic strength = 6.745e-001 - Mass of water (kg) = 1.000e+000 - Total carbon (mol/kg) = 2.257e-003 - Total CO2 (mol/kg) = 2.257e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 7.967e-004 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 - Iterations = 7 - Total H = 1.110148e+002 - Total O = 5.563032e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.705e-006 1.647e-006 -5.568 -5.783 -0.215 -2.63 - H+ 7.983e-009 6.026e-009 -8.098 -8.220 -0.122 0.00 - H2O 5.551e+001 9.806e-001 1.744 -0.009 0.000 18.07 -C(4) 2.257e-003 - HCO3- 1.238e-003 8.360e-004 -2.907 -3.078 -0.170 27.87 - NaHCO3 6.169e-004 7.205e-004 -3.210 -3.142 0.067 19.41 - MgHCO3+ 2.137e-004 1.344e-004 -3.670 -3.872 -0.201 5.82 - MgCO3 7.301e-005 8.528e-005 -4.137 -4.069 0.067 -17.09 - CaHCO3+ 3.717e-005 2.572e-005 -4.430 -4.590 -0.160 9.96 - CO3-2 3.128e-005 6.506e-006 -4.505 -5.187 -0.682 -0.33 - CaCO3 2.257e-005 2.636e-005 -4.647 -4.579 0.067 -14.60 - NaCO3- 1.477e-005 9.972e-006 -4.831 -5.001 -0.170 1.78 - CO2 9.888e-006 1.155e-005 -5.005 -4.937 0.067 30.26 -Ca 1.066e-002 - Ca+2 9.645e-003 2.412e-003 -2.016 -2.618 -0.602 -16.69 - CaSO4 9.560e-004 1.117e-003 -3.020 -2.952 0.067 7.50 - CaHCO3+ 3.717e-005 2.572e-005 -4.430 -4.590 -0.160 9.96 - CaCO3 2.257e-005 2.636e-005 -4.647 -4.579 0.067 -14.60 - CaOH+ 8.721e-008 6.513e-008 -7.059 -7.186 -0.127 (0) - CaHSO4+ 5.922e-011 4.422e-011 -10.228 -10.354 -0.127 (0) -Cl 5.657e-001 - Cl- 5.657e-001 3.568e-001 -0.247 -0.448 -0.200 18.79 -H(0) 5.515e-037 - H2 2.758e-037 3.221e-037 -36.559 -36.492 0.067 28.61 -K 1.058e-002 - K+ 1.040e-002 6.483e-003 -1.983 -2.188 -0.205 9.66 - KSO4- 1.756e-004 1.186e-004 -3.755 -3.926 -0.170 (0) -Mg 5.507e-002 - Mg+2 4.759e-002 1.374e-002 -1.322 -1.862 -0.540 -20.41 - MgSO4 7.178e-003 8.384e-003 -2.144 -2.077 0.067 5.84 - MgHCO3+ 2.137e-004 1.344e-004 -3.670 -3.872 -0.201 5.82 - MgCO3 7.301e-005 8.528e-005 -4.137 -4.069 0.067 -17.09 - MgOH+ 1.152e-005 8.116e-006 -4.939 -5.091 -0.152 (0) -Na 4.854e-001 - Na+ 4.781e-001 3.431e-001 -0.320 -0.465 -0.144 -0.58 - NaSO4- 6.631e-003 4.478e-003 -2.178 -2.349 -0.170 22.62 - NaHCO3 6.169e-004 7.205e-004 -3.210 -3.142 0.067 19.41 - NaCO3- 1.477e-005 9.972e-006 -4.831 -5.001 -0.170 1.78 - NaOH 4.839e-017 5.652e-017 -16.315 -16.248 0.067 (0) -O(0) 6.615e-020 - O2 3.308e-020 3.863e-020 -19.480 -19.413 0.067 30.40 -S(6) 2.926e-002 - SO4-2 1.432e-002 2.604e-003 -1.844 -2.584 -0.740 16.99 - MgSO4 7.178e-003 8.384e-003 -2.144 -2.077 0.067 5.84 - NaSO4- 6.631e-003 4.478e-003 -2.178 -2.349 -0.170 22.62 - CaSO4 9.560e-004 1.117e-003 -3.020 -2.952 0.067 7.50 - KSO4- 1.756e-004 1.186e-004 -3.755 -3.926 -0.170 (0) - HSO4- 2.042e-009 1.525e-009 -8.690 -8.817 -0.127 40.96 - CaHSO4+ 5.922e-011 4.422e-011 -10.228 -10.354 -0.127 (0) -Si 7.382e-005 - H4SiO4 7.061e-005 8.248e-005 -4.151 -4.084 0.067 52.08 - H3SiO4- 3.210e-006 2.018e-006 -5.494 -5.695 -0.201 28.72 - H2SiO4-2 1.095e-010 2.278e-011 -9.960 -10.642 -0.682 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.92 -5.20 -4.28 CaSO4 - Aragonite 0.53 -7.80 -8.34 CaCO3 - Calcite 0.68 -7.80 -8.48 CaCO3 - Chalcedony -0.52 -4.07 -3.55 SiO2 - Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4 - CO2(g) -3.48 -4.94 -1.46 CO2 - Dolomite 2.24 -14.85 -17.09 CaMg(CO3)2 - Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O - H2(g) -33.39 -36.49 -3.10 H2 - H2O(g) -1.51 -0.01 1.50 H2O - Halite -2.48 -0.91 1.57 NaCl - O2(g) -16.52 -19.41 -2.89 O2 - Quartz -0.09 -4.07 -3.98 SiO2 - Sepiolite 1.15 16.91 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -1.75 16.91 18.66 Mg2Si3O7.5OH:3H2O - SiO2(a) -1.35 -4.07 -2.71 SiO2 - Sylvite -3.54 -2.64 0.90 KCl - Talc 6.03 27.43 21.40 Mg3Si4O10(OH)2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - - TITLE Example 3, part C.--Mix 70% groundwater, 30% seawater. - MIX 1 - 1 0.7 - 2 0.3 - SAVE solution 3 - END ------ -TITLE ------ - - Example 3, part C.--Mix 70% groundwater, 30% seawater. - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using mix 1. - -Mixture 1. - - 7.000e-001 Solution 1 Solution after simulation 1. - 3.000e-001 Solution 2 Seawater - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 3.232e-003 3.232e-003 - Ca 4.358e-003 4.358e-003 - Cl 1.697e-001 1.697e-001 - K 3.173e-003 3.173e-003 - Mg 1.652e-002 1.652e-002 - Na 1.456e-001 1.456e-001 - S 8.777e-003 8.777e-003 - Si 2.215e-005 2.215e-005 - -----------------------------Description of solution---------------------------- - - pH = 7.263 Charge balance - pe = 10.530 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 18711 - Density (g/cm3) = 1.00526 - Volume (L) = 1.00651 - Activity of water = 0.994 - Ionic strength = 2.085e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 3.041e-003 - Total CO2 (mol/kg) = 3.232e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.390e-004 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 - Iterations = 15 - Total H = 1.110132e+002 - Total O = 5.554972e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.622e-007 1.845e-007 -6.581 -6.734 -0.153 -3.48 - H+ 6.852e-008 5.454e-008 -7.164 -7.263 -0.099 0.00 - H2O 5.551e+001 9.941e-001 1.744 -0.003 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -121.637 -121.616 0.021 32.22 -C(4) 3.232e-003 - HCO3- 2.374e-003 1.765e-003 -2.625 -2.753 -0.129 25.77 - NaHCO3 4.539e-004 4.762e-004 -3.343 -3.322 0.021 19.41 - CO2 2.075e-004 2.177e-004 -3.683 -3.662 0.021 30.26 - MgHCO3+ 1.434e-004 1.025e-004 -3.844 -3.989 -0.146 5.72 - CaHCO3+ 3.774e-005 2.846e-005 -4.423 -4.546 -0.123 9.88 - MgCO3 6.854e-006 7.191e-006 -5.164 -5.143 0.021 -17.09 - CO3-2 4.964e-006 1.518e-006 -5.304 -5.819 -0.515 -2.44 - CaCO3 3.071e-006 3.222e-006 -5.513 -5.492 0.021 -14.60 - NaCO3- 9.793e-007 7.282e-007 -6.009 -6.138 -0.129 0.26 -Ca 4.358e-003 - Ca+2 3.978e-003 1.264e-003 -2.400 -2.898 -0.498 -17.20 - CaSO4 3.393e-004 3.560e-004 -3.469 -3.449 0.021 7.50 - CaHCO3+ 3.774e-005 2.846e-005 -4.423 -4.546 -0.123 9.88 - CaCO3 3.071e-006 3.222e-006 -5.513 -5.492 0.021 -14.60 - CaOH+ 5.133e-009 3.823e-009 -8.290 -8.418 -0.128 (0) - CaHSO4+ 1.714e-010 1.276e-010 -9.766 -9.894 -0.128 (0) -Cl 1.697e-001 - Cl- 1.697e-001 1.209e-001 -0.770 -0.918 -0.147 18.47 -H(0) 3.491e-039 - H2 1.745e-039 1.831e-039 -38.758 -38.737 0.021 28.61 -K 3.173e-003 - K+ 3.140e-003 2.225e-003 -2.503 -2.653 -0.150 9.35 - KSO4- 3.330e-005 2.477e-005 -4.477 -4.606 -0.129 (0) -Mg 1.652e-002 - Mg+2 1.461e-002 4.966e-003 -1.835 -2.304 -0.469 -20.91 - MgSO4 1.757e-003 1.844e-003 -2.755 -2.734 0.021 5.84 - MgHCO3+ 1.434e-004 1.025e-004 -3.844 -3.989 -0.146 5.72 - MgCO3 6.854e-006 7.191e-006 -5.164 -5.143 0.021 -17.09 - MgOH+ 4.311e-007 3.286e-007 -6.365 -6.483 -0.118 (0) -Na 1.456e-001 - Na+ 1.440e-001 1.074e-001 -0.842 -0.969 -0.127 -0.95 - NaSO4- 1.147e-003 8.527e-004 -2.941 -3.069 -0.129 20.22 - NaHCO3 4.539e-004 4.762e-004 -3.343 -3.322 0.021 19.41 - NaCO3- 9.793e-007 7.282e-007 -6.009 -6.138 -0.129 0.26 - NaOH 1.889e-018 1.982e-018 -17.724 -17.703 0.021 (0) -O(0) 2.342e-015 - O2 1.171e-015 1.229e-015 -14.931 -14.911 0.021 30.40 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -118.600 -118.752 -0.153 21.00 - H2S 0.000e+000 0.000e+000 -119.095 -119.074 0.021 37.16 - S-2 0.000e+000 0.000e+000 -123.875 -124.407 -0.532 (0) -S(6) 8.777e-003 - SO4-2 5.501e-003 1.584e-003 -2.260 -2.800 -0.541 15.62 - MgSO4 1.757e-003 1.844e-003 -2.755 -2.734 0.021 5.84 - NaSO4- 1.147e-003 8.527e-004 -2.941 -3.069 -0.129 20.22 - CaSO4 3.393e-004 3.560e-004 -3.469 -3.449 0.021 7.50 - KSO4- 3.330e-005 2.477e-005 -4.477 -4.606 -0.129 (0) - HSO4- 1.128e-008 8.399e-009 -7.948 -8.076 -0.128 40.66 - CaHSO4+ 1.714e-010 1.276e-010 -9.766 -9.894 -0.128 (0) -Si 2.215e-005 - H4SiO4 2.206e-005 2.314e-005 -4.656 -4.636 0.021 52.08 - H3SiO4- 8.749e-008 6.257e-008 -7.058 -7.204 -0.146 28.37 - H2SiO4-2 2.553e-013 7.804e-014 -12.593 -13.108 -0.515 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -1.42 -5.70 -4.28 CaSO4 - Aragonite -0.38 -8.72 -8.34 CaCO3 - Calcite -0.24 -8.72 -8.48 CaCO3 - CH4(g) -118.77 -121.62 -2.84 CH4 - Chalcedony -1.08 -4.63 -3.55 SiO2 - Chrysotile -4.81 27.39 32.20 Mg3Si2O5(OH)4 - CO2(g) -2.20 -3.66 -1.46 CO2 - Dolomite 0.25 -16.84 -17.09 CaMg(CO3)2 - Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O - H2(g) -35.64 -38.74 -3.10 H2 - H2O(g) -1.51 -0.00 1.50 H2O - H2S(g) -118.02 -126.02 -7.99 H2S - Halite -3.46 -1.89 1.57 NaCl - O2(g) -12.02 -14.91 -2.89 O2 - Quartz -0.65 -4.63 -3.98 SiO2 - Sepiolite -5.22 10.54 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -8.12 10.54 18.66 Mg2Si3O7.5OH:3H2O - SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -88.37 -83.49 4.88 S - Sylvite -4.47 -3.57 0.90 KCl - Talc -3.26 18.14 21.40 Mg3Si4O10(OH)2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 4. ------------------------------------- - - TITLE Example 3, part D.--Equilibrate mixture with calcite and dolomite. - EQUILIBRIUM_PHASES 1 - Calcite 0.0 - Dolomite 0.0 - USE solution 3 - END ------ -TITLE ------ - - Example 3, part D.--Equilibrate mixture with calcite and dolomite. - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 3. Solution after simulation 3. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Calcite 0.00 -8.48 -8.48 1.000e+001 9.984e+000 -1.561e-002 -Dolomite 0.00 -17.09 -17.09 1.000e+001 1.001e+001 7.853e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 3.139e-003 3.139e-003 - Ca 1.212e-002 1.212e-002 - Cl 1.697e-001 1.697e-001 - K 3.173e-003 3.173e-003 - Mg 8.667e-003 8.667e-003 - Na 1.456e-001 1.456e-001 - S 8.777e-003 8.777e-003 - Si 2.215e-005 2.215e-005 - -----------------------------Description of solution---------------------------- - - pH = 7.083 Charge balance - pe = 10.793 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 18770 - Density (g/cm3) = 1.00534 - Volume (L) = 1.00654 - Activity of water = 0.994 - Ionic strength = 2.090e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 2.855e-003 - Total CO2 (mol/kg) = 3.139e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.390e-004 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 - Iterations = 5 - Total H = 1.110132e+002 - Total O = 5.554944e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.733e-007 1.219e-007 -6.761 -6.914 -0.153 -3.48 - H+ 1.037e-007 8.253e-008 -6.984 -7.083 -0.099 0.00 - H2O 5.551e+001 9.941e-001 1.744 -0.003 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -122.148 -122.127 0.021 32.22 -C(4) 3.139e-003 - HCO3- 2.235e-003 1.662e-003 -2.651 -2.779 -0.129 25.77 - NaHCO3 4.273e-004 4.483e-004 -3.369 -3.348 0.021 19.41 - CO2 2.956e-004 3.102e-004 -3.529 -3.508 0.021 30.26 - CaHCO3+ 9.865e-005 7.438e-005 -4.006 -4.129 -0.123 9.88 - MgHCO3+ 7.066e-005 5.053e-005 -4.151 -4.296 -0.146 5.72 - CaCO3 5.303e-006 5.565e-006 -5.275 -5.255 0.021 -14.60 - CO3-2 3.091e-006 9.443e-007 -5.510 -6.025 -0.515 -2.44 - MgCO3 2.231e-006 2.341e-006 -5.651 -5.631 0.021 -17.09 - NaCO3- 6.093e-007 4.530e-007 -6.215 -6.344 -0.129 0.26 -Ca 1.212e-002 - Ca+2 1.105e-002 3.508e-003 -1.957 -2.455 -0.498 -17.20 - CaSO4 9.671e-004 1.015e-003 -3.015 -2.994 0.021 7.50 - CaHCO3+ 9.865e-005 7.438e-005 -4.006 -4.129 -0.123 9.88 - CaCO3 5.303e-006 5.565e-006 -5.275 -5.255 0.021 -14.60 - CaOH+ 9.416e-009 7.012e-009 -8.026 -8.154 -0.128 (0) - CaHSO4+ 7.393e-010 5.505e-010 -9.131 -9.259 -0.128 (0) -Cl 1.697e-001 - Cl- 1.697e-001 1.209e-001 -0.770 -0.918 -0.147 18.47 -H(0) 2.380e-039 - H2 1.190e-039 1.248e-039 -38.925 -38.904 0.021 28.61 -K 3.173e-003 - K+ 3.139e-003 2.224e-003 -2.503 -2.653 -0.150 9.35 - KSO4- 3.419e-005 2.542e-005 -4.466 -4.595 -0.129 (0) -Mg 8.667e-003 - Mg+2 7.650e-003 2.598e-003 -2.116 -2.585 -0.469 -20.91 - MgSO4 9.444e-004 9.909e-004 -3.025 -3.004 0.021 5.84 - MgHCO3+ 7.066e-005 5.053e-005 -4.151 -4.296 -0.146 5.72 - MgCO3 2.231e-006 2.341e-006 -5.651 -5.631 0.021 -17.09 - MgOH+ 1.491e-007 1.136e-007 -6.827 -6.944 -0.118 (0) -Na 1.456e-001 - Na+ 1.440e-001 1.074e-001 -0.842 -0.969 -0.127 -0.95 - NaSO4- 1.178e-003 8.756e-004 -2.929 -3.058 -0.129 20.22 - NaHCO3 4.273e-004 4.483e-004 -3.369 -3.348 0.021 19.41 - NaCO3- 6.093e-007 4.530e-007 -6.215 -6.344 -0.129 0.26 - NaOH 1.248e-018 1.309e-018 -17.904 -17.883 0.021 (0) -O(0) 5.038e-015 - O2 2.519e-015 2.643e-015 -14.599 -14.578 0.021 30.40 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -119.073 -119.226 -0.153 21.00 - H2S 0.000e+000 0.000e+000 -119.389 -119.368 0.021 37.16 - S-2 0.000e+000 0.000e+000 -124.528 -125.061 -0.533 (0) -S(6) 8.777e-003 - SO4-2 5.654e-003 1.627e-003 -2.248 -2.789 -0.541 15.62 - NaSO4- 1.178e-003 8.756e-004 -2.929 -3.058 -0.129 20.22 - CaSO4 9.671e-004 1.015e-003 -3.015 -2.994 0.021 7.50 - MgSO4 9.444e-004 9.909e-004 -3.025 -3.004 0.021 5.84 - KSO4- 3.419e-005 2.542e-005 -4.466 -4.595 -0.129 (0) - HSO4- 1.753e-008 1.305e-008 -7.756 -7.884 -0.128 40.66 - CaHSO4+ 7.393e-010 5.505e-010 -9.131 -9.259 -0.128 (0) -Si 2.215e-005 - H4SiO4 2.209e-005 2.318e-005 -4.656 -4.635 0.021 52.08 - H3SiO4- 5.791e-008 4.141e-008 -7.237 -7.383 -0.146 28.38 - H2SiO4-2 1.117e-013 3.413e-014 -12.952 -13.467 -0.515 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.97 -5.24 -4.28 CaSO4 - Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -119.28 -122.13 -2.84 CH4 - Chalcedony -1.08 -4.63 -3.55 SiO2 - Chrysotile -6.73 25.47 32.20 Mg3Si2O5(OH)4 - CO2(g) -2.05 -3.51 -1.46 CO2 - Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 - Gypsum -0.67 -5.25 -4.58 CaSO4:2H2O - H2(g) -35.80 -38.90 -3.10 H2 - H2O(g) -1.51 -0.00 1.50 H2O - H2S(g) -118.32 -126.31 -7.99 H2S - Halite -3.46 -1.89 1.57 NaCl - O2(g) -11.69 -14.58 -2.89 O2 - Quartz -0.65 -4.63 -3.98 SiO2 - Sepiolite -6.50 9.26 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -9.40 9.26 18.66 Mg2Si3O7.5OH:3H2O - SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -88.50 -83.61 4.88 S - Sylvite -4.47 -3.57 0.90 KCl - Talc -5.18 16.21 21.40 Mg3Si4O10(OH)2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 5. ------------------------------------- - - TITLE Example 3, part E.--Equilibrate mixture with calcite only. - EQUILIBRIUM_PHASES 2 - Calcite 0.0 - USE solution 3 - END ------ -TITLE ------ - - Example 3, part E.--Equilibrate mixture with calcite only. - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 3. Solution after simulation 3. -Using pure phase assemblage 2. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Calcite 0.00 -8.48 -8.48 1.000e+001 1.000e+001 -8.465e-005 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 3.317e-003 3.317e-003 - Ca 4.443e-003 4.442e-003 - Cl 1.697e-001 1.697e-001 - K 3.173e-003 3.173e-003 - Mg 1.652e-002 1.652e-002 - Na 1.456e-001 1.456e-001 - S 8.777e-003 8.777e-003 - Si 2.215e-005 2.215e-005 - -----------------------------Description of solution---------------------------- - - pH = 7.472 Charge balance - pe = 10.405 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 18719 - Density (g/cm3) = 1.00526 - Volume (L) = 1.00652 - Activity of water = 0.994 - Ionic strength = 2.087e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 3.210e-003 - Total CO2 (mol/kg) = 3.317e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.390e-004 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 - Iterations = 5 - Total H = 1.110132e+002 - Total O = 5.554997e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 4.242e-007 2.984e-007 -6.372 -6.525 -0.153 -3.48 - H+ 4.237e-008 3.372e-008 -7.373 -7.472 -0.099 0.00 - H2O 5.551e+001 9.941e-001 1.744 -0.003 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -122.496 -122.475 0.021 32.22 -C(4) 3.317e-003 - HCO3- 2.489e-003 1.851e-003 -2.604 -2.733 -0.129 25.77 - NaHCO3 4.758e-004 4.992e-004 -3.323 -3.302 0.021 19.41 - MgHCO3+ 1.502e-004 1.074e-004 -3.823 -3.969 -0.146 5.72 - CO2 1.345e-004 1.411e-004 -3.871 -3.850 0.021 30.26 - CaHCO3+ 4.030e-005 3.039e-005 -4.395 -4.517 -0.123 9.88 - MgCO3 1.161e-005 1.219e-005 -4.935 -4.914 0.021 -17.09 - CO3-2 8.421e-006 2.574e-006 -5.075 -5.589 -0.515 -2.44 - CaCO3 5.304e-006 5.565e-006 -5.275 -5.255 0.021 -14.60 - NaCO3- 1.660e-006 1.235e-006 -5.780 -5.908 -0.129 0.26 -Ca 4.443e-003 - Ca+2 4.052e-003 1.287e-003 -2.392 -2.890 -0.498 -17.20 - CaSO4 3.453e-004 3.623e-004 -3.462 -3.441 0.021 7.50 - CaHCO3+ 4.030e-005 3.039e-005 -4.395 -4.517 -0.123 9.88 - CaCO3 5.304e-006 5.565e-006 -5.275 -5.255 0.021 -14.60 - CaOH+ 8.456e-009 6.297e-009 -8.073 -8.201 -0.128 (0) - CaHSO4+ 1.078e-010 8.030e-011 -9.967 -10.095 -0.128 (0) -Cl 1.697e-001 - Cl- 1.697e-001 1.209e-001 -0.770 -0.918 -0.147 18.47 -H(0) 2.373e-039 - H2 1.186e-039 1.245e-039 -38.926 -38.905 0.021 28.61 -K 3.173e-003 - K+ 3.140e-003 2.225e-003 -2.503 -2.653 -0.150 9.35 - KSO4- 3.328e-005 2.475e-005 -4.478 -4.607 -0.129 (0) -Mg 1.652e-002 - Mg+2 1.460e-002 4.961e-003 -1.836 -2.304 -0.469 -20.91 - MgSO4 1.755e-003 1.841e-003 -2.756 -2.735 0.021 5.84 - MgHCO3+ 1.502e-004 1.074e-004 -3.823 -3.969 -0.146 5.72 - MgCO3 1.161e-005 1.219e-005 -4.935 -4.914 0.021 -17.09 - MgOH+ 6.968e-007 5.311e-007 -6.157 -6.275 -0.118 (0) -Na 1.456e-001 - Na+ 1.440e-001 1.074e-001 -0.842 -0.969 -0.127 -0.95 - NaSO4- 1.146e-003 8.519e-004 -2.941 -3.070 -0.129 20.22 - NaHCO3 4.758e-004 4.992e-004 -3.323 -3.302 0.021 19.41 - NaCO3- 1.660e-006 1.235e-006 -5.780 -5.908 -0.129 0.26 - NaOH 3.054e-018 3.204e-018 -17.515 -17.494 0.021 (0) -O(0) 5.068e-015 - O2 2.534e-015 2.659e-015 -14.596 -14.575 0.021 30.40 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -119.479 -119.632 -0.153 21.00 - H2S 0.000e+000 0.000e+000 -120.183 -120.163 0.021 37.16 - S-2 0.000e+000 0.000e+000 -124.546 -125.078 -0.532 (0) -S(6) 8.777e-003 - SO4-2 5.498e-003 1.583e-003 -2.260 -2.801 -0.541 15.62 - MgSO4 1.755e-003 1.841e-003 -2.756 -2.735 0.021 5.84 - NaSO4- 1.146e-003 8.519e-004 -2.941 -3.070 -0.129 20.22 - CaSO4 3.453e-004 3.623e-004 -3.462 -3.441 0.021 7.50 - KSO4- 3.328e-005 2.475e-005 -4.478 -4.607 -0.129 (0) - HSO4- 6.968e-009 5.189e-009 -8.157 -8.285 -0.128 40.66 - CaHSO4+ 1.078e-010 8.030e-011 -9.967 -10.095 -0.128 (0) -Si 2.215e-005 - H4SiO4 2.201e-005 2.309e-005 -4.657 -4.637 0.021 52.08 - H3SiO4- 1.412e-007 1.010e-007 -6.850 -6.996 -0.146 28.37 - H2SiO4-2 6.664e-013 2.037e-013 -12.176 -12.691 -0.515 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -1.41 -5.69 -4.28 CaSO4 - Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -119.63 -122.47 -2.84 CH4 - Chalcedony -1.08 -4.63 -3.55 SiO2 - Chrysotile -3.56 28.64 32.20 Mg3Si2O5(OH)4 - CO2(g) -2.39 -3.85 -1.46 CO2 - Dolomite 0.72 -16.37 -17.09 CaMg(CO3)2 - Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O - H2(g) -35.80 -38.90 -3.10 H2 - H2O(g) -1.51 -0.00 1.50 H2O - H2S(g) -119.11 -127.10 -7.99 H2S - Halite -3.46 -1.89 1.57 NaCl - O2(g) -11.68 -14.58 -2.89 O2 - Quartz -0.65 -4.63 -3.98 SiO2 - Sepiolite -4.39 11.37 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -7.29 11.37 18.66 Mg2Si3O7.5OH:3H2O - SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -89.29 -84.41 4.88 S - Sylvite -4.47 -3.57 0.90 KCl - Talc -2.02 19.38 21.40 Mg3Si4O10(OH)2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 6. ------------------------------------- - -------------------------------- -End of Run after 0.574 Seconds. -------------------------------- - diff --git a/examples_pc/ex4.out b/examples_pc/ex4.out deleted file mode 100644 index d7eff533..00000000 --- a/examples_pc/ex4.out +++ /dev/null @@ -1,489 +0,0 @@ - Input file: ..\examples\ex4 - Output file: ex4.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 4a.--Rainwater evaporation - SOLUTION 1 Precipitation from Central Oklahoma - units mg/L - pH 4.5 # estimated - temp 25.0 - Ca .384 - Mg .043 - Na .141 - K .036 - Cl .236 - C(4) .1 CO2(g) -3.5 - S(6) 1.3 - N(-3) .208 - N(5) .237 - REACTION 1 - H2O -1.0 - 52.73 moles - SAVE solution 2 - END ------ -TITLE ------ - - Example 4a.--Rainwater evaporation - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. Precipitation from Central Oklahoma - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C(4) 1.112e-005 1.112e-005 Equilibrium with CO2(g) - Ca 9.581e-006 9.581e-006 - Cl 6.657e-006 6.657e-006 - K 9.207e-007 9.207e-007 - Mg 1.769e-006 1.769e-006 - N(-3) 1.485e-005 1.485e-005 - N(5) 1.692e-005 1.692e-005 - Na 6.133e-006 6.133e-006 - S(6) 1.353e-005 1.353e-005 - -----------------------------Description of solution---------------------------- - - pH = 4.500 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 17 - Density (g/cm3) = 0.99705 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 8.839e-005 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -3.185e-005 - Total CO2 (mol/kg) = 1.112e-005 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.581e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 20.29 - Iterations = 3 - Total H = 1.110125e+002 - Total O = 5.550634e+001 - ----------------------------------Redox couples--------------------------------- - - Redox couple pe Eh (volts) - - N(-3)/N(5) 9.2667 0.5482 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 3.196e-005 3.162e-005 -4.495 -4.500 -0.005 0.00 - OH- 3.236e-010 3.201e-010 -9.490 -9.495 -0.005 -4.13 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -C(4) 1.112e-005 - CO2 1.096e-005 1.096e-005 -4.960 -4.960 0.000 30.26 - HCO3- 1.558e-007 1.541e-007 -6.807 -6.812 -0.005 24.57 - CaHCO3+ 1.820e-011 1.800e-011 -10.740 -10.745 -0.005 9.65 - MgHCO3+ 3.079e-012 3.046e-012 -11.512 -11.516 -0.005 5.46 - NaHCO3 2.349e-012 2.349e-012 -11.629 -11.629 0.000 19.41 - CO3-2 2.388e-013 2.286e-013 -12.622 -12.641 -0.019 -4.46 - CaCO3 3.515e-015 3.515e-015 -14.454 -14.454 0.000 -14.60 - MgCO3 3.684e-016 3.684e-016 -15.434 -15.434 0.000 -17.09 - NaCO3- 6.262e-018 6.195e-018 -17.203 -17.208 -0.005 -0.68 -Ca 9.581e-006 - Ca+2 9.560e-006 9.153e-006 -5.020 -5.038 -0.019 -18.22 - CaSO4 2.098e-008 2.098e-008 -7.678 -7.678 0.000 7.50 - CaHCO3+ 1.820e-011 1.800e-011 -10.740 -10.745 -0.005 9.65 - CaHSO4+ 4.409e-012 4.361e-012 -11.356 -11.360 -0.005 (0) - CaOH+ 4.856e-014 4.804e-014 -13.314 -13.318 -0.005 (0) - CaCO3 3.515e-015 3.515e-015 -14.454 -14.454 0.000 -14.60 -Cl 6.657e-006 - Cl- 6.657e-006 6.584e-006 -5.177 -5.181 -0.005 18.05 -H(0) 1.416e-020 - H2 7.079e-021 7.079e-021 -20.150 -20.150 0.000 28.61 -K 9.207e-007 - K+ 9.206e-007 9.106e-007 -6.036 -6.041 -0.005 8.99 - KSO4- 8.338e-011 8.248e-011 -10.079 -10.084 -0.005 (0) -Mg 1.769e-006 - Mg+2 1.764e-006 1.689e-006 -5.754 -5.772 -0.019 -21.90 - MgSO4 5.103e-009 5.103e-009 -8.292 -8.292 0.000 5.84 - MgHCO3+ 3.079e-012 3.046e-012 -11.512 -11.516 -0.005 5.46 - MgOH+ 1.960e-013 1.939e-013 -12.708 -12.712 -0.005 (0) - MgCO3 3.684e-016 3.684e-016 -15.434 -15.434 0.000 -17.09 -N(-3) 1.485e-005 - NH4+ 1.485e-005 1.469e-005 -4.828 -4.833 -0.005 17.94 - NH4SO4- 2.465e-009 2.439e-009 -8.608 -8.613 -0.005 (0) - NH3 2.646e-010 2.646e-010 -9.577 -9.577 0.000 24.46 -N(5) 1.692e-005 - NO3- 1.692e-005 1.674e-005 -4.772 -4.776 -0.005 29.51 -Na 6.133e-006 - Na+ 6.133e-006 6.066e-006 -5.212 -5.217 -0.005 -1.41 - NaSO4- 3.962e-010 3.919e-010 -9.402 -9.407 -0.005 18.39 - NaHCO3 2.349e-012 2.349e-012 -11.629 -11.629 0.000 19.41 - NaCO3- 6.262e-018 6.195e-018 -17.203 -17.208 -0.005 -0.68 - NaOH 1.942e-025 1.942e-025 -24.712 -24.712 0.000 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -52.080 -52.080 0.000 30.40 -S(6) 1.353e-005 - SO4-2 1.346e-005 1.289e-005 -4.871 -4.890 -0.019 13.93 - HSO4- 4.007e-008 3.963e-008 -7.397 -7.402 -0.005 40.26 - CaSO4 2.098e-008 2.098e-008 -7.678 -7.678 0.000 7.50 - MgSO4 5.103e-009 5.103e-009 -8.292 -8.292 0.000 5.84 - NH4SO4- 2.465e-009 2.439e-009 -8.608 -8.613 -0.005 (0) - NaSO4- 3.962e-010 3.919e-010 -9.402 -9.407 -0.005 18.39 - KSO4- 8.338e-011 8.248e-011 -10.079 -10.084 -0.005 (0) - CaHSO4+ 4.409e-012 4.361e-012 -11.356 -11.360 -0.005 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -5.65 -9.93 -4.28 CaSO4 - Aragonite -9.34 -17.68 -8.34 CaCO3 - Calcite -9.20 -17.68 -8.48 CaCO3 - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite -19.00 -36.09 -17.09 CaMg(CO3)2 - Gypsum -5.35 -9.93 -4.58 CaSO4:2H2O - H2(g) -17.05 -20.15 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -11.97 -10.40 1.57 NaCl - NH3(g) -11.37 -9.58 1.80 NH3 - O2(g) -49.19 -52.08 -2.89 O2 - Sylvite -12.12 -11.22 0.90 KCl - - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Precipitation from Central Oklahoma -Using reaction 1. - -Reaction 1. - - 5.273e+001 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 2.222e-004 1.112e-005 - Ca 1.916e-004 9.581e-006 - Cl 1.331e-004 6.657e-006 - K 1.841e-005 9.207e-007 - Mg 3.536e-005 1.769e-006 - N 6.352e-004 3.177e-005 - Na 1.226e-004 6.133e-006 - S 2.706e-004 1.353e-005 - -----------------------------Description of solution---------------------------- - - pH = 3.148 Charge balance - pe = 16.529 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 342 - Density (g/cm3) = 0.99709 - Volume (L) = 0.05017 - Activity of water = 1.000 - Ionic strength = 1.531e-003 - Mass of water (kg) = 5.002e-002 - Total alkalinity (eq/kg) = -7.555e-004 - Total CO2 (mol/kg) = 2.222e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.581e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28 - Iterations = 30 - Total H = 5.552525e+000 - Total O = 2.776344e+000 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.405e-004 7.106e-004 -3.130 -3.148 -0.018 0.00 - OH- 1.488e-011 1.424e-011 -10.827 -10.846 -0.019 -4.10 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -136.686 -136.685 0.000 32.22 -C(4) 2.222e-004 - CO2 2.221e-004 2.222e-004 -3.653 -3.653 0.000 30.26 - HCO3- 1.451e-007 1.390e-007 -6.838 -6.857 -0.019 24.60 - CaHCO3+ 2.895e-010 2.774e-010 -9.538 -9.557 -0.019 9.68 - MgHCO3+ 4.865e-011 4.657e-011 -10.313 -10.332 -0.019 5.48 - NaHCO3 4.095e-011 4.097e-011 -10.388 -10.388 0.000 19.41 - CO3-2 1.090e-014 9.176e-015 -13.963 -14.037 -0.075 -4.34 - CaCO3 2.409e-015 2.410e-015 -14.618 -14.618 0.000 -14.60 - MgCO3 2.505e-016 2.506e-016 -15.601 -15.601 0.000 -17.09 - NaCO3- 5.019e-018 4.807e-018 -17.299 -17.318 -0.019 -0.65 -Ca 1.916e-004 - Ca+2 1.857e-004 1.564e-004 -3.731 -3.806 -0.075 -18.12 - CaSO4 5.802e-006 5.804e-006 -5.236 -5.236 0.000 7.50 - CaHSO4+ 2.832e-008 2.711e-008 -7.548 -7.567 -0.019 (0) - CaHCO3+ 2.895e-010 2.774e-010 -9.538 -9.557 -0.019 9.68 - CaOH+ 3.814e-014 3.651e-014 -13.419 -13.438 -0.019 (0) - CaCO3 2.409e-015 2.410e-015 -14.618 -14.618 0.000 -14.60 -Cl 1.331e-004 - Cl- 1.331e-004 1.274e-004 -3.876 -3.895 -0.019 18.08 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.506 -42.506 0.000 28.61 -K 1.841e-005 - K+ 1.838e-005 1.759e-005 -4.736 -4.755 -0.019 9.02 - KSO4- 2.693e-008 2.580e-008 -7.570 -7.588 -0.019 (0) -Mg 3.536e-005 - Mg+2 3.396e-005 2.863e-005 -4.469 -4.543 -0.074 -21.80 - MgSO4 1.400e-006 1.401e-006 -5.854 -5.854 0.000 5.84 - MgHCO3+ 4.865e-011 4.657e-011 -10.313 -10.332 -0.019 5.48 - MgOH+ 1.526e-013 1.462e-013 -12.817 -12.835 -0.018 (0) - MgCO3 2.505e-016 2.506e-016 -15.601 -15.601 0.000 -17.09 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -48.437 -48.457 -0.019 17.97 - NH4SO4- 0.000e+000 0.000e+000 -51.008 -51.027 -0.019 (0) - NH3 0.000e+000 0.000e+000 -54.553 -54.553 0.000 24.46 -N(0) 4.751e-004 - N2 2.375e-004 2.376e-004 -3.624 -3.624 0.000 29.29 -N(3) 2.623e-015 - NO2- 2.623e-015 2.510e-015 -14.581 -14.600 -0.019 24.97 -N(5) 1.601e-004 - NO3- 1.601e-004 1.532e-004 -3.796 -3.815 -0.019 29.54 -Na 1.226e-004 - Na+ 1.225e-004 1.173e-004 -3.912 -3.931 -0.019 -1.38 - NaSO4- 1.281e-007 1.227e-007 -6.892 -6.911 -0.019 18.45 - NaHCO3 4.095e-011 4.097e-011 -10.388 -10.388 0.000 19.41 - NaCO3- 5.019e-018 4.807e-018 -17.299 -17.318 -0.019 -0.65 - NaOH 1.670e-025 1.671e-025 -24.777 -24.777 0.000 (0) -O(0) 8.551e-008 - O2 4.276e-008 4.277e-008 -7.369 -7.369 0.000 30.40 -S(-2) 0.000e+000 - H2S 0.000e+000 0.000e+000 -126.808 -126.808 0.000 37.16 - HS- 0.000e+000 0.000e+000 -130.582 -130.601 -0.019 20.61 - S-2 0.000e+000 0.000e+000 -140.296 -140.371 -0.075 (0) -S(6) 2.706e-004 - SO4-2 2.481e-004 2.087e-004 -3.605 -3.680 -0.075 14.04 - HSO4- 1.507e-005 1.442e-005 -4.822 -4.841 -0.019 40.28 - CaSO4 5.802e-006 5.804e-006 -5.236 -5.236 0.000 7.50 - MgSO4 1.400e-006 1.401e-006 -5.854 -5.854 0.000 5.84 - NaSO4- 1.281e-007 1.227e-007 -6.892 -6.911 -0.019 18.45 - CaHSO4+ 2.832e-008 2.711e-008 -7.548 -7.567 -0.019 (0) - KSO4- 2.693e-008 2.580e-008 -7.570 -7.588 -0.019 (0) - NH4SO4- 0.000e+000 0.000e+000 -51.008 -51.027 -0.019 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -3.21 -7.49 -4.28 CaSO4 - Aragonite -9.51 -17.84 -8.34 CaCO3 - Calcite -9.36 -17.84 -8.48 CaCO3 - CH4(g) -133.84 -136.69 -2.84 CH4 - CO2(g) -2.19 -3.65 -1.46 CO2 - Dolomite -19.33 -36.42 -17.09 CaMg(CO3)2 - Gypsum -2.91 -7.49 -4.58 CaSO4:2H2O - H2(g) -39.40 -42.51 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -125.76 -133.75 -7.99 H2S - Halite -9.40 -7.83 1.57 NaCl - N2(g) -0.45 -3.62 -3.18 N2 - NH3(g) -56.35 -54.55 1.80 NH3 - O2(g) -4.48 -7.37 -2.89 O2 - Sulfur -92.33 -87.45 4.88 S - Sylvite -9.55 -8.65 0.90 KCl - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - TITLE Example 4b.--Factor of 20 more solution - MIX - 2 20. - SAVE solution 3 - END ------ -TITLE ------ - - Example 4b.--Factor of 20 more solution - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using mix 1. - -Mixture 1. - - 2.000e+001 Solution 2 Solution after simulation 1. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 2.222e-004 2.223e-004 - Ca 1.916e-004 1.916e-004 - Cl 1.331e-004 1.331e-004 - K 1.841e-005 1.841e-005 - Mg 3.536e-005 3.537e-005 - N 6.352e-004 6.354e-004 - Na 1.226e-004 1.227e-004 - S 2.706e-004 2.707e-004 - -----------------------------Description of solution---------------------------- - - pH = 3.148 Charge balance - pe = 16.529 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 342 - Density (g/cm3) = 0.99709 - Volume (L) = 1.00335 - Activity of water = 1.000 - Ionic strength = 1.531e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -7.555e-004 - Total CO2 (mol/kg) = 2.222e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 5.162e-004 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28 - Iterations = 6 - Total H = 1.110505e+002 - Total O = 5.552688e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.405e-004 7.106e-004 -3.130 -3.148 -0.018 0.00 - OH- 1.488e-011 1.424e-011 -10.827 -10.846 -0.019 -4.10 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -136.686 -136.685 0.000 32.22 -C(4) 2.222e-004 - CO2 2.221e-004 2.222e-004 -3.653 -3.653 0.000 30.26 - HCO3- 1.451e-007 1.390e-007 -6.838 -6.857 -0.019 24.60 - CaHCO3+ 2.895e-010 2.774e-010 -9.538 -9.557 -0.019 9.68 - MgHCO3+ 4.865e-011 4.657e-011 -10.313 -10.332 -0.019 5.48 - NaHCO3 4.095e-011 4.097e-011 -10.388 -10.388 0.000 19.41 - CO3-2 1.090e-014 9.176e-015 -13.963 -14.037 -0.075 -4.34 - CaCO3 2.409e-015 2.410e-015 -14.618 -14.618 0.000 -14.60 - MgCO3 2.505e-016 2.506e-016 -15.601 -15.601 0.000 -17.09 - NaCO3- 5.019e-018 4.807e-018 -17.299 -17.318 -0.019 -0.65 -Ca 1.916e-004 - Ca+2 1.857e-004 1.564e-004 -3.731 -3.806 -0.075 -18.12 - CaSO4 5.802e-006 5.804e-006 -5.236 -5.236 0.000 7.50 - CaHSO4+ 2.832e-008 2.711e-008 -7.548 -7.567 -0.019 (0) - CaHCO3+ 2.895e-010 2.774e-010 -9.538 -9.557 -0.019 9.68 - CaOH+ 3.814e-014 3.651e-014 -13.419 -13.438 -0.019 (0) - CaCO3 2.409e-015 2.410e-015 -14.618 -14.618 0.000 -14.60 -Cl 1.331e-004 - Cl- 1.331e-004 1.274e-004 -3.876 -3.895 -0.019 18.08 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.506 -42.506 0.000 28.61 -K 1.841e-005 - K+ 1.838e-005 1.759e-005 -4.736 -4.755 -0.019 9.02 - KSO4- 2.693e-008 2.580e-008 -7.570 -7.588 -0.019 (0) -Mg 3.536e-005 - Mg+2 3.396e-005 2.863e-005 -4.469 -4.543 -0.074 -21.80 - MgSO4 1.400e-006 1.401e-006 -5.854 -5.854 0.000 5.84 - MgHCO3+ 4.865e-011 4.657e-011 -10.313 -10.332 -0.019 5.48 - MgOH+ 1.526e-013 1.462e-013 -12.817 -12.835 -0.018 (0) - MgCO3 2.505e-016 2.506e-016 -15.601 -15.601 0.000 -17.09 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -48.437 -48.457 -0.019 17.97 - NH4SO4- 0.000e+000 0.000e+000 -51.008 -51.027 -0.019 (0) - NH3 0.000e+000 0.000e+000 -54.553 -54.553 0.000 24.46 -N(0) 4.751e-004 - N2 2.375e-004 2.376e-004 -3.624 -3.624 0.000 29.29 -N(3) 2.623e-015 - NO2- 2.623e-015 2.510e-015 -14.581 -14.600 -0.019 24.97 -N(5) 1.601e-004 - NO3- 1.601e-004 1.532e-004 -3.796 -3.815 -0.019 29.54 -Na 1.226e-004 - Na+ 1.225e-004 1.173e-004 -3.912 -3.931 -0.019 -1.38 - NaSO4- 1.281e-007 1.227e-007 -6.892 -6.911 -0.019 18.45 - NaHCO3 4.095e-011 4.097e-011 -10.388 -10.388 0.000 19.41 - NaCO3- 5.019e-018 4.807e-018 -17.299 -17.318 -0.019 -0.65 - NaOH 1.670e-025 1.671e-025 -24.777 -24.777 0.000 (0) -O(0) 8.551e-008 - O2 4.276e-008 4.277e-008 -7.369 -7.369 0.000 30.40 -S(-2) 0.000e+000 - H2S 0.000e+000 0.000e+000 -126.808 -126.808 0.000 37.16 - HS- 0.000e+000 0.000e+000 -130.582 -130.601 -0.019 20.61 - S-2 0.000e+000 0.000e+000 -140.296 -140.371 -0.075 (0) -S(6) 2.706e-004 - SO4-2 2.481e-004 2.087e-004 -3.605 -3.680 -0.075 14.04 - HSO4- 1.507e-005 1.442e-005 -4.822 -4.841 -0.019 40.28 - CaSO4 5.802e-006 5.804e-006 -5.236 -5.236 0.000 7.50 - MgSO4 1.400e-006 1.401e-006 -5.854 -5.854 0.000 5.84 - NaSO4- 1.281e-007 1.227e-007 -6.892 -6.911 -0.019 18.45 - CaHSO4+ 2.832e-008 2.711e-008 -7.548 -7.567 -0.019 (0) - KSO4- 2.693e-008 2.580e-008 -7.570 -7.588 -0.019 (0) - NH4SO4- 0.000e+000 0.000e+000 -51.008 -51.027 -0.019 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -3.21 -7.49 -4.28 CaSO4 - Aragonite -9.51 -17.84 -8.34 CaCO3 - Calcite -9.36 -17.84 -8.48 CaCO3 - CH4(g) -133.84 -136.69 -2.84 CH4 - CO2(g) -2.19 -3.65 -1.46 CO2 - Dolomite -19.33 -36.42 -17.09 CaMg(CO3)2 - Gypsum -2.91 -7.49 -4.58 CaSO4:2H2O - H2(g) -39.40 -42.51 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -125.76 -133.75 -7.99 H2S - Halite -9.40 -7.83 1.57 NaCl - N2(g) -0.45 -3.62 -3.18 N2 - NH3(g) -56.35 -54.55 1.80 NH3 - O2(g) -4.48 -7.37 -2.89 O2 - Sulfur -92.33 -87.45 4.88 S - Sylvite -9.55 -8.65 0.90 KCl - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - -------------------------------- -End of Run after 0.563 Seconds. -------------------------------- - diff --git a/examples_pc/ex5.out b/examples_pc/ex5.out deleted file mode 100644 index a959ac7c..00000000 --- a/examples_pc/ex5.out +++ /dev/null @@ -1,1162 +0,0 @@ - Input file: ..\examples\ex5 - Output file: ex5.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 5.--Add oxygen, equilibrate with pyrite, calcite, and goethite. - SOLUTION 1 PURE WATER - pH 7.0 - temp 25.0 - EQUILIBRIUM_PHASES 1 - Pyrite 0.0 - Goethite 0.0 - Calcite 0.0 - CO2(g) -3.5 - Gypsum 0.0 0.0 - REACTION 1 - O2 1.0 - NaCl 0.5 - 0.0 0.001 0.005 0.01 0.03 0.05 - SELECTED_OUTPUT - file ex5.sel - totals Cl - si Gypsum - equilibrium_phases pyrite goethite calcite CO2(g) gypsum - USER_GRAPH Example 5 - -headings Pyrite Goethite Calcite CO2(g) Gypsum SI_Gypsum - -chart_title "Pyrite Oxidation" - -axis_titles "O2 added, in millimoles" "Millimoles dissolved" "Saturation index" - 10 x = RXN * 1e3 - 20 PLOT_XY x, 1e3 * (10 - EQUI("Pyrite")), symbol = Plus - 30 PLOT_XY x, 1e3 * (10 - EQUI("Goethite")), symbol = Plus - 40 PLOT_XY x, 1e3 * (10 - EQUI("Calcite")), symbol = Plus - 50 PLOT_XY x, 1e3 * (10 - EQUI("CO2(g)")), symbol = Plus - 60 PLOT_XY x, 1e3 * (-EQUI("Gypsum")), symbol = Plus, color = Magenta - 70 PLOT_XY x, SI("Gypsum"), y-axis = 2, line_width = 2, symbol = Circle, symbol_size = 8, color = Magenta - END ------ -TITLE ------ - - Example 5.--Add oxygen, equilibrate with pyrite, calcite, and goethite. - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. PURE WATER - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Pure water - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.007e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.217e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 - Iterations = 0 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.013e-007 1.012e-007 -6.995 -6.995 -0.000 -4.14 - H+ 1.001e-007 1.000e-007 -7.000 -7.000 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 0.000 0.000 18.07 -H(0) 1.416e-025 - H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 28.61 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -22.05 -25.15 -3.10 H2 - H2O(g) -1.50 0.00 1.50 H2O - O2(g) -39.19 -42.08 -2.89 O2 - - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 0.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - NaCl 0.50000 - O2 1.00000 - - Relative - Element moles - Cl 0.50000 - Na 0.50000 - O 2.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 -4.902e-004 -Calcite 0.00 -8.48 -8.48 1.000e+001 1.000e+001 -4.964e-004 -Goethite 0.00 -1.00 -1.00 1.000e+001 1.000e+001 1.044e-008 -Gypsum -6.13 -10.71 -4.58 0.000e+000 0 0.000e+000 -Pyrite -0.00 -18.48 -18.48 1.000e+001 1.000e+001 -3.134e-008 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 9.867e-004 9.867e-004 - Ca 4.964e-004 4.964e-004 - Fe 2.090e-008 2.090e-008 - S 6.269e-008 6.269e-008 - -----------------------------Description of solution---------------------------- - - pH = 8.274 Charge balance - pe = -4.936 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 97 - Density (g/cm3) = 0.99711 - Volume (L) = 1.00302 - Activity of water = 1.000 - Ionic strength = 1.472e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 9.928e-004 - Total CO2 (mol/kg) = 9.866e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 14 - Total H = 1.110124e+002 - Total O = 5.550869e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.986e-006 1.902e-006 -5.702 -5.721 -0.019 -4.10 - H+ 5.541e-009 5.321e-009 -8.256 -8.274 -0.018 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -C(-4) 5.365e-008 - CH4 5.365e-008 5.367e-008 -7.270 -7.270 0.000 32.22 -C(4) 9.866e-004 - HCO3- 9.555e-004 9.161e-004 -3.020 -3.038 -0.018 24.60 - CO2 1.096e-005 1.096e-005 -4.960 -4.960 0.000 30.26 - CO3-2 9.558e-006 8.074e-006 -5.020 -5.093 -0.073 -4.35 - CaCO3 5.563e-006 5.565e-006 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 5.001e-006 4.795e-006 -5.301 -5.319 -0.018 9.68 - FeCO3 2.639e-009 2.640e-009 -8.579 -8.578 0.000 (0) - FeHCO3+ 1.303e-009 1.249e-009 -8.885 -8.904 -0.019 (0) -Ca 4.964e-004 - Ca+2 4.858e-004 4.103e-004 -3.314 -3.387 -0.073 -18.12 - CaCO3 5.563e-006 5.565e-006 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 5.001e-006 4.795e-006 -5.301 -5.319 -0.018 9.68 - CaOH+ 1.336e-008 1.280e-008 -7.874 -7.893 -0.019 (0) - CaSO4 3.492e-009 3.493e-009 -8.457 -8.457 0.000 7.50 - CaHSO4+ 1.275e-016 1.222e-016 -15.894 -15.913 -0.019 (0) -Fe(2) 2.090e-008 - Fe+2 1.612e-008 1.363e-008 -7.793 -7.866 -0.073 -22.11 - FeCO3 2.639e-009 2.640e-009 -8.579 -8.578 0.000 (0) - FeHCO3+ 1.303e-009 1.249e-009 -8.885 -8.904 -0.019 (0) - FeOH+ 8.450e-010 8.100e-010 -9.073 -9.092 -0.018 (0) - Fe(OH)2 1.295e-012 1.296e-012 -11.888 -11.888 0.000 (0) - FeSO4 1.160e-013 1.160e-013 -12.936 -12.935 0.000 (0) - Fe(OH)3- 9.437e-015 9.046e-015 -14.025 -14.044 -0.018 (0) - Fe(HS)2 6.248e-017 6.250e-017 -16.204 -16.204 0.000 (0) - FeHSO4+ 4.236e-021 4.058e-021 -20.373 -20.392 -0.019 (0) - Fe(HS)3- 1.612e-023 1.544e-023 -22.793 -22.811 -0.019 (0) -Fe(3) 3.364e-014 - Fe(OH)3 2.753e-014 2.754e-014 -13.560 -13.560 0.000 (0) - Fe(OH)4- 4.924e-015 4.720e-015 -14.308 -14.326 -0.018 (0) - Fe(OH)2+ 1.187e-015 1.138e-015 -14.926 -14.944 -0.018 (0) - FeOH+2 2.166e-020 1.828e-020 -19.664 -19.738 -0.074 (0) - Fe+3 2.169e-026 1.507e-026 -25.664 -25.822 -0.158 (0) - FeSO4+ 8.251e-030 7.909e-030 -29.083 -29.102 -0.018 (0) - Fe(SO4)2- 8.646e-036 8.283e-036 -35.063 -35.082 -0.019 (0) - FeHSO4+2 1.338e-037 1.127e-037 -36.874 -36.948 -0.074 (0) - Fe2(OH)2+4 1.786e-038 8.996e-039 -37.748 -38.046 -0.298 (0) - Fe3(OH)4+5 0.000e+000 0.000e+000 -50.204 -50.670 -0.466 (0) -H(0) 2.991e-010 - H2 1.495e-010 1.496e-010 -9.825 -9.825 0.000 28.61 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -72.730 -72.730 0.000 30.40 -S(-2) 2.474e-009 - HS- 2.368e-009 2.268e-009 -8.626 -8.644 -0.019 20.61 - H2S 1.055e-010 1.055e-010 -9.977 -9.977 0.000 37.16 - S-2 6.100e-014 5.149e-014 -13.215 -13.288 -0.074 (0) - Fe(HS)2 6.248e-017 6.250e-017 -16.204 -16.204 0.000 (0) - Fe(HS)3- 1.612e-023 1.544e-023 -22.793 -22.811 -0.019 (0) -S(6) 6.022e-008 - SO4-2 5.672e-008 4.787e-008 -7.246 -7.320 -0.074 14.04 - CaSO4 3.492e-009 3.493e-009 -8.457 -8.457 0.000 7.50 - FeSO4 1.160e-013 1.160e-013 -12.936 -12.935 0.000 (0) - HSO4- 2.585e-014 2.477e-014 -13.588 -13.606 -0.019 40.28 - CaHSO4+ 1.275e-016 1.222e-016 -15.894 -15.913 -0.019 (0) - FeHSO4+ 4.236e-021 4.058e-021 -20.373 -20.392 -0.019 (0) - FeSO4+ 8.251e-030 7.909e-030 -29.083 -29.102 -0.018 (0) - Fe(SO4)2- 8.646e-036 8.283e-036 -35.063 -35.082 -0.019 (0) - FeHSO4+2 1.338e-037 1.127e-037 -36.874 -36.948 -0.074 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -6.43 -10.71 -4.28 CaSO4 - Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -4.43 -7.27 -2.84 CH4 - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 - FeS(ppt) -4.32 -8.24 -3.92 FeS - Goethite 0.00 -1.00 -1.00 FeOOH - Gypsum -6.13 -10.71 -4.58 CaSO4:2H2O - H2(g) -6.72 -9.83 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -8.93 -16.92 -7.99 H2S - Hematite 2.01 -2.00 -4.01 Fe2O3 - Mackinawite -3.59 -8.24 -4.65 FeS - Melanterite -12.98 -15.19 -2.21 FeSO4:7H2O - O2(g) -69.84 -72.73 -2.89 O2 - Pyrite -0.00 -18.48 -18.48 FeS2 - Siderite -2.07 -12.96 -10.89 FeCO3 - Sulfur -8.18 -3.30 4.88 S - - -Reaction step 2. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 1.000e-003 moles of the following reaction have been added: - - Relative - Reactant moles - - NaCl 0.50000 - O2 1.00000 - - Relative - Element moles - Cl 0.50000 - Na 0.50000 - O 2.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 1.391e-004 -Calcite 0.00 -8.48 -8.48 1.000e+001 9.999e+000 -9.301e-004 -Goethite -0.00 -1.00 -1.00 1.000e+001 1.000e+001 2.667e-004 -Gypsum -2.01 -6.59 -4.58 0.000e+000 0 0.000e+000 -Pyrite 0.00 -18.48 -18.48 1.000e+001 1.000e+001 -2.667e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 7.910e-004 7.910e-004 - Ca 9.301e-004 9.301e-004 - Cl 5.000e-004 5.000e-004 - Fe 1.015e-008 1.015e-008 - Na 5.000e-004 5.000e-004 - S 5.333e-004 5.333e-004 - -----------------------------Description of solution---------------------------- - - pH = 8.166 Charge balance - pe = -4.280 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 257 - Density (g/cm3) = 0.99719 - Volume (L) = 1.00305 - Activity of water = 1.000 - Ionic strength = 3.617e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 7.936e-004 - Total CO2 (mol/kg) = 7.910e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 - Total H = 1.110122e+002 - Total O = 5.551020e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.583e-006 1.482e-006 -5.800 -5.829 -0.029 -4.08 - H+ 7.251e-009 6.829e-009 -8.140 -8.166 -0.026 0.00 - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -C(-4) 2.201e-012 - CH4 2.201e-012 2.203e-012 -11.657 -11.657 0.000 32.22 -C(4) 7.910e-004 - HCO3- 7.608e-004 7.138e-004 -3.119 -3.146 -0.028 24.63 - CO2 1.095e-005 1.096e-005 -4.961 -4.960 0.000 30.26 - CaHCO3+ 6.555e-006 6.154e-006 -5.183 -5.211 -0.027 9.70 - CO3-2 6.327e-006 4.902e-006 -5.199 -5.310 -0.111 -4.26 - CaCO3 5.560e-006 5.565e-006 -5.255 -5.255 0.000 -14.60 - NaHCO3 8.366e-007 8.373e-007 -6.077 -6.077 0.000 19.41 - NaCO3- 1.090e-008 1.023e-008 -7.963 -7.990 -0.028 -0.63 - FeCO3 7.462e-010 7.468e-010 -9.127 -9.127 0.000 (0) - FeHCO3+ 4.840e-010 4.533e-010 -9.315 -9.344 -0.028 (0) -Ca 9.301e-004 - Ca+2 8.728e-004 6.758e-004 -3.059 -3.170 -0.111 -18.05 - CaSO4 4.522e-005 4.526e-005 -4.345 -4.344 0.000 7.50 - CaHCO3+ 6.555e-006 6.154e-006 -5.183 -5.211 -0.027 9.70 - CaCO3 5.560e-006 5.565e-006 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.753e-008 1.642e-008 -7.756 -7.785 -0.028 (0) - CaHSO4+ 2.169e-012 2.032e-012 -11.664 -11.692 -0.028 (0) -Cl 5.000e-004 - Cl- 5.000e-004 4.682e-004 -3.301 -3.330 -0.029 18.10 - FeCl+ 4.382e-012 4.105e-012 -11.358 -11.387 -0.028 (0) - FeCl+2 5.824e-028 4.503e-028 -27.235 -27.346 -0.112 (0) - FeCl2+ 1.004e-030 9.418e-031 -29.998 -30.026 -0.028 (0) - FeCl3 4.406e-035 4.409e-035 -34.356 -34.356 0.000 (0) -Fe(2) 1.015e-008 - Fe+2 8.176e-009 6.351e-009 -8.087 -8.197 -0.110 -22.04 - FeCO3 7.462e-010 7.468e-010 -9.127 -9.127 0.000 (0) - FeHCO3+ 4.840e-010 4.533e-010 -9.315 -9.344 -0.028 (0) - FeSO4 4.250e-010 4.254e-010 -9.372 -9.371 0.000 (0) - FeOH+ 3.136e-010 2.941e-010 -9.504 -9.532 -0.028 (0) - FeCl+ 4.382e-012 4.105e-012 -11.358 -11.387 -0.028 (0) - Fe(OH)2 3.662e-013 3.665e-013 -12.436 -12.436 0.000 (0) - Fe(OH)3- 2.126e-015 1.994e-015 -14.672 -14.700 -0.028 (0) - FeHSO4+ 2.038e-017 1.909e-017 -16.691 -16.719 -0.028 (0) - Fe(HS)2 4.999e-018 5.003e-018 -17.301 -17.301 0.000 (0) - Fe(HS)3- 5.467e-025 5.121e-025 -24.262 -24.291 -0.028 (0) -Fe(3) 3.299e-014 - Fe(OH)3 2.752e-014 2.754e-014 -13.560 -13.560 0.000 (0) - Fe(OH)4- 3.920e-015 3.678e-015 -14.407 -14.434 -0.028 (0) - Fe(OH)2+ 1.556e-015 1.460e-015 -14.808 -14.836 -0.028 (0) - FeOH+2 3.894e-020 3.011e-020 -19.410 -19.521 -0.112 (0) - FeSO4+ 1.403e-025 1.315e-025 -24.853 -24.881 -0.028 (0) - Fe+3 5.464e-026 3.185e-026 -25.262 -25.497 -0.234 (0) - Fe(SO4)2- 1.157e-027 1.084e-027 -26.937 -26.965 -0.028 (0) - FeCl+2 5.824e-028 4.503e-028 -27.235 -27.346 -0.112 (0) - FeCl2+ 1.004e-030 9.418e-031 -29.998 -30.026 -0.028 (0) - FeHSO4+2 3.124e-033 2.405e-033 -32.505 -32.619 -0.114 (0) - FeCl3 4.406e-035 4.409e-035 -34.356 -34.356 0.000 (0) - Fe2(OH)2+4 6.943e-038 2.441e-038 -37.158 -37.613 -0.454 (0) - Fe3(OH)4+5 0.000e+000 0.000e+000 -49.419 -50.128 -0.709 (0) -H(0) 2.393e-011 - H2 1.196e-011 1.197e-011 -10.922 -10.922 0.000 28.61 -Na 5.000e-004 - Na+ 4.982e-004 4.670e-004 -3.303 -3.331 -0.028 -1.36 - NaSO4- 9.396e-007 8.815e-007 -6.027 -6.055 -0.028 18.50 - NaHCO3 8.366e-007 8.373e-007 -6.077 -6.077 0.000 19.41 - NaCO3- 1.090e-008 1.023e-008 -7.963 -7.990 -0.028 -0.63 - NaOH 6.916e-020 6.921e-020 -19.160 -19.160 0.000 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -70.537 -70.536 0.000 30.40 -S(-2) 1.060e-009 - HS- 1.004e-009 9.401e-010 -8.998 -9.027 -0.029 20.63 - H2S 5.608e-011 5.613e-011 -10.251 -10.251 0.000 37.16 - S-2 2.150e-014 1.663e-014 -13.668 -13.779 -0.112 (0) - Fe(HS)2 4.999e-018 5.003e-018 -17.301 -17.301 0.000 (0) - Fe(HS)3- 5.467e-025 5.121e-025 -24.262 -24.291 -0.028 (0) -S(6) 5.333e-004 - SO4-2 4.872e-004 3.766e-004 -3.312 -3.424 -0.112 14.12 - CaSO4 4.522e-005 4.526e-005 -4.345 -4.344 0.000 7.50 - NaSO4- 9.396e-007 8.815e-007 -6.027 -6.055 -0.028 18.50 - FeSO4 4.250e-010 4.254e-010 -9.372 -9.371 0.000 (0) - HSO4- 2.669e-010 2.500e-010 -9.574 -9.602 -0.028 40.30 - CaHSO4+ 2.169e-012 2.032e-012 -11.664 -11.692 -0.028 (0) - FeHSO4+ 2.038e-017 1.909e-017 -16.691 -16.719 -0.028 (0) - FeSO4+ 1.403e-025 1.315e-025 -24.853 -24.881 -0.028 (0) - Fe(SO4)2- 1.157e-027 1.084e-027 -26.937 -26.965 -0.028 (0) - FeHSO4+2 3.124e-033 2.405e-033 -32.505 -32.619 -0.114 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -2.32 -6.59 -4.28 CaSO4 - Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -8.81 -11.66 -2.84 CH4 - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 - FeS(ppt) -5.14 -9.06 -3.92 FeS - Goethite -0.00 -1.00 -1.00 FeOOH - Gypsum -2.01 -6.59 -4.58 CaSO4:2H2O - H2(g) -7.82 -10.92 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -9.20 -17.19 -7.99 H2S - Halite -8.23 -6.66 1.57 NaCl - Hematite 2.01 -2.00 -4.01 Fe2O3 - Mackinawite -4.41 -9.06 -4.65 FeS - Melanterite -9.41 -11.62 -2.21 FeSO4:7H2O - O2(g) -67.64 -70.54 -2.89 O2 - Pyrite 0.00 -18.48 -18.48 FeS2 - Siderite -2.62 -13.51 -10.89 FeCO3 - Sulfur -7.36 -2.48 4.88 S - - -Reaction step 3. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 5.000e-003 moles of the following reaction have been added: - - Relative - Reactant moles - - NaCl 0.50000 - O2 1.00000 - - Relative - Element moles - Cl 0.50000 - Na 0.50000 - O 2.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 2.393e-003 -Calcite 0.00 -8.48 -8.48 1.000e+001 9.997e+000 -2.939e-003 -Goethite 0.00 -1.00 -1.00 1.000e+001 1.000e+001 1.333e-003 -Gypsum -1.05 -5.63 -4.58 0.000e+000 0 0.000e+000 -Pyrite 0.00 -18.48 -18.48 1.000e+001 9.999e+000 -1.333e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.462e-004 5.462e-004 - Ca 2.939e-003 2.939e-003 - Cl 2.500e-003 2.500e-003 - Fe 2.185e-008 2.185e-008 - Na 2.500e-003 2.500e-003 - S 2.667e-003 2.667e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.975 Charge balance - pe = -3.961 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 863 - Density (g/cm3) = 0.99755 - Volume (L) = 1.00319 - Activity of water = 1.000 - Ionic strength = 1.226e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.451e-004 - Total CO2 (mol/kg) = 5.462e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.215e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 - Total H = 1.110111e+002 - Total O = 5.551758e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.073e-006 9.562e-007 -5.969 -6.019 -0.050 -4.02 - H+ 1.167e-008 1.058e-008 -7.933 -7.975 -0.043 0.00 - H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 -C(-4) 2.066e-013 - CH4 2.066e-013 2.071e-013 -12.685 -12.684 0.001 32.22 -C(4) 5.462e-004 - HCO3- 5.134e-004 4.605e-004 -3.290 -3.337 -0.047 24.71 - CO2 1.093e-005 1.096e-005 -4.961 -4.960 0.001 30.26 - CaHCO3+ 1.061e-005 9.538e-006 -4.974 -5.021 -0.046 9.73 - CaCO3 5.549e-006 5.565e-006 -5.256 -5.255 0.001 -14.60 - CO3-2 3.151e-006 2.040e-006 -5.501 -5.690 -0.189 -4.06 - NaHCO3 2.560e-006 2.567e-006 -5.592 -5.591 0.001 19.41 - NaCO3- 2.255e-008 2.023e-008 -7.647 -7.694 -0.047 -0.56 - FeHCO3+ 5.853e-010 5.229e-010 -9.233 -9.282 -0.049 (0) - FeCO3 5.542e-010 5.558e-010 -9.256 -9.255 0.001 (0) -Ca 2.939e-003 - Ca+2 2.509e-003 1.623e-003 -2.600 -2.790 -0.189 -17.90 - CaSO4 4.139e-004 4.151e-004 -3.383 -3.382 0.001 7.50 - CaHCO3+ 1.061e-005 9.538e-006 -4.974 -5.021 -0.046 9.73 - CaCO3 5.549e-006 5.565e-006 -5.256 -5.255 0.001 -14.60 - CaOH+ 2.849e-008 2.545e-008 -7.545 -7.594 -0.049 (0) - CaHSO4+ 3.232e-011 2.888e-011 -10.491 -10.539 -0.049 (0) -Cl 2.500e-003 - Cl- 2.500e-003 2.230e-003 -2.602 -2.652 -0.050 18.15 - FeCl+ 3.912e-011 3.495e-011 -10.408 -10.457 -0.049 (0) - FeCl+2 1.240e-026 7.986e-027 -25.907 -26.098 -0.191 (0) - FeCl2+ 8.880e-029 7.955e-029 -28.052 -28.099 -0.048 (0) - FeCl3 1.769e-032 1.774e-032 -31.752 -31.751 0.001 (0) -Fe(2) 2.185e-008 - Fe+2 1.740e-008 1.135e-008 -7.759 -7.945 -0.185 -21.89 - FeSO4 2.895e-009 2.903e-009 -8.538 -8.537 0.001 (0) - FeHCO3+ 5.853e-010 5.229e-010 -9.233 -9.282 -0.049 (0) - FeCO3 5.542e-010 5.558e-010 -9.256 -9.255 0.001 (0) - FeOH+ 3.787e-010 3.392e-010 -9.422 -9.470 -0.048 (0) - FeCl+ 3.912e-011 3.495e-011 -10.408 -10.457 -0.049 (0) - Fe(OH)2 2.720e-013 2.727e-013 -12.565 -12.564 0.001 (0) - Fe(OH)3- 1.069e-015 9.573e-016 -14.971 -15.019 -0.048 (0) - FeHSO4+ 2.261e-016 2.020e-016 -15.646 -15.695 -0.049 (0) - Fe(HS)2 2.762e-018 2.770e-018 -17.559 -17.557 0.001 (0) - Fe(HS)3- 1.767e-025 1.578e-025 -24.753 -24.802 -0.049 (0) -Fe(3) 3.263e-014 - Fe(OH)3 2.746e-014 2.754e-014 -13.561 -13.560 0.001 (0) - Fe(OH)4- 2.645e-015 2.372e-015 -14.578 -14.625 -0.047 (0) - Fe(OH)2+ 2.523e-015 2.263e-015 -14.598 -14.645 -0.047 (0) - FeOH+2 1.123e-019 7.234e-020 -18.950 -19.141 -0.191 (0) - FeSO4+ 2.087e-024 1.870e-024 -23.680 -23.728 -0.048 (0) - Fe+3 2.864e-025 1.186e-025 -24.543 -24.926 -0.383 (0) - Fe(SO4)2- 6.582e-026 5.881e-026 -25.182 -25.231 -0.049 (0) - FeCl+2 1.240e-026 7.986e-027 -25.907 -26.098 -0.191 (0) - FeCl2+ 8.880e-029 7.955e-029 -28.052 -28.099 -0.048 (0) - FeHSO4+2 8.318e-032 5.299e-032 -31.080 -31.276 -0.196 (0) - FeCl3 1.769e-032 1.774e-032 -31.752 -31.751 0.001 (0) - Fe2(OH)2+4 8.552e-037 1.408e-037 -36.068 -36.851 -0.783 (0) - Fe3(OH)4+5 0.000e+000 0.000e+000 -47.953 -49.177 -1.224 (0) -H(0) 1.322e-011 - H2 6.611e-012 6.630e-012 -11.180 -11.178 0.001 28.61 -Na 2.500e-003 - Na+ 2.480e-003 2.219e-003 -2.606 -2.654 -0.048 -1.30 - NaSO4- 1.783e-005 1.599e-005 -4.749 -4.796 -0.047 18.64 - NaHCO3 2.560e-006 2.567e-006 -5.592 -5.591 0.001 19.41 - NaCO3- 2.255e-008 2.023e-008 -7.647 -7.694 -0.047 -0.56 - NaOH 2.116e-019 2.122e-019 -18.674 -18.673 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -70.024 -70.023 0.001 30.40 -S(-2) 6.354e-010 - HS- 5.871e-010 5.232e-010 -9.231 -9.281 -0.050 20.68 - H2S 4.828e-011 4.841e-011 -10.316 -10.315 0.001 37.16 - S-2 9.271e-015 5.971e-015 -14.033 -14.224 -0.191 (0) - Fe(HS)2 2.762e-018 2.770e-018 -17.559 -17.557 0.001 (0) - Fe(HS)3- 1.767e-025 1.578e-025 -24.753 -24.802 -0.049 (0) -S(6) 2.667e-003 - SO4-2 2.235e-003 1.438e-003 -2.651 -2.842 -0.192 14.31 - CaSO4 4.139e-004 4.151e-004 -3.383 -3.382 0.001 7.50 - NaSO4- 1.783e-005 1.599e-005 -4.749 -4.796 -0.047 18.64 - FeSO4 2.895e-009 2.903e-009 -8.538 -8.537 0.001 (0) - HSO4- 1.656e-009 1.479e-009 -8.781 -8.830 -0.049 40.35 - CaHSO4+ 3.232e-011 2.888e-011 -10.491 -10.539 -0.049 (0) - FeHSO4+ 2.261e-016 2.020e-016 -15.646 -15.695 -0.049 (0) - FeSO4+ 2.087e-024 1.870e-024 -23.680 -23.728 -0.048 (0) - Fe(SO4)2- 6.582e-026 5.881e-026 -25.182 -25.231 -0.049 (0) - FeHSO4+2 8.318e-032 5.299e-032 -31.080 -31.276 -0.196 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -1.35 -5.63 -4.28 CaSO4 - Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -9.84 -12.68 -2.84 CH4 - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 - FeS(ppt) -5.34 -9.25 -3.92 FeS - Goethite 0.00 -1.00 -1.00 FeOOH - Gypsum -1.05 -5.63 -4.58 CaSO4:2H2O - H2(g) -8.08 -11.18 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -9.26 -17.26 -7.99 H2S - Halite -6.88 -5.31 1.57 NaCl - Hematite 2.01 -2.00 -4.01 Fe2O3 - Mackinawite -4.60 -9.25 -4.65 FeS - Melanterite -8.58 -10.79 -2.21 FeSO4:7H2O - O2(g) -67.13 -70.02 -2.89 O2 - Pyrite 0.00 -18.48 -18.48 FeS2 - Siderite -2.75 -13.64 -10.89 FeCO3 - Sulfur -7.17 -2.29 4.88 S - - -Reaction step 4. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 1.000e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - NaCl 0.50000 - O2 1.00000 - - Relative - Element moles - Cl 0.50000 - Na 0.50000 - O 2.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.001e+001 5.103e-003 -Calcite 0.00 -8.48 -8.48 1.000e+001 9.994e+000 -5.561e-003 -Goethite 0.00 -1.00 -1.00 1.000e+001 1.000e+001 2.667e-003 -Gypsum -0.64 -5.22 -4.58 0.000e+000 0 0.000e+000 -Pyrite 0.00 -18.48 -18.48 1.000e+001 9.997e+000 -2.667e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 4.580e-004 4.580e-004 - Ca 5.561e-003 5.561e-003 - Cl 5.000e-003 5.000e-003 - Fe 3.546e-008 3.546e-008 - Na 5.000e-003 5.000e-003 - S 5.333e-003 5.333e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.877 Charge balance - pe = -3.807 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1546 - Density (g/cm3) = 0.99801 - Volume (L) = 1.00339 - Activity of water = 1.000 - Ionic strength = 2.255e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 4.558e-004 - Total CO2 (mol/kg) = 4.580e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 - Total H = 1.110098e+002 - Total O = 5.552736e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 8.853e-007 7.617e-007 -6.053 -6.118 -0.065 -3.97 - H+ 1.501e-008 1.328e-008 -7.824 -7.877 -0.053 0.00 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07 -C(-4) 7.412e-014 - CH4 7.412e-014 7.451e-014 -13.130 -13.128 0.002 32.22 -C(4) 4.580e-004 - HCO3- 4.217e-004 3.668e-004 -3.375 -3.436 -0.060 24.78 - CaHCO3+ 1.372e-005 1.197e-005 -4.863 -4.922 -0.059 9.76 - CO2 1.090e-005 1.096e-005 -4.962 -4.960 0.002 30.26 - CaCO3 5.536e-006 5.565e-006 -5.257 -5.255 0.002 -14.60 - NaHCO3 3.925e-006 3.945e-006 -5.406 -5.404 0.002 19.41 - CO3-2 2.261e-006 1.295e-006 -5.646 -5.888 -0.242 -3.89 - NaCO3- 2.847e-008 2.477e-008 -7.546 -7.606 -0.060 -0.49 - FeHCO3+ 6.680e-010 5.776e-010 -9.175 -9.238 -0.063 (0) - FeCO3 4.866e-010 4.892e-010 -9.313 -9.311 0.002 (0) -Ca 5.561e-003 - Ca+2 4.466e-003 2.558e-003 -2.350 -2.592 -0.242 -17.79 - CaSO4 1.077e-003 1.082e-003 -2.968 -2.966 0.002 7.50 - CaHCO3+ 1.372e-005 1.197e-005 -4.863 -4.922 -0.059 9.76 - CaCO3 5.536e-006 5.565e-006 -5.257 -5.255 0.002 -14.60 - CaOH+ 3.694e-008 3.194e-008 -7.432 -7.496 -0.063 (0) - CaHSO4+ 1.093e-010 9.449e-011 -9.961 -10.025 -0.063 (0) -Cl 5.000e-003 - Cl- 5.000e-003 4.309e-003 -2.301 -2.366 -0.065 18.19 - FeCl+ 1.083e-010 9.366e-011 -9.965 -10.028 -0.063 (0) - FeCl+2 5.375e-026 3.052e-026 -25.270 -25.515 -0.246 (0) - FeCl2+ 6.768e-028 5.876e-028 -27.170 -27.231 -0.061 (0) - FeCl3 2.519e-031 2.532e-031 -30.599 -30.597 0.002 (0) -Fe(2) 3.546e-008 - Fe+2 2.713e-008 1.575e-008 -7.566 -7.803 -0.236 -21.79 - FeSO4 6.627e-009 6.662e-009 -8.179 -8.176 0.002 (0) - FeHCO3+ 6.680e-010 5.776e-010 -9.175 -9.238 -0.063 (0) - FeCO3 4.866e-010 4.892e-010 -9.313 -9.311 0.002 (0) - FeOH+ 4.316e-010 3.747e-010 -9.365 -9.426 -0.061 (0) - FeCl+ 1.083e-010 9.366e-011 -9.965 -10.028 -0.063 (0) - Fe(OH)2 2.388e-013 2.400e-013 -12.622 -12.620 0.002 (0) - Fe(OH)3- 7.730e-016 6.711e-016 -15.112 -15.173 -0.061 (0) - FeHSO4+ 6.727e-016 5.816e-016 -15.172 -15.235 -0.063 (0) - Fe(HS)2 2.134e-018 2.145e-018 -17.671 -17.669 0.002 (0) - Fe(HS)3- 1.056e-025 9.133e-026 -24.976 -25.039 -0.063 (0) -Fe(3) 3.283e-014 - Fe(OH)3 2.739e-014 2.753e-014 -13.562 -13.560 0.002 (0) - Fe(OH)2+ 3.264e-015 2.840e-015 -14.486 -14.547 -0.060 (0) - Fe(OH)4- 2.172e-015 1.890e-015 -14.663 -14.724 -0.060 (0) - FeOH+2 2.007e-019 1.140e-019 -18.697 -18.943 -0.246 (0) - FeSO4+ 7.048e-024 6.119e-024 -23.152 -23.213 -0.061 (0) - Fe+3 7.040e-025 2.345e-025 -24.152 -24.630 -0.477 (0) - Fe(SO4)2- 3.683e-025 3.185e-025 -24.434 -24.497 -0.063 (0) - FeCl+2 5.375e-026 3.052e-026 -25.270 -25.515 -0.246 (0) - FeCl2+ 6.768e-028 5.876e-028 -27.170 -27.231 -0.061 (0) - FeHSO4+2 3.893e-031 2.176e-031 -30.410 -30.662 -0.253 (0) - FeCl3 2.519e-031 2.532e-031 -30.599 -30.597 0.002 (0) - Fe2(OH)2+4 3.579e-036 3.496e-037 -35.446 -36.456 -1.010 (0) - Fe3(OH)4+5 0.000e+000 0.000e+000 -47.105 -48.683 -1.578 (0) -H(0) 1.021e-011 - H2 5.107e-012 5.134e-012 -11.292 -11.290 0.002 28.61 -Na 5.000e-003 - Na+ 4.938e-003 4.282e-003 -2.306 -2.368 -0.062 -1.26 - NaSO4- 5.868e-005 5.105e-005 -4.231 -4.292 -0.060 18.77 - NaHCO3 3.925e-006 3.945e-006 -5.406 -5.404 0.002 19.41 - NaCO3- 2.847e-008 2.477e-008 -7.546 -7.606 -0.060 -0.49 - NaOH 3.244e-019 3.261e-019 -18.489 -18.487 0.002 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -69.803 -69.801 0.002 30.40 -S(-2) 4.996e-010 - HS- 4.544e-010 3.910e-010 -9.343 -9.408 -0.065 20.71 - H2S 4.517e-011 4.541e-011 -10.345 -10.343 0.002 37.16 - S-2 6.260e-015 3.555e-015 -14.203 -14.449 -0.246 (0) - Fe(HS)2 2.134e-018 2.145e-018 -17.671 -17.669 0.002 (0) - Fe(HS)3- 1.056e-025 9.133e-026 -24.976 -25.039 -0.063 (0) -S(6) 5.333e-003 - SO4-2 4.198e-003 2.379e-003 -2.377 -2.624 -0.247 14.46 - CaSO4 1.077e-003 1.082e-003 -2.968 -2.966 0.002 7.50 - NaSO4- 5.868e-005 5.105e-005 -4.231 -4.292 -0.060 18.77 - FeSO4 6.627e-009 6.662e-009 -8.179 -8.176 0.002 (0) - HSO4- 3.553e-009 3.073e-009 -8.449 -8.512 -0.063 40.39 - CaHSO4+ 1.093e-010 9.449e-011 -9.961 -10.025 -0.063 (0) - FeHSO4+ 6.727e-016 5.816e-016 -15.172 -15.235 -0.063 (0) - FeSO4+ 7.048e-024 6.119e-024 -23.152 -23.213 -0.061 (0) - Fe(SO4)2- 3.683e-025 3.185e-025 -24.434 -24.497 -0.063 (0) - FeHSO4+2 3.893e-031 2.176e-031 -30.410 -30.662 -0.253 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.94 -5.22 -4.28 CaSO4 - Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -10.28 -13.13 -2.84 CH4 - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 - FeS(ppt) -5.42 -9.33 -3.92 FeS - Goethite 0.00 -1.00 -1.00 FeOOH - Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O - H2(g) -8.19 -11.29 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -9.29 -17.28 -7.99 H2S - Halite -6.30 -4.73 1.57 NaCl - Hematite 2.01 -2.00 -4.01 Fe2O3 - Mackinawite -4.69 -9.33 -4.65 FeS - Melanterite -8.22 -10.43 -2.21 FeSO4:7H2O - O2(g) -66.91 -69.80 -2.89 O2 - Pyrite 0.00 -18.48 -18.48 FeS2 - Siderite -2.80 -13.69 -10.89 FeCO3 - Sulfur -7.09 -2.20 4.88 S - - -Reaction step 5. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 3.000e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - NaCl 0.50000 - O2 1.00000 - - Relative - Element moles - Cl 0.50000 - Na 0.50000 - O 2.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.002e+001 1.582e-002 -Calcite 0.00 -8.48 -8.48 1.000e+001 9.984e+000 -1.618e-002 -Goethite 0.00 -1.00 -1.00 1.000e+001 1.001e+001 8.000e-003 -Gypsum -0.01 -4.59 -4.58 0.000e+000 0 0.000e+000 -Pyrite -0.00 -18.48 -18.48 1.000e+001 9.992e+000 -8.000e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 3.596e-004 3.595e-004 - Ca 1.618e-002 1.618e-002 - Cl 1.500e-002 1.500e-002 - Fe 8.321e-008 8.320e-008 - Na 1.500e-002 1.500e-002 - S 1.600e-002 1.600e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.721 Charge balance - pe = -3.568 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 3928 - Density (g/cm3) = 0.99985 - Volume (L) = 1.00420 - Activity of water = 0.999 - Ionic strength = 6.087e-002 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 3.564e-004 - Total CO2 (mol/kg) = 3.596e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.206e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 - Total H = 1.110044e+002 - Total O = 5.556711e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 6.668e-007 5.320e-007 -6.176 -6.274 -0.098 -3.84 - H+ 2.247e-008 1.901e-008 -7.648 -7.721 -0.073 0.00 - H2O 5.551e+001 9.990e-001 1.744 -0.000 0.000 18.07 -C(-4) 1.590e-014 - CH4 1.590e-014 1.613e-014 -13.798 -13.792 0.006 32.22 -C(4) 3.596e-004 - HCO3- 3.134e-004 2.562e-004 -3.504 -3.591 -0.088 25.02 - CaHCO3+ 2.081e-005 1.713e-005 -4.682 -4.766 -0.085 9.81 - CO2 1.081e-005 1.096e-005 -4.966 -4.960 0.006 30.26 - NaHCO3 7.559e-006 7.665e-006 -5.122 -5.115 0.006 19.41 - CaCO3 5.487e-006 5.565e-006 -5.261 -5.255 0.006 -14.60 - CO3-2 1.416e-006 6.323e-007 -5.849 -6.199 -0.350 -3.47 - NaCO3- 4.115e-008 3.364e-008 -7.386 -7.473 -0.088 -0.31 - FeHCO3+ 8.432e-010 6.828e-010 -9.074 -9.166 -0.092 (0) - FeCO3 3.986e-010 4.042e-010 -9.399 -9.393 0.006 (0) -Ca 1.618e-002 - Ca+2 1.168e-002 5.239e-003 -1.933 -2.281 -0.348 -17.57 - CaSO4 4.474e-003 4.537e-003 -2.349 -2.343 0.006 7.50 - CaHCO3+ 2.081e-005 1.713e-005 -4.682 -4.766 -0.085 9.81 - CaCO3 5.487e-006 5.565e-006 -5.261 -5.255 0.006 -14.60 - CaOH+ 5.644e-008 4.571e-008 -7.248 -7.340 -0.092 (0) - CaHSO4+ 6.999e-010 5.668e-010 -9.155 -9.247 -0.092 (0) -Cl 1.500e-002 - Cl- 1.500e-002 1.202e-002 -1.824 -1.920 -0.096 18.27 - FeCl+ 5.461e-010 4.422e-010 -9.263 -9.354 -0.092 (0) - FeCl+2 5.696e-025 2.497e-025 -24.244 -24.603 -0.358 (0) - FeCl2+ 1.648e-026 1.341e-026 -25.783 -25.873 -0.090 (0) - FeCl3 1.589e-029 1.612e-029 -28.799 -28.793 0.006 (0) -Fe(2) 8.321e-008 - Fe+2 5.812e-008 2.665e-008 -7.236 -7.574 -0.339 -21.57 - FeSO4 2.276e-008 2.308e-008 -7.643 -7.637 0.006 (0) - FeHCO3+ 8.432e-010 6.828e-010 -9.074 -9.166 -0.092 (0) - FeCl+ 5.461e-010 4.422e-010 -9.263 -9.354 -0.092 (0) - FeOH+ 5.444e-010 4.430e-010 -9.264 -9.354 -0.090 (0) - FeCO3 3.986e-010 4.042e-010 -9.399 -9.393 0.006 (0) - Fe(OH)2 1.954e-013 1.982e-013 -12.709 -12.703 0.006 (0) - FeHSO4+ 3.560e-015 2.883e-015 -14.449 -14.540 -0.092 (0) - Fe(OH)3- 4.757e-016 3.871e-016 -15.323 -15.412 -0.090 (0) - Fe(HS)2 1.442e-018 1.463e-018 -17.841 -17.835 0.006 (0) - Fe(HS)3- 4.881e-026 3.953e-026 -25.311 -25.403 -0.092 (0) -Fe(3) 3.372e-014 - Fe(OH)3 2.713e-014 2.752e-014 -13.567 -13.560 0.006 (0) - Fe(OH)2+ 4.971e-015 4.063e-015 -14.304 -14.391 -0.088 (0) - Fe(OH)4- 1.614e-015 1.319e-015 -14.792 -14.880 -0.088 (0) - FeOH+2 5.326e-019 2.334e-019 -18.274 -18.632 -0.358 (0) - FeSO4+ 4.514e-023 3.673e-023 -22.345 -22.435 -0.090 (0) - Fe(SO4)2- 4.832e-024 3.913e-024 -23.316 -23.408 -0.092 (0) - Fe+3 3.107e-024 6.878e-025 -23.508 -24.163 -0.655 (0) - FeCl+2 5.696e-025 2.497e-025 -24.244 -24.603 -0.358 (0) - FeCl2+ 1.648e-026 1.341e-026 -25.783 -25.873 -0.090 (0) - FeCl3 1.589e-029 1.612e-029 -28.799 -28.793 0.006 (0) - FeHSO4+2 4.346e-030 1.869e-030 -29.362 -29.728 -0.366 (0) - Fe2(OH)2+4 4.288e-035 1.467e-036 -34.368 -35.834 -1.466 (0) - Fe3(OH)4+5 0.000e+000 0.000e+000 -45.614 -47.905 -2.290 (0) -H(0) 6.904e-012 - H2 3.452e-012 3.501e-012 -11.462 -11.456 0.006 28.61 -Na 1.500e-002 - Na+ 1.464e-002 1.191e-002 -1.835 -1.924 -0.090 -1.16 - NaSO4- 3.556e-004 2.907e-004 -3.449 -3.537 -0.088 19.16 - NaHCO3 7.559e-006 7.665e-006 -5.122 -5.115 0.006 19.41 - NaCO3- 4.115e-008 3.364e-008 -7.386 -7.473 -0.088 -0.31 - NaOH 6.248e-019 6.337e-019 -18.204 -18.198 0.006 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -69.475 -69.469 0.006 30.40 -S(-2) 3.517e-010 - HS- 3.110e-010 2.482e-010 -9.507 -9.605 -0.098 20.81 - H2S 4.066e-011 4.124e-011 -10.391 -10.385 0.006 37.16 - S-2 3.598e-015 1.577e-015 -14.444 -14.802 -0.358 (0) - Fe(HS)2 1.442e-018 1.463e-018 -17.841 -17.835 0.006 (0) - Fe(HS)3- 4.881e-026 3.953e-026 -25.311 -25.403 -0.092 (0) -S(6) 1.600e-002 - SO4-2 1.117e-002 4.870e-003 -1.952 -2.312 -0.361 14.82 - CaSO4 4.474e-003 4.537e-003 -2.349 -2.343 0.006 7.50 - NaSO4- 3.556e-004 2.907e-004 -3.449 -3.537 -0.088 19.16 - FeSO4 2.276e-008 2.308e-008 -7.643 -7.637 0.006 (0) - HSO4- 1.111e-008 8.998e-009 -7.954 -8.046 -0.092 40.47 - CaHSO4+ 6.999e-010 5.668e-010 -9.155 -9.247 -0.092 (0) - FeHSO4+ 3.560e-015 2.883e-015 -14.449 -14.540 -0.092 (0) - FeSO4+ 4.514e-023 3.673e-023 -22.345 -22.435 -0.090 (0) - Fe(SO4)2- 4.832e-024 3.913e-024 -23.316 -23.408 -0.092 (0) - FeHSO4+2 4.346e-030 1.869e-030 -29.362 -29.728 -0.366 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.32 -4.59 -4.28 CaSO4 - Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -10.95 -13.79 -2.84 CH4 - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 - FeS(ppt) -5.54 -9.46 -3.92 FeS - Goethite 0.00 -1.00 -1.00 FeOOH - Gypsum -0.01 -4.59 -4.58 CaSO4:2H2O - H2(g) -8.35 -11.46 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -9.33 -17.33 -7.99 H2S - Halite -5.41 -3.84 1.57 NaCl - Hematite 2.01 -2.00 -4.01 Fe2O3 - Mackinawite -4.81 -9.46 -4.65 FeS - Melanterite -7.68 -9.89 -2.21 FeSO4:7H2O - O2(g) -66.58 -69.47 -2.89 O2 - Pyrite -0.00 -18.48 -18.48 FeS2 - Siderite -2.88 -13.77 -10.89 FeCO3 - Sulfur -6.96 -2.08 4.88 S - - -Reaction step 6. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 5.000e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - NaCl 0.50000 - O2 1.00000 - - Relative - Element moles - Cl 0.50000 - Na 0.50000 - O 2.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.003e+001 2.648e-002 -Calcite -0.00 -8.48 -8.48 1.000e+001 9.973e+000 -2.685e-002 -Goethite -0.00 -1.00 -1.00 1.000e+001 1.001e+001 1.333e-002 -Gypsum 0.00 -4.58 -4.58 0.000e+000 9.552e-003 9.552e-003 -Pyrite 0.00 -18.48 -18.48 1.000e+001 9.987e+000 -1.333e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 3.650e-004 3.648e-004 - Ca 1.730e-002 1.730e-002 - Cl 2.501e-002 2.500e-002 - Fe 8.880e-008 8.876e-008 - Na 2.501e-002 2.500e-002 - S 1.712e-002 1.711e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.715 Charge balance - pe = -3.561 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 5121 - Density (g/cm3) = 1.00041 - Volume (L) = 1.00405 - Activity of water = 0.999 - Ionic strength = 7.438e-002 - Mass of water (kg) = 9.995e-001 - Total alkalinity (eq/kg) = 3.619e-004 - Total CO2 (mol/kg) = 3.650e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.203e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.109609e+002 - Total O = 5.554981e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 6.697e-007 5.248e-007 -6.174 -6.280 -0.106 -3.80 - H+ 2.300e-008 1.926e-008 -7.638 -7.715 -0.077 0.00 - H2O 5.551e+001 9.986e-001 1.744 -0.001 0.000 18.07 -C(-4) 1.532e-014 - CH4 1.532e-014 1.559e-014 -13.815 -13.807 0.007 32.22 -C(4) 3.650e-004 - HCO3- 3.136e-004 2.528e-004 -3.504 -3.597 -0.094 25.09 - CaHCO3+ 2.138e-005 1.736e-005 -4.670 -4.761 -0.090 9.82 - NaHCO3 1.222e-005 1.243e-005 -4.913 -4.906 0.007 19.41 - CO2 1.077e-005 1.096e-005 -4.968 -4.960 0.007 30.26 - CaCO3 5.470e-006 5.565e-006 -5.262 -5.255 0.007 -14.60 - CO3-2 1.459e-006 6.154e-007 -5.836 -6.211 -0.375 -3.35 - NaCO3- 6.678e-008 5.381e-008 -7.175 -7.269 -0.094 -0.25 - FeHCO3+ 8.635e-010 6.892e-010 -9.064 -9.162 -0.098 (0) - FeCO3 3.958e-010 4.026e-010 -9.403 -9.395 0.007 (0) -Ca 1.730e-002 - Ca+2 1.268e-002 5.383e-003 -1.897 -2.269 -0.372 -17.52 - CaSO4 4.601e-003 4.680e-003 -2.337 -2.330 0.007 7.50 - CaHCO3+ 2.138e-005 1.736e-005 -4.670 -4.761 -0.090 9.82 - CaCO3 5.470e-006 5.565e-006 -5.262 -5.255 0.007 -14.60 - CaOH+ 5.803e-008 4.632e-008 -7.236 -7.334 -0.098 (0) - CaHSO4+ 7.423e-010 5.925e-010 -9.129 -9.227 -0.098 (0) -Cl 2.501e-002 - Cl- 2.501e-002 1.970e-002 -1.602 -1.706 -0.104 18.30 - FeCl+ 9.290e-010 7.415e-010 -9.032 -9.130 -0.098 (0) - FeCl+2 1.032e-024 4.262e-025 -23.986 -24.370 -0.384 (0) - FeCl2+ 4.678e-026 3.750e-026 -25.330 -25.426 -0.096 (0) - FeCl3 7.262e-029 7.387e-029 -28.139 -28.132 0.007 (0) -Fe(2) 8.880e-008 - Fe+2 6.274e-008 2.727e-008 -7.202 -7.564 -0.362 -21.52 - FeSO4 2.331e-008 2.371e-008 -7.632 -7.625 0.007 (0) - FeCl+ 9.290e-010 7.415e-010 -9.032 -9.130 -0.098 (0) - FeHCO3+ 8.635e-010 6.892e-010 -9.064 -9.162 -0.098 (0) - FeOH+ 5.578e-010 4.471e-010 -9.253 -9.350 -0.096 (0) - FeCO3 3.958e-010 4.026e-010 -9.403 -9.395 0.007 (0) - Fe(OH)2 1.940e-013 1.973e-013 -12.712 -12.705 0.007 (0) - FeHSO4+ 3.761e-015 3.002e-015 -14.425 -14.523 -0.098 (0) - Fe(OH)3- 4.743e-016 3.801e-016 -15.324 -15.420 -0.096 (0) - Fe(HS)2 1.425e-018 1.450e-018 -17.846 -17.839 0.007 (0) - Fe(HS)3- 4.832e-026 3.857e-026 -25.316 -25.414 -0.098 (0) -Fe(3) 3.376e-014 - Fe(OH)3 2.704e-014 2.751e-014 -13.568 -13.561 0.007 (0) - Fe(OH)2+ 5.110e-015 4.118e-015 -14.292 -14.385 -0.094 (0) - Fe(OH)4- 1.614e-015 1.301e-015 -14.792 -14.886 -0.094 (0) - FeOH+2 5.810e-019 2.398e-019 -18.236 -18.620 -0.384 (0) - FeSO4+ 4.792e-023 3.841e-023 -22.320 -22.416 -0.096 (0) - Fe(SO4)2- 5.148e-024 4.109e-024 -23.288 -23.386 -0.098 (0) - Fe+3 3.534e-024 7.164e-025 -23.452 -24.145 -0.693 (0) - FeCl+2 1.032e-024 4.262e-025 -23.986 -24.370 -0.384 (0) - FeCl2+ 4.678e-026 3.750e-026 -25.330 -25.426 -0.096 (0) - FeCl3 7.262e-029 7.387e-029 -28.139 -28.132 0.007 (0) - FeHSO4+2 4.881e-030 1.981e-030 -29.312 -29.703 -0.392 (0) - Fe2(OH)2+4 5.706e-035 1.548e-036 -34.244 -35.810 -1.567 (0) - Fe3(OH)4+5 0.000e+000 0.000e+000 -45.428 -47.876 -2.448 (0) -H(0) 6.823e-012 - H2 3.412e-012 3.471e-012 -11.467 -11.460 0.007 28.61 -Na 2.501e-002 - Na+ 2.440e-002 1.957e-002 -1.613 -1.708 -0.096 -1.14 - NaSO4- 5.953e-004 4.797e-004 -3.225 -3.319 -0.094 19.27 - NaHCO3 1.222e-005 1.243e-005 -4.913 -4.906 0.007 19.41 - NaCO3- 6.678e-008 5.381e-008 -7.175 -7.269 -0.094 -0.25 - NaOH 1.010e-018 1.027e-018 -17.996 -17.988 0.007 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -69.469 -69.462 0.007 30.40 -S(-2) 3.521e-010 - HS- 3.117e-010 2.443e-010 -9.506 -9.612 -0.106 20.83 - H2S 4.043e-011 4.113e-011 -10.393 -10.386 0.007 37.16 - S-2 3.711e-015 1.532e-015 -14.431 -14.815 -0.384 (0) - Fe(HS)2 1.425e-018 1.450e-018 -17.846 -17.839 0.007 (0) - Fe(HS)3- 4.832e-026 3.857e-026 -25.316 -25.414 -0.098 (0) -S(6) 1.712e-002 - SO4-2 1.193e-002 4.890e-003 -1.923 -2.311 -0.387 14.92 - CaSO4 4.601e-003 4.680e-003 -2.337 -2.330 0.007 7.50 - NaSO4- 5.953e-004 4.797e-004 -3.225 -3.319 -0.094 19.27 - FeSO4 2.331e-008 2.371e-008 -7.632 -7.625 0.007 (0) - HSO4- 1.147e-008 9.156e-009 -7.940 -8.038 -0.098 40.50 - CaHSO4+ 7.423e-010 5.925e-010 -9.129 -9.227 -0.098 (0) - FeHSO4+ 3.761e-015 3.002e-015 -14.425 -14.523 -0.098 (0) - FeSO4+ 4.792e-023 3.841e-023 -22.320 -22.416 -0.096 (0) - Fe(SO4)2- 5.148e-024 4.109e-024 -23.288 -23.386 -0.098 (0) - FeHSO4+2 4.881e-030 1.981e-030 -29.312 -29.703 -0.392 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.30 -4.58 -4.28 CaSO4 - Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite -0.00 -8.48 -8.48 CaCO3 - CH4(g) -10.96 -13.81 -2.84 CH4 - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 - FeS(ppt) -5.55 -9.46 -3.92 FeS - Goethite -0.00 -1.00 -1.00 FeOOH - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -8.36 -11.46 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -9.34 -17.33 -7.99 H2S - Halite -4.98 -3.41 1.57 NaCl - Hematite 2.01 -2.00 -4.01 Fe2O3 - Mackinawite -4.81 -9.46 -4.65 FeS - Melanterite -7.67 -9.88 -2.21 FeSO4:7H2O - O2(g) -66.57 -69.46 -2.89 O2 - Pyrite 0.00 -18.48 -18.48 FeS2 - Siderite -2.89 -13.78 -10.89 FeCO3 - Sulfur -6.96 -2.08 4.88 S - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - -------------------------------- -End of Run after 0.693 Seconds. -------------------------------- - diff --git a/examples_pc/ex5.sel b/examples_pc/ex5.sel deleted file mode 100644 index e662eab9..00000000 --- a/examples_pc/ex5.sel +++ /dev/null @@ -1,8 +0,0 @@ - sim state soln dist_x time step pH pe Cl pyrite d_pyrite goethite d_goethite calcite d_calcite CO2(g) d_CO2(g) gypsum d_gypsum si_Gypsum - 1 i_soln 1 -99 -99 -99 7 4 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -999.9990 - 1 react 1 -99 0 1 8.274 -4.93645 0.0000e+000 1.0000e+001 -3.1345e-008 1.0000e+001 1.0441e-008 9.9995e+000 -4.9642e-004 9.9995e+000 -4.9023e-004 0.0000e+000 0.0000e+000 -6.1259 - 1 react 1 -99 0 2 8.16564 -4.27974 5.0000e-004 9.9997e+000 -2.6667e-004 1.0000e+001 2.6666e-004 9.9991e+000 -9.3011e-004 1.0000e+001 1.3908e-004 0.0000e+000 0.0000e+000 -2.0134 - 1 react 1 -99 0 3 7.97536 -3.96112 2.5000e-003 9.9987e+000 -1.3333e-003 1.0001e+001 1.3333e-003 9.9971e+000 -2.9392e-003 1.0002e+001 2.3930e-003 0.0000e+000 0.0000e+000 -1.0511 - 1 react 1 -99 0 4 7.87669 -3.80692 5.0001e-003 9.9973e+000 -2.6667e-003 1.0003e+001 2.6666e-003 9.9944e+000 -5.5612e-003 1.0005e+001 5.1032e-003 0.0000e+000 0.0000e+000 -0.6351 - 1 react 1 -99 0 5 7.72112 -3.56821 1.5001e-002 9.9920e+000 -8.0000e-003 1.0008e+001 7.9999e-003 9.9838e+000 -1.6178e-002 1.0016e+001 1.5819e-002 0.0000e+000 0.0000e+000 -0.0132 - 1 react 1 -99 0 6 7.71535 -3.56054 2.5012e-002 9.9867e+000 -1.3333e-002 1.0013e+001 1.3333e-002 9.9732e+000 -2.6847e-002 1.0026e+001 2.6483e-002 9.5521e-003 9.5521e-003 0.0000 diff --git a/examples_pc/ex6.out b/examples_pc/ex6.out deleted file mode 100644 index 49f9b9a5..00000000 --- a/examples_pc/ex6.out +++ /dev/null @@ -1,3814 +0,0 @@ - Input file: ..\examples\ex6 - Output file: ex6.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Simulation 6A.--React to phase boundaries. - SOLUTION 1 PURE WATER - pH 7.0 charge - temp 25.0 - PHASES - Gibbsite - Al(OH)3 + 3 H+ = Al+3 + 3 H2O - log_k 8.049 - delta_h -22.792 kcal - Kaolinite - Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3 - log_k 5.708 - delta_h -35.306 kcal - K-mica - KAl3Si3O10(OH)2 + 10 H+ = 3 Al+3 + 3 H4SiO4 + K+ - log_k 12.970 - delta_h -59.377 kcal - K-feldspar - KAlSi3O8 + 4 H2O + 4 H+ = Al+3 + 3 H4SiO4 + K+ - log_k 0.875 - delta_h -12.467 kcal - SELECTED_OUTPUT - file ex6A-B.sel - activities K+ H+ H4SiO4 - si Gibbsite Kaolinite K-mica K-feldspar - equilibrium_phases Gibbsite Kaolinite K-mica K-feldspar - END ------ -TITLE ------ - - Simulation 6A.--React to phase boundaries. - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. PURE WATER - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Pure water - -----------------------------Description of solution---------------------------- - - pH = 6.997 Charge balance - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.006e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 3.040e-017 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.040e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 2 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.006e-007 1.006e-007 -6.997 -6.997 -0.000 -4.14 - H+ 1.006e-007 1.006e-007 -6.997 -6.997 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -H(0) 1.433e-025 - H2 7.166e-026 7.166e-026 -25.145 -25.145 0.000 28.61 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -42.090 -42.090 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -22.04 -25.14 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -39.20 -42.09 -2.89 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - TITLE Simulation 6A1.--Find amount of K-feldspar dissolved to - reach gibbsite saturation. - USE solution 1 - EQUILIBRIUM_PHASES 1 - Gibbsite 0.0 KAlSi3O8 10.0 - Kaolinite 0.0 0.0 - K-mica 0.0 0.0 - K-feldspar 0.0 0.0 - USER_GRAPH 1 Simulation 6 - -headings 6A--Intersections - -chart_title "K-Feldspar Reaction Path" - -axis_titles "Log[H4SiO4]" "Log([K+] / [H+])" - -axis_scale x_axis -8.0 0.0 1 1 - -axis_scale y_axis -1.0 8.0 1 1 - 10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Red, line_w = 0, symbol = Circle, symbol_size = 10 - END ------ -TITLE ------ - - Simulation 6A1.--Find amount of K-feldspar dissolved to - reach gibbsite saturation. - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -0.00 8.05 8.05 - KAlSi3O8 is reactant 1.000e+001 1.000e+001 -2.658e-008 -K-feldspar -14.69 -13.82 0.88 0.000e+000 0 0.000e+000 -K-mica -10.69 2.28 12.97 0.000e+000 0 0.000e+000 -Kaolinite -3.81 1.90 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 2.658e-008 2.658e-008 - K 2.658e-008 2.658e-008 - Si 7.974e-008 7.974e-008 - -----------------------------Description of solution---------------------------- - - pH = 7.004 Charge balance - pe = 10.368 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.267e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.063e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.065e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 10 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.021e-007 1.021e-007 -6.991 -6.991 -0.000 -4.14 - H+ 9.919e-008 9.915e-008 -7.004 -7.004 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 2.658e-008 - Al(OH)4- 2.442e-008 2.441e-008 -7.612 -7.612 -0.000 (0) - Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) - Al(OH)2+ 8.645e-010 8.641e-010 -9.063 -9.063 -0.000 (0) - AlOH+2 1.095e-011 1.093e-011 -10.961 -10.961 -0.001 -27.81 - Al+3 1.095e-013 1.091e-013 -12.960 -12.962 -0.002 -44.55 -H(0) 2.553e-038 - H2 1.276e-038 1.276e-038 -37.894 -37.894 0.000 28.61 -K 2.658e-008 - K+ 2.658e-008 2.657e-008 -7.575 -7.576 -0.000 8.98 -O(0) 5.119e-017 - O2 2.559e-017 2.559e-017 -16.592 -16.592 0.000 30.40 -Si 7.974e-008 - H4SiO4 7.962e-008 7.962e-008 -7.099 -7.099 0.000 52.08 - H3SiO4- 1.184e-010 1.184e-010 -9.926 -9.927 -0.000 27.94 - H2SiO4-2 8.136e-017 8.123e-017 -16.090 -16.090 -0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 - Chalcedony -3.55 -7.10 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 - H2(g) -34.79 -37.89 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -14.69 -13.82 0.88 KAlSi3O8 - K-mica -10.69 2.28 12.97 KAl3Si3O10(OH)2 - Kaolinite -3.81 1.90 5.71 Al2Si2O5(OH)4 - O2(g) -13.70 -16.59 -2.89 O2 - Quartz -3.12 -7.10 -3.98 SiO2 - SiO2(a) -4.39 -7.10 -2.71 SiO2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - - TITLE Simulation 6A2.--Find amount of K-feldspar dissolved to - reach kaolinite saturation. - USE solution 1 - EQUILIBRIUM_PHASES 1 - Gibbsite 0.0 0.0 - Kaolinite 0.0 KAlSi3O8 10.0 - K-mica 0.0 0.0 - K-feldspar 0.0 0.0 - END ------ -TITLE ------ - - Simulation 6A2.--Find amount of K-feldspar dissolved to - reach kaolinite saturation. - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite 0.00 8.05 8.05 0.000e+000 1.785e-006 1.785e-006 -K-feldspar -5.86 -4.99 0.88 0.000e+000 0 0.000e+000 -K-mica -1.86 11.11 12.97 0.000e+000 0 0.000e+000 -Kaolinite 0.00 5.71 5.71 - KAlSi3O8 is reactant 1.000e+001 1.000e+001 -2.178e-006 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 3.935e-007 3.935e-007 - K 2.178e-006 2.178e-006 - Si 6.535e-006 6.535e-006 - -----------------------------Description of solution---------------------------- - - pH = 8.209 Charge balance - pe = 9.163 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 2.185e-006 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 3.359e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.044e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 14 - Total H = 1.110124e+002 - Total O = 5.550623e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.640e-006 1.637e-006 -5.785 -5.786 -0.001 -4.14 - H+ 6.193e-009 6.182e-009 -8.208 -8.209 -0.001 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 3.935e-007 - Al(OH)4- 3.921e-007 3.915e-007 -6.407 -6.407 -0.001 (0) - Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) - Al(OH)2+ 5.397e-011 5.388e-011 -10.268 -10.269 -0.001 (0) - AlOH+2 4.280e-014 4.250e-014 -13.369 -13.372 -0.003 -27.80 - Al+3 2.687e-017 2.645e-017 -16.571 -16.578 -0.007 -44.54 -H(0) 2.557e-038 - H2 1.279e-038 1.279e-038 -37.893 -37.893 0.000 28.61 -K 2.178e-006 - K+ 2.178e-006 2.175e-006 -5.662 -5.663 -0.001 8.98 -O(0) 5.099e-017 - O2 2.550e-017 2.550e-017 -16.594 -16.594 0.000 30.40 -Si 6.535e-006 - H4SiO4 6.383e-006 6.383e-006 -5.195 -5.195 0.000 52.08 - H3SiO4- 1.525e-007 1.522e-007 -6.817 -6.818 -0.001 27.95 - H2SiO4-2 1.687e-012 1.675e-012 -11.773 -11.776 -0.003 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 - Chalcedony -1.64 -5.20 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -34.79 -37.89 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -5.86 -4.99 0.88 KAlSi3O8 - K-mica -1.86 11.11 12.97 KAl3Si3O10(OH)2 - Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -13.70 -16.59 -2.89 O2 - Quartz -1.21 -5.20 -3.98 SiO2 - SiO2(a) -2.48 -5.20 -2.71 SiO2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 4. ------------------------------------- - - TITLE Simulation 6A3.--Find amount of K-feldspar dissolved to - reach K-mica saturation. - USE solution 1 - EQUILIBRIUM_PHASES 1 - Gibbsite 0.0 0.0 - Kaolinite 0.0 0.0 - K-mica 0.0 KAlSi3O8 10.0 - K-feldspar 0.0 0.0 - END ------ -TITLE ------ - - Simulation 6A3.--Find amount of K-feldspar dissolved to - reach K-mica saturation. - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -0.73 7.32 8.05 0.000e+000 0 0.000e+000 -K-feldspar -2.54 -1.67 0.88 0.000e+000 0 0.000e+000 -K-mica -0.00 12.97 12.97 - KAlSi3O8 is reactant 1.000e+001 1.000e+001 -2.010e-005 -Kaolinite -0.00 5.71 5.71 0.000e+000 9.760e-006 9.760e-006 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 5.799e-007 5.799e-007 - K 2.010e-005 2.010e-005 - Si 4.078e-005 4.078e-005 - -----------------------------Description of solution---------------------------- - - pH = 9.107 Charge balance - pe = 8.265 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 4 - Density (g/cm3) = 0.99705 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 2.010e-005 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 2.184e-005 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.180e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 - Total H = 1.110124e+002 - Total O = 5.550629e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.302e-005 1.295e-005 -4.885 -4.888 -0.002 -4.13 - H+ 7.856e-010 7.815e-010 -9.105 -9.107 -0.002 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 5.799e-007 - Al(OH)4- 5.796e-007 5.766e-007 -6.237 -6.239 -0.002 (0) - Al(OH)3 2.391e-010 2.391e-010 -9.621 -9.621 0.000 (0) - Al(OH)2+ 1.275e-012 1.268e-012 -11.895 -11.897 -0.002 (0) - AlOH+2 1.291e-016 1.265e-016 -15.889 -15.898 -0.009 -27.79 - Al+3 1.043e-020 9.949e-021 -19.982 -20.002 -0.020 -44.52 -H(0) 2.557e-038 - H2 1.279e-038 1.279e-038 -37.893 -37.893 0.000 28.61 -K 2.010e-005 - K+ 2.010e-005 2.000e-005 -4.697 -4.699 -0.002 8.98 -O(0) 5.100e-017 - O2 2.550e-017 2.550e-017 -16.593 -16.593 0.000 30.40 -Si 4.078e-005 - H4SiO4 3.428e-005 3.428e-005 -4.465 -4.465 0.000 52.08 - H3SiO4- 6.501e-006 6.468e-006 -5.187 -5.189 -0.002 27.95 - H2SiO4-2 5.748e-010 5.629e-010 -9.240 -9.250 -0.009 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -3.48 7.32 10.80 Al(OH)3 - Chalcedony -0.91 -4.46 -3.55 SiO2 - Gibbsite -0.73 7.32 8.05 Al(OH)3 - H2(g) -34.79 -37.89 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -2.54 -1.67 0.88 KAlSi3O8 - K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -13.70 -16.59 -2.89 O2 - Quartz -0.48 -4.46 -3.98 SiO2 - SiO2(a) -1.75 -4.46 -2.71 SiO2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 5. ------------------------------------- - - TITLE Simulation 6A4.--Find amount of K-feldspar dissolved to - reach K-feldspar saturation. - USE solution 1 - EQUILIBRIUM_PHASES 1 - Gibbsite 0.0 0.0 - Kaolinite 0.0 0.0 - K-mica 0.0 0.0 - K-feldspar 0.0 KAlSi3O8 10.0 - END ------ -TITLE ------ - - Simulation 6A4.--Find amount of K-feldspar dissolved to - reach K-feldspar saturation. - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -2.00 6.05 8.05 0.000e+000 0 0.000e+000 -K-feldspar 0.00 0.88 0.88 - KAlSi3O8 is reactant 1.000e+001 1.000e+001 -1.909e-004 -K-mica 0.00 12.97 12.97 0.000e+000 6.362e-005 6.362e-005 -Kaolinite -0.72 4.99 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 5.973e-008 5.973e-008 - K 1.273e-004 1.273e-004 - Si 3.819e-004 3.819e-004 - -----------------------------Description of solution---------------------------- - - pH = 9.388 Charge balance - pe = 7.984 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 14 - Density (g/cm3) = 0.99707 - Volume (L) = 1.00298 - Activity of water = 1.000 - Ionic strength = 1.273e-004 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.275e-004 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.290e-016 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 15 - Total H = 1.110123e+002 - Total O = 5.550698e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.506e-005 2.474e-005 -4.601 -4.607 -0.006 -4.13 - H+ 4.144e-010 4.092e-010 -9.383 -9.388 -0.006 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 5.973e-008 - Al(OH)4- 5.972e-008 5.895e-008 -7.224 -7.230 -0.006 (0) - Al(OH)3 1.280e-011 1.280e-011 -10.893 -10.893 0.000 (0) - Al(OH)2+ 3.600e-014 3.554e-014 -13.444 -13.449 -0.006 (0) - AlOH+2 1.954e-018 1.855e-018 -17.709 -17.732 -0.023 -27.77 - Al+3 8.576e-023 7.641e-023 -22.067 -22.117 -0.050 -44.46 -H(0) 2.557e-038 - H2 1.278e-038 1.278e-038 -37.893 -37.893 0.000 28.61 -K 1.273e-004 - K+ 1.273e-004 1.256e-004 -3.895 -3.901 -0.006 8.99 -O(0) 5.101e-017 - O2 2.551e-017 2.551e-017 -16.593 -16.593 0.000 30.40 -Si 3.819e-004 - H4SiO4 2.797e-004 2.797e-004 -3.553 -3.553 0.000 52.08 - H3SiO4- 1.021e-004 1.008e-004 -3.991 -3.996 -0.006 27.95 - H2SiO4-2 1.765e-008 1.676e-008 -7.753 -7.776 -0.023 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 - Chalcedony -0.00 -3.55 -3.55 SiO2 - Gibbsite -2.00 6.05 8.05 Al(OH)3 - H2(g) -34.79 -37.89 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar 0.00 0.88 0.88 KAlSi3O8 - K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 - O2(g) -13.70 -16.59 -2.89 O2 - Quartz 0.43 -3.55 -3.98 SiO2 - SiO2(a) -0.84 -3.55 -2.71 SiO2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 6. ------------------------------------- - - TITLE Simulation 6A5.--Find point with kaolinite present, - but no gibbsite. - USE solution 1 - EQUILIBRIUM_PHASES 1 - Gibbsite 0.0 KAlSi3O8 10.0 - Kaolinite 0.0 1.0 - END ------ -TITLE ------ - - Simulation 6A5.--Find point with kaolinite present, - but no gibbsite. - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite 0.00 8.05 8.05 - KAlSi3O8 is reactant 1.000e+001 1.000e+001 -3.025e-006 -Kaolinite -0.00 5.71 5.71 1.000e+000 1.000e+000 1.240e-006 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 5.450e-007 5.450e-007 - K 3.025e-006 3.025e-006 - Si 6.594e-006 6.594e-006 - -----------------------------Description of solution---------------------------- - - pH = 8.351 Charge balance - pe = 9.021 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 3.029e-006 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 4.660e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.602e-016 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 12 - Total H = 1.110124e+002 - Total O = 5.550623e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.274e-006 2.269e-006 -5.643 -5.644 -0.001 -4.14 - H+ 4.469e-009 4.460e-009 -8.350 -8.351 -0.001 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 5.450e-007 - Al(OH)4- 5.437e-007 5.426e-007 -6.265 -6.266 -0.001 (0) - Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) - Al(OH)2+ 3.895e-011 3.887e-011 -10.409 -10.410 -0.001 (0) - AlOH+2 2.230e-014 2.212e-014 -13.652 -13.655 -0.004 -27.80 - Al+3 1.012e-017 9.934e-018 -16.995 -17.003 -0.008 -44.54 -H(0) 2.557e-038 - H2 1.279e-038 1.279e-038 -37.893 -37.893 0.000 28.61 -K 3.025e-006 - K+ 3.025e-006 3.018e-006 -5.519 -5.520 -0.001 8.98 -O(0) 5.099e-017 - O2 2.549e-017 2.549e-017 -16.594 -16.594 0.000 30.40 -Si 6.594e-006 - H4SiO4 6.383e-006 6.383e-006 -5.195 -5.195 0.000 52.08 - H3SiO4- 2.114e-007 2.110e-007 -6.675 -6.676 -0.001 27.95 - H2SiO4-2 3.244e-012 3.218e-012 -11.489 -11.492 -0.004 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 - Chalcedony -1.64 -5.20 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -34.79 -37.89 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -5.58 -4.71 0.88 KAlSi3O8 - K-mica -1.58 11.39 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -13.70 -16.59 -2.89 O2 - Quartz -1.21 -5.20 -3.98 SiO2 - SiO2(a) -2.48 -5.20 -2.71 SiO2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 7. ------------------------------------- - - TITLE Simulation 6A6.--Find point with K-mica present, - but no kaolinite - USE solution 1 - EQUILIBRIUM_PHASES 1 - Kaolinite 0.0 KAlSi3O8 10.0 - K-mica 0.0 1.0 - END ------ -TITLE ------ - - Simulation 6A6.--Find point with K-mica present, - but no kaolinite - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -K-mica -0.00 12.97 12.97 1.000e+000 1.000e+000 1.083e-005 -Kaolinite -0.00 5.71 5.71 - KAlSi3O8 is reactant 1.000e+001 1.000e+001 -3.281e-005 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 3.235e-007 3.235e-007 - K 2.198e-005 2.198e-005 - Si 6.595e-005 6.595e-005 - -----------------------------Description of solution---------------------------- - - pH = 9.068 Charge balance - pe = -3.259 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 3 - Density (g/cm3) = 0.99705 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 2.199e-005 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 2.295e-005 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -6.401e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 12 - Total H = 1.110124e+002 - Total O = 5.550635e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.191e-005 1.184e-005 -4.924 -4.926 -0.002 -4.13 - H+ 8.592e-010 8.545e-010 -9.066 -9.068 -0.002 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 3.235e-007 - Al(OH)4- 3.234e-007 3.216e-007 -6.490 -6.493 -0.002 (0) - Al(OH)3 1.458e-010 1.458e-010 -9.836 -9.836 0.000 (0) - Al(OH)2+ 8.504e-013 8.458e-013 -12.070 -12.073 -0.002 (0) - AlOH+2 9.425e-017 9.222e-017 -16.026 -16.035 -0.009 -27.79 - Al+3 8.331e-021 7.933e-021 -20.079 -20.101 -0.021 -44.52 -H(0) 3.401e-015 - H2 1.701e-015 1.701e-015 -14.769 -14.769 0.000 28.61 -K 2.198e-005 - K+ 2.198e-005 2.186e-005 -4.658 -4.660 -0.002 8.98 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -62.841 -62.841 0.000 30.40 -Si 6.595e-005 - H4SiO4 5.620e-005 5.620e-005 -4.250 -4.250 0.000 52.08 - H3SiO4- 9.751e-006 9.697e-006 -5.011 -5.013 -0.002 27.95 - H2SiO4-2 7.890e-010 7.719e-010 -9.103 -9.112 -0.009 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -3.70 7.10 10.80 Al(OH)3 - Chalcedony -0.70 -4.25 -3.55 SiO2 - Gibbsite -0.94 7.10 8.05 Al(OH)3 - H2(g) -11.67 -14.77 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -2.11 -1.24 0.88 KAlSi3O8 - K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -59.95 -62.84 -2.89 O2 - Quartz -0.27 -4.25 -3.98 SiO2 - SiO2(a) -1.54 -4.25 -2.71 SiO2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 8. ------------------------------------- - - TITLE Simulation 6B.--Path between phase boundaries. - USE solution 1 - EQUILIBRIUM_PHASES 1 - Kaolinite 0.0 0.0 - Gibbsite 0.0 0.0 - K-mica 0.0 0.0 - K-feldspar 0.0 0.0 - REACTION 1 - K-feldspar 1.0 - 0.04 0.08 0.16 0.32 0.64 1.0 2.0 4.0 - 8.0 16.0 32.0 64.0 100 200 umol - USER_GRAPH - -headings 6B--Increments - 10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Blue, line_w = 0, symbol = XCross, symbol_size = 7 - END ------ -TITLE ------ - - Simulation 6B.--Path between phase boundaries. - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 4.000e-008 moles of the following reaction have been added: - - Relative - Reactant moles - - K-feldspar 1.00000 - - Relative - Element moles - Al 1.00000 - K 1.00000 - O 8.00000 - Si 3.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite 0.00 8.05 8.05 0.000e+000 1.200e-008 1.200e-008 -K-feldspar -13.96 -13.08 0.88 0.000e+000 0 0.000e+000 -K-mica -9.96 3.01 12.97 0.000e+000 0 0.000e+000 -Kaolinite -3.45 2.25 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 2.800e-008 2.800e-008 - K 4.000e-008 4.000e-008 - Si 1.200e-007 1.200e-007 - -----------------------------Description of solution---------------------------- - - pH = 7.029 Charge balance - pe = -1.250 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.344e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.240e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.040e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 10 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.083e-007 1.082e-007 -6.965 -6.966 -0.000 -4.14 - H+ 9.354e-008 9.350e-008 -7.029 -7.029 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 2.800e-008 - Al(OH)4- 2.589e-008 2.588e-008 -7.587 -7.587 -0.000 (0) - Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) - Al(OH)2+ 8.152e-010 8.149e-010 -9.089 -9.089 -0.000 (0) - AlOH+2 9.738e-012 9.722e-012 -11.012 -11.012 -0.001 -27.81 - Al+3 9.187e-014 9.151e-014 -13.037 -13.039 -0.002 -44.55 -H(0) 3.920e-015 - H2 1.960e-015 1.960e-015 -14.708 -14.708 0.000 28.61 -K 4.000e-008 - K+ 4.000e-008 3.998e-008 -7.398 -7.398 -0.000 8.98 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -62.965 -62.965 0.000 30.40 -Si 1.200e-007 - H4SiO4 1.198e-007 1.198e-007 -6.922 -6.922 0.000 52.08 - H3SiO4- 1.890e-010 1.889e-010 -9.723 -9.724 -0.000 27.94 - H2SiO4-2 1.377e-016 1.374e-016 -15.861 -15.862 -0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 - Chalcedony -3.37 -6.92 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -11.61 -14.71 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -13.96 -13.08 0.88 KAlSi3O8 - K-mica -9.96 3.01 12.97 KAl3Si3O10(OH)2 - Kaolinite -3.45 2.25 5.71 Al2Si2O5(OH)4 - O2(g) -60.07 -62.96 -2.89 O2 - Quartz -2.94 -6.92 -3.98 SiO2 - SiO2(a) -4.21 -6.92 -2.71 SiO2 - - -Reaction step 2. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 8.000e-008 moles of the following reaction have been added: - - Relative - Reactant moles - - K-feldspar 1.00000 - - Relative - Element moles - Al 1.00000 - K 1.00000 - O 8.00000 - Si 3.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite 0.00 8.05 8.05 0.000e+000 4.731e-008 4.731e-008 -K-feldspar -12.68 -11.81 0.88 0.000e+000 0 0.000e+000 -K-mica -8.68 4.29 12.97 0.000e+000 0 0.000e+000 -Kaolinite -2.85 2.86 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 3.269e-008 3.269e-008 - K 8.000e-008 8.000e-008 - Si 2.400e-007 2.400e-007 - -----------------------------Description of solution---------------------------- - - pH = 7.103 Charge balance - pe = 10.720 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.596e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.781e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.040e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 10 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.284e-007 1.284e-007 -6.891 -6.892 -0.000 -4.14 - H+ 7.888e-008 7.885e-008 -7.103 -7.103 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 3.269e-008 - Al(OH)4- 3.071e-008 3.069e-008 -7.513 -7.513 -0.000 (0) - Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) - Al(OH)2+ 6.875e-010 6.872e-010 -9.163 -9.163 -0.000 (0) - AlOH+2 6.926e-012 6.913e-012 -11.160 -11.160 -0.001 -27.81 - Al+3 5.511e-014 5.487e-014 -13.259 -13.261 -0.002 -44.55 -H(0) 3.203e-039 - H2 1.602e-039 1.602e-039 -38.795 -38.795 0.000 28.61 -K 8.000e-008 - K+ 8.000e-008 7.996e-008 -7.097 -7.097 -0.000 8.98 -O(0) 3.251e-015 - O2 1.625e-015 1.625e-015 -14.789 -14.789 0.000 30.40 -Si 2.400e-007 - H4SiO4 2.396e-007 2.396e-007 -6.621 -6.621 0.000 52.08 - H3SiO4- 4.482e-010 4.480e-010 -9.349 -9.349 -0.000 27.94 - H2SiO4-2 3.872e-016 3.865e-016 -15.412 -15.413 -0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 - Chalcedony -3.07 -6.62 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -35.69 -38.80 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -12.68 -11.81 0.88 KAlSi3O8 - K-mica -8.68 4.29 12.97 KAl3Si3O10(OH)2 - Kaolinite -2.85 2.86 5.71 Al2Si2O5(OH)4 - O2(g) -11.90 -14.79 -2.89 O2 - Quartz -2.64 -6.62 -3.98 SiO2 - SiO2(a) -3.91 -6.62 -2.71 SiO2 - - -Reaction step 3. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 1.600e-007 moles of the following reaction have been added: - - Relative - Reactant moles - - K-feldspar 1.00000 - - Relative - Element moles - Al 1.00000 - K 1.00000 - O 8.00000 - Si 3.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -0.00 8.05 8.05 0.000e+000 1.163e-007 1.163e-007 -K-feldspar -11.34 -10.47 0.88 0.000e+000 0 0.000e+000 -K-mica -7.34 5.63 12.97 0.000e+000 0 0.000e+000 -Kaolinite -2.25 3.46 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 4.369e-008 4.369e-008 - K 1.600e-007 1.600e-007 - Si 4.800e-007 4.800e-007 - -----------------------------Description of solution---------------------------- - - pH = 7.238 Charge balance - pe = -1.232 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 2.183e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 2.911e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.121e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.752e-007 1.751e-007 -6.756 -6.757 -0.000 -4.14 - H+ 5.783e-008 5.780e-008 -7.238 -7.238 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 4.369e-008 - Al(OH)4- 4.190e-008 4.187e-008 -7.378 -7.378 -0.000 (0) - Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) - Al(OH)2+ 5.040e-010 5.037e-010 -9.298 -9.298 -0.000 (0) - AlOH+2 3.723e-012 3.714e-012 -11.429 -11.430 -0.001 -27.81 - Al+3 2.172e-014 2.161e-014 -13.663 -13.665 -0.002 -44.55 -H(0) 1.378e-015 - H2 6.889e-016 6.889e-016 -15.162 -15.162 0.000 28.61 -K 1.600e-007 - K+ 1.600e-007 1.599e-007 -6.796 -6.796 -0.000 8.98 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -62.056 -62.056 0.000 30.40 -Si 4.800e-007 - H4SiO4 4.788e-007 4.788e-007 -6.320 -6.320 0.000 52.08 - H3SiO4- 1.222e-009 1.221e-009 -8.913 -8.913 -0.000 27.94 - H2SiO4-2 1.441e-015 1.438e-015 -14.841 -14.842 -0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 - Chalcedony -2.77 -6.32 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 - H2(g) -12.06 -15.16 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -11.34 -10.47 0.88 KAlSi3O8 - K-mica -7.34 5.63 12.97 KAl3Si3O10(OH)2 - Kaolinite -2.25 3.46 5.71 Al2Si2O5(OH)4 - O2(g) -59.16 -62.06 -2.89 O2 - Quartz -2.34 -6.32 -3.98 SiO2 - SiO2(a) -3.61 -6.32 -2.71 SiO2 - - -Reaction step 4. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 3.200e-007 moles of the following reaction have been added: - - Relative - Reactant moles - - K-feldspar 1.00000 - - Relative - Element moles - Al 1.00000 - K 1.00000 - O 8.00000 - Si 3.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -0.00 8.05 8.05 0.000e+000 2.505e-007 2.505e-007 -K-feldspar -9.93 -9.06 0.88 0.000e+000 0 0.000e+000 -K-mica -5.93 7.04 12.97 0.000e+000 0 0.000e+000 -Kaolinite -1.65 4.06 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 6.953e-008 6.953e-008 - K 3.200e-007 3.200e-007 - Si 9.600e-007 9.600e-007 - -----------------------------Description of solution---------------------------- - - pH = 7.448 Charge balance - pe = -1.590 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 3.560e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.286e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.042e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 10 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.841e-007 2.839e-007 -6.547 -6.547 -0.000 -4.14 - H+ 3.568e-008 3.565e-008 -7.448 -7.448 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 6.953e-008 - Al(OH)4- 6.793e-008 6.788e-008 -7.168 -7.168 -0.000 (0) - Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) - Al(OH)2+ 3.109e-010 3.107e-010 -9.507 -9.508 -0.000 (0) - AlOH+2 1.417e-012 1.413e-012 -11.849 -11.850 -0.001 -27.81 - Al+3 5.105e-015 5.073e-015 -14.292 -14.295 -0.003 -44.55 -H(0) 2.725e-015 - H2 1.363e-015 1.363e-015 -14.866 -14.866 0.000 28.61 -K 3.200e-007 - K+ 3.200e-007 3.198e-007 -6.495 -6.495 -0.000 8.98 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -62.649 -62.649 0.000 30.40 -Si 9.600e-007 - H4SiO4 9.560e-007 9.560e-007 -6.020 -6.020 0.000 52.08 - H3SiO4- 3.957e-009 3.954e-009 -8.403 -8.403 -0.000 27.94 - H2SiO4-2 7.565e-015 7.544e-015 -14.121 -14.122 -0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 - Chalcedony -2.47 -6.02 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 - H2(g) -11.76 -14.87 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -9.93 -9.06 0.88 KAlSi3O8 - K-mica -5.93 7.04 12.97 KAl3Si3O10(OH)2 - Kaolinite -1.65 4.06 5.71 Al2Si2O5(OH)4 - O2(g) -59.76 -62.65 -2.89 O2 - Quartz -2.04 -6.02 -3.98 SiO2 - SiO2(a) -3.31 -6.02 -2.71 SiO2 - - -Reaction step 5. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 6.400e-007 moles of the following reaction have been added: - - Relative - Reactant moles - - K-feldspar 1.00000 - - Relative - Element moles - Al 1.00000 - K 1.00000 - O 8.00000 - Si 3.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite 0.00 8.05 8.05 0.000e+000 5.140e-007 5.140e-007 -K-feldspar -8.47 -7.59 0.88 0.000e+000 0 0.000e+000 -K-mica -4.47 8.50 12.97 0.000e+000 0 0.000e+000 -Kaolinite -1.05 4.66 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 1.260e-007 1.260e-007 - K 6.400e-007 6.400e-007 - Si 1.920e-006 1.920e-006 - -----------------------------Description of solution---------------------------- - - pH = 7.711 Charge balance - pe = -2.002 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 6.596e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.018e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.374e-016 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 10 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 5.207e-007 5.202e-007 -6.283 -6.284 -0.000 -4.14 - H+ 1.948e-008 1.946e-008 -7.711 -7.711 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 1.260e-007 - Al(OH)4- 1.245e-007 1.244e-007 -6.905 -6.905 -0.000 (0) - Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) - Al(OH)2+ 1.697e-010 1.696e-010 -9.770 -9.771 -0.000 (0) - AlOH+2 4.226e-013 4.210e-013 -12.374 -12.376 -0.002 -27.81 - Al+3 8.317e-016 8.246e-016 -15.080 -15.084 -0.004 -44.55 -H(0) 5.420e-015 - H2 2.710e-015 2.710e-015 -14.567 -14.567 0.000 28.61 -K 6.400e-007 - K+ 6.400e-007 6.394e-007 -6.194 -6.194 -0.000 8.98 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -63.246 -63.246 0.000 30.40 -Si 1.920e-006 - H4SiO4 1.906e-006 1.906e-006 -5.720 -5.720 0.000 52.08 - H3SiO4- 1.445e-008 1.444e-008 -7.840 -7.840 -0.000 27.94 - H2SiO4-2 5.068e-014 5.048e-014 -13.295 -13.297 -0.002 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 - Chalcedony -2.17 -5.72 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -11.47 -14.57 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -8.47 -7.59 0.88 KAlSi3O8 - K-mica -4.47 8.50 12.97 KAl3Si3O10(OH)2 - Kaolinite -1.05 4.66 5.71 Al2Si2O5(OH)4 - O2(g) -60.35 -63.25 -2.89 O2 - Quartz -1.74 -5.72 -3.98 SiO2 - SiO2(a) -3.01 -5.72 -2.71 SiO2 - - -Reaction step 6. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 1.000e-006 moles of the following reaction have been added: - - Relative - Reactant moles - - K-feldspar 1.00000 - - Relative - Element moles - Al 1.00000 - K 1.00000 - O 8.00000 - Si 3.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite 0.00 8.05 8.05 0.000e+000 8.097e-007 8.097e-007 -K-feldspar -7.52 -6.64 0.88 0.000e+000 0 0.000e+000 -K-mica -3.52 9.45 12.97 0.000e+000 0 0.000e+000 -Kaolinite -0.67 5.04 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 1.903e-007 1.903e-007 - K 1.000e-006 1.000e-006 - Si 3.000e-006 3.000e-006 - -----------------------------Description of solution---------------------------- - - pH = 7.892 Charge balance - pe = 9.814 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.013e-006 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.571e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.791e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 10 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 7.899e-007 7.890e-007 -6.102 -6.103 -0.001 -4.14 - H+ 1.284e-008 1.283e-008 -7.891 -7.892 -0.001 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 1.903e-007 - Al(OH)4- 1.889e-007 1.887e-007 -6.724 -6.724 -0.001 (0) - Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) - Al(OH)2+ 1.119e-010 1.118e-010 -9.951 -9.952 -0.001 (0) - AlOH+2 1.839e-013 1.830e-013 -12.736 -12.738 -0.002 -27.81 - Al+3 2.388e-016 2.363e-016 -15.622 -15.626 -0.005 -44.55 -H(0) 5.499e-039 - H2 2.749e-039 2.749e-039 -38.561 -38.561 0.000 28.61 -K 1.000e-006 - K+ 1.000e-006 9.988e-007 -6.000 -6.001 -0.001 8.98 -O(0) 1.103e-015 - O2 5.515e-016 5.515e-016 -15.258 -15.258 0.000 30.40 -Si 3.000e-006 - H4SiO4 2.966e-006 2.966e-006 -5.528 -5.528 0.000 52.08 - H3SiO4- 3.413e-008 3.409e-008 -7.467 -7.467 -0.001 27.94 - H2SiO4-2 1.816e-013 1.808e-013 -12.741 -12.743 -0.002 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 - Chalcedony -1.98 -5.53 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -35.46 -38.56 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -7.52 -6.64 0.88 KAlSi3O8 - K-mica -3.52 9.45 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.67 5.04 5.71 Al2Si2O5(OH)4 - O2(g) -12.37 -15.26 -2.89 O2 - Quartz -1.55 -5.53 -3.98 SiO2 - SiO2(a) -2.82 -5.53 -2.71 SiO2 - - -Reaction step 7. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 2.000e-006 moles of the following reaction have been added: - - Relative - Reactant moles - - K-feldspar 1.00000 - - Relative - Element moles - Al 1.00000 - K 1.00000 - O 8.00000 - Si 3.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -0.00 8.05 8.05 0.000e+000 1.636e-006 1.636e-006 -K-feldspar -6.05 -5.17 0.88 0.000e+000 0 0.000e+000 -K-mica -2.04 10.93 12.97 0.000e+000 0 0.000e+000 -Kaolinite -0.07 5.64 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 3.636e-007 3.636e-007 - K 2.000e-006 2.000e-006 - Si 6.000e-006 6.000e-006 - -----------------------------Description of solution---------------------------- - - pH = 8.174 Charge balance - pe = 9.607 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 2.007e-006 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 3.091e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.567e-016 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 11 - Total H = 1.110124e+002 - Total O = 5.550623e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.515e-006 1.512e-006 -5.820 -5.820 -0.001 -4.14 - H+ 6.703e-009 6.692e-009 -8.174 -8.174 -0.001 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 3.636e-007 - Al(OH)4- 3.622e-007 3.616e-007 -6.441 -6.442 -0.001 (0) - Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) - Al(OH)2+ 5.842e-011 5.832e-011 -10.233 -10.234 -0.001 (0) - AlOH+2 5.013e-014 4.980e-014 -13.300 -13.303 -0.003 -27.80 - Al+3 3.406e-017 3.355e-017 -16.468 -16.474 -0.006 -44.54 -H(0) 3.875e-039 - H2 1.937e-039 1.937e-039 -38.713 -38.713 0.000 28.61 -K 2.000e-006 - K+ 2.000e-006 1.997e-006 -5.699 -5.700 -0.001 8.98 -O(0) 2.221e-015 - O2 1.111e-015 1.111e-015 -14.954 -14.954 0.000 30.40 -Si 6.000e-006 - H4SiO4 5.870e-006 5.870e-006 -5.231 -5.231 0.000 52.08 - H3SiO4- 1.296e-007 1.293e-007 -6.888 -6.888 -0.001 27.95 - H2SiO4-2 1.323e-012 1.315e-012 -11.878 -11.881 -0.003 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 - Chalcedony -1.68 -5.23 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 - H2(g) -35.61 -38.71 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -6.05 -5.17 0.88 KAlSi3O8 - K-mica -2.04 10.93 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.07 5.64 5.71 Al2Si2O5(OH)4 - O2(g) -12.06 -14.95 -2.89 O2 - Quartz -1.25 -5.23 -3.98 SiO2 - SiO2(a) -2.52 -5.23 -2.71 SiO2 - - -Reaction step 8. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 4.000e-006 moles of the following reaction have been added: - - Relative - Reactant moles - - K-feldspar 1.00000 - - Relative - Element moles - Al 1.00000 - K 1.00000 - O 8.00000 - Si 3.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -0.11 7.94 8.05 0.000e+000 0 0.000e+000 -K-feldspar -5.11 -4.24 0.88 0.000e+000 0 0.000e+000 -K-mica -1.33 11.64 12.97 0.000e+000 0 0.000e+000 -Kaolinite -0.00 5.71 5.71 0.000e+000 1.714e-006 1.714e-006 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 5.714e-007 5.714e-007 - K 4.000e-006 4.000e-006 - Si 8.571e-006 8.571e-006 - -----------------------------Description of solution---------------------------- - - pH = 8.480 Charge balance - pe = -2.767 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 4.003e-006 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.714e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.400e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 11 - Total H = 1.110124e+002 - Total O = 5.550623e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 3.066e-006 3.059e-006 -5.513 -5.514 -0.001 -4.14 - H+ 3.316e-009 3.309e-009 -8.479 -8.480 -0.001 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 5.714e-007 - Al(OH)4- 5.704e-007 5.690e-007 -6.244 -6.245 -0.001 (0) - Al(OH)3 9.989e-010 9.989e-010 -9.000 -9.000 0.000 (0) - Al(OH)2+ 2.248e-011 2.243e-011 -10.648 -10.649 -0.001 (0) - AlOH+2 9.558e-015 9.469e-015 -14.020 -14.024 -0.004 -27.80 - Al+3 3.221e-018 3.154e-018 -17.492 -17.501 -0.009 -44.54 -H(0) 5.295e-015 - H2 2.648e-015 2.648e-015 -14.577 -14.577 0.000 28.61 -K 4.000e-006 - K+ 4.000e-006 3.991e-006 -5.398 -5.399 -0.001 8.98 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -63.226 -63.226 0.000 30.40 -Si 8.571e-006 - H4SiO4 8.205e-006 8.205e-006 -5.086 -5.086 0.000 52.08 - H3SiO4- 3.665e-007 3.657e-007 -6.436 -6.437 -0.001 27.95 - H2SiO4-2 7.589e-012 7.518e-012 -11.120 -11.124 -0.004 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.86 7.94 10.80 Al(OH)3 - Chalcedony -1.53 -5.09 -3.55 SiO2 - Gibbsite -0.11 7.94 8.05 Al(OH)3 - H2(g) -11.48 -14.58 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -5.11 -4.24 0.88 KAlSi3O8 - K-mica -1.33 11.64 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -60.33 -63.23 -2.89 O2 - Quartz -1.11 -5.09 -3.98 SiO2 - SiO2(a) -2.37 -5.09 -2.71 SiO2 - - -Reaction step 9. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 8.000e-006 moles of the following reaction have been added: - - Relative - Reactant moles - - K-feldspar 1.00000 - - Relative - Element moles - Al 1.00000 - K 1.00000 - O 8.00000 - Si 3.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -0.38 7.67 8.05 0.000e+000 0 0.000e+000 -K-feldspar -3.98 -3.10 0.88 0.000e+000 0 0.000e+000 -K-mica -0.73 12.24 12.97 0.000e+000 0 0.000e+000 -Kaolinite 0.00 5.71 5.71 0.000e+000 3.697e-006 3.697e-006 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 6.057e-007 6.057e-007 - K 8.000e-006 8.000e-006 - Si 1.661e-005 1.661e-005 - -----------------------------Description of solution---------------------------- - - pH = 8.775 Charge balance - pe = 8.985 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 8.002e-006 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 9.817e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.043e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.110124e+002 - Total O = 5.550625e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 6.051e-006 6.031e-006 -5.218 -5.220 -0.001 -4.14 - H+ 1.684e-009 1.678e-009 -8.774 -8.775 -0.001 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 6.057e-007 - Al(OH)4- 6.052e-007 6.032e-007 -6.218 -6.220 -0.001 (0) - Al(OH)3 5.371e-010 5.371e-010 -9.270 -9.270 0.000 (0) - Al(OH)2+ 6.137e-012 6.117e-012 -11.212 -11.213 -0.001 (0) - AlOH+2 1.327e-015 1.310e-015 -14.877 -14.883 -0.006 -27.80 - Al+3 2.280e-019 2.213e-019 -18.642 -18.655 -0.013 -44.53 -H(0) 4.275e-039 - H2 2.137e-039 2.137e-039 -38.670 -38.670 0.000 28.61 -K 8.000e-006 - K+ 8.000e-006 7.974e-006 -5.097 -5.098 -0.001 8.98 -O(0) 1.825e-015 - O2 9.126e-016 9.126e-016 -15.040 -15.040 0.000 30.40 -Si 1.661e-005 - H4SiO4 1.526e-005 1.526e-005 -4.816 -4.816 0.000 52.08 - H3SiO4- 1.345e-006 1.341e-006 -5.871 -5.873 -0.001 27.95 - H2SiO4-2 5.507e-011 5.435e-011 -10.259 -10.265 -0.006 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -3.13 7.67 10.80 Al(OH)3 - Chalcedony -1.27 -4.82 -3.55 SiO2 - Gibbsite -0.38 7.67 8.05 Al(OH)3 - H2(g) -35.57 -38.67 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -3.98 -3.10 0.88 KAlSi3O8 - K-mica -0.73 12.24 12.97 KAl3Si3O10(OH)2 - Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -12.15 -15.04 -2.89 O2 - Quartz -0.84 -4.82 -3.98 SiO2 - SiO2(a) -2.10 -4.82 -2.71 SiO2 - - -Reaction step 10. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 1.600e-005 moles of the following reaction have been added: - - Relative - Reactant moles - - K-feldspar 1.00000 - - Relative - Element moles - Al 1.00000 - K 1.00000 - O 8.00000 - Si 3.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -0.64 7.41 8.05 0.000e+000 0 0.000e+000 -K-feldspar -2.89 -2.01 0.88 0.000e+000 0 0.000e+000 -K-mica -0.17 12.80 12.97 0.000e+000 0 0.000e+000 -Kaolinite 0.00 5.71 5.71 0.000e+000 7.703e-006 7.703e-006 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 5.936e-007 5.936e-007 - K 1.600e-005 1.600e-005 - Si 3.259e-005 3.259e-005 - -----------------------------Description of solution---------------------------- - - pH = 9.031 Charge balance - pe = -3.375 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 3 - Density (g/cm3) = 0.99705 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.600e-005 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.778e-005 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.041e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.110124e+002 - Total O = 5.550628e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.093e-005 1.088e-005 -4.961 -4.963 -0.002 -4.13 - H+ 9.347e-010 9.304e-010 -9.029 -9.031 -0.002 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 5.936e-007 - Al(OH)4- 5.933e-007 5.905e-007 -6.227 -6.229 -0.002 (0) - Al(OH)3 2.915e-010 2.915e-010 -9.535 -9.535 0.000 (0) - Al(OH)2+ 1.849e-012 1.841e-012 -11.733 -11.735 -0.002 (0) - AlOH+2 2.226e-016 2.185e-016 -15.652 -15.661 -0.008 -27.79 - Al+3 2.134e-020 2.046e-020 -19.671 -19.689 -0.018 -44.52 -H(0) 6.880e-015 - H2 3.440e-015 3.440e-015 -14.463 -14.463 0.000 28.61 -K 1.600e-005 - K+ 1.600e-005 1.593e-005 -4.796 -4.798 -0.002 8.98 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -63.453 -63.453 0.000 30.40 -Si 3.259e-005 - H4SiO4 2.812e-005 2.812e-005 -4.551 -4.551 0.000 52.08 - H3SiO4- 4.477e-006 4.456e-006 -5.349 -5.351 -0.002 27.95 - H2SiO4-2 3.319e-010 3.258e-010 -9.479 -9.487 -0.008 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -3.39 7.41 10.80 Al(OH)3 - Chalcedony -1.00 -4.55 -3.55 SiO2 - Gibbsite -0.64 7.41 8.05 Al(OH)3 - H2(g) -11.36 -14.46 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -2.89 -2.01 0.88 KAlSi3O8 - K-mica -0.17 12.80 12.97 KAl3Si3O10(OH)2 - Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -60.56 -63.45 -2.89 O2 - Quartz -0.57 -4.55 -3.98 SiO2 - SiO2(a) -1.84 -4.55 -2.71 SiO2 - - -Reaction step 11. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 3.200e-005 moles of the following reaction have been added: - - Relative - Reactant moles - - K-feldspar 1.00000 - - Relative - Element moles - Al 1.00000 - K 1.00000 - O 8.00000 - Si 3.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -0.93 7.12 8.05 0.000e+000 0 0.000e+000 -K-feldspar -2.14 -1.26 0.88 0.000e+000 0 0.000e+000 -K-mica 0.00 12.97 12.97 0.000e+000 1.014e-005 1.014e-005 -Kaolinite -0.00 5.71 5.71 0.000e+000 6.295e-007 6.295e-007 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 3.338e-007 3.338e-007 - K 2.186e-005 2.186e-005 - Si 6.433e-005 6.433e-005 - -----------------------------Description of solution---------------------------- - - pH = 9.071 Charge balance - pe = 8.470 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 3 - Density (g/cm3) = 0.99705 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 2.187e-005 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 2.287e-005 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 8.617e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 - Total H = 1.110124e+002 - Total O = 5.550635e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.197e-005 1.191e-005 -4.922 -4.924 -0.002 -4.13 - H+ 8.545e-010 8.499e-010 -9.068 -9.071 -0.002 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 3.338e-007 - Al(OH)4- 3.336e-007 3.318e-007 -6.477 -6.479 -0.002 (0) - Al(OH)3 1.496e-010 1.496e-010 -9.825 -9.825 0.000 (0) - Al(OH)2+ 8.678e-013 8.630e-013 -12.062 -12.064 -0.002 (0) - AlOH+2 9.565e-017 9.359e-017 -16.019 -16.029 -0.009 -27.79 - Al+3 8.407e-021 8.007e-021 -20.075 -20.097 -0.021 -44.52 -H(0) 1.177e-038 - H2 5.884e-039 5.884e-039 -38.230 -38.230 0.000 28.61 -K 2.186e-005 - K+ 2.186e-005 2.175e-005 -4.660 -4.663 -0.002 8.98 -O(0) 2.408e-016 - O2 1.204e-016 1.204e-016 -15.919 -15.919 0.000 30.40 -Si 6.433e-005 - H4SiO4 5.478e-005 5.478e-005 -4.261 -4.261 0.000 52.08 - H3SiO4- 9.556e-006 9.504e-006 -5.020 -5.022 -0.002 27.95 - H2SiO4-2 7.774e-010 7.606e-010 -9.109 -9.119 -0.009 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -3.68 7.12 10.80 Al(OH)3 - Chalcedony -0.71 -4.26 -3.55 SiO2 - Gibbsite -0.93 7.12 8.05 Al(OH)3 - H2(g) -35.13 -38.23 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -2.14 -1.26 0.88 KAlSi3O8 - K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -13.03 -15.92 -2.89 O2 - Quartz -0.28 -4.26 -3.98 SiO2 - SiO2(a) -1.55 -4.26 -2.71 SiO2 - - -Reaction step 12. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 6.400e-005 moles of the following reaction have been added: - - Relative - Reactant moles - - K-feldspar 1.00000 - - Relative - Element moles - Al 1.00000 - K 1.00000 - O 8.00000 - Si 3.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -1.35 6.70 8.05 0.000e+000 0 0.000e+000 -K-feldspar -1.30 -0.42 0.88 0.000e+000 0 0.000e+000 -K-mica 0.00 12.97 12.97 0.000e+000 2.127e-005 2.127e-005 -Kaolinite -0.29 5.41 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 1.804e-007 1.804e-007 - K 4.273e-005 4.273e-005 - Si 1.282e-004 1.282e-004 - -----------------------------Description of solution---------------------------- - - pH = 9.223 Charge balance - pe = 8.396 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 6 - Density (g/cm3) = 0.99705 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 4.273e-005 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 4.327e-005 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -9.748e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.110124e+002 - Total O = 5.550647e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.704e-005 1.692e-005 -4.768 -4.772 -0.003 -4.13 - H+ 6.029e-010 5.984e-010 -9.220 -9.223 -0.003 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 1.804e-007 - Al(OH)4- 1.804e-007 1.790e-007 -6.744 -6.747 -0.003 (0) - Al(OH)3 5.684e-011 5.684e-011 -10.245 -10.245 0.000 (0) - Al(OH)2+ 2.326e-013 2.308e-013 -12.633 -12.637 -0.003 (0) - AlOH+2 1.816e-017 1.762e-017 -16.741 -16.754 -0.013 -27.79 - Al+3 1.136e-021 1.062e-021 -20.945 -20.974 -0.029 -44.50 -H(0) 8.193e-039 - H2 4.096e-039 4.096e-039 -38.388 -38.388 0.000 28.61 -K 4.273e-005 - K+ 4.273e-005 4.240e-005 -4.369 -4.373 -0.003 8.99 -O(0) 4.969e-016 - O2 2.484e-016 2.484e-016 -15.605 -15.605 0.000 30.40 -Si 1.282e-004 - H4SiO4 1.027e-004 1.027e-004 -3.989 -3.989 0.000 52.08 - H3SiO4- 2.550e-005 2.530e-005 -4.594 -4.597 -0.003 27.95 - H2SiO4-2 2.965e-009 2.877e-009 -8.528 -8.541 -0.013 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -4.10 6.70 10.80 Al(OH)3 - Chalcedony -0.44 -3.99 -3.55 SiO2 - Gibbsite -1.35 6.70 8.05 Al(OH)3 - H2(g) -35.29 -38.39 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -1.30 -0.42 0.88 KAlSi3O8 - K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.29 5.41 5.71 Al2Si2O5(OH)4 - O2(g) -12.71 -15.60 -2.89 O2 - Quartz -0.01 -3.99 -3.98 SiO2 - SiO2(a) -1.28 -3.99 -2.71 SiO2 - - -Reaction step 13. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 1.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - K-feldspar 1.00000 - - Relative - Element moles - Al 1.00000 - K 1.00000 - O 8.00000 - Si 3.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -1.62 6.43 8.05 0.000e+000 0 0.000e+000 -K-feldspar -0.76 0.11 0.88 0.000e+000 0 0.000e+000 -K-mica 0.00 12.97 12.97 0.000e+000 3.329e-005 3.329e-005 -Kaolinite -0.48 5.23 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 1.175e-007 1.175e-007 - K 6.671e-005 6.671e-005 - Si 2.001e-004 2.001e-004 - -----------------------------Description of solution---------------------------- - - pH = 9.303 Charge balance - pe = -3.515 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 8 - Density (g/cm3) = 0.99706 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 6.671e-005 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 6.706e-005 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.245e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 - Total H = 1.110124e+002 - Total O = 5.550662e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.052e-005 2.033e-005 -4.688 -4.692 -0.004 -4.13 - H+ 5.026e-010 4.979e-010 -9.299 -9.303 -0.004 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 1.175e-007 - Al(OH)4- 1.174e-007 1.163e-007 -6.930 -6.934 -0.004 (0) - Al(OH)3 3.073e-011 3.073e-011 -10.512 -10.512 0.000 (0) - Al(OH)2+ 1.049e-013 1.039e-013 -12.979 -12.984 -0.004 (0) - AlOH+2 6.853e-018 6.599e-018 -17.164 -17.181 -0.016 -27.78 - Al+3 3.599e-022 3.308e-022 -21.444 -21.480 -0.037 -44.49 -H(0) 3.759e-015 - H2 1.879e-015 1.879e-015 -14.726 -14.726 0.000 28.61 -K 6.671e-005 - K+ 6.671e-005 6.608e-005 -4.176 -4.180 -0.004 8.99 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -62.928 -62.928 0.000 30.40 -Si 2.001e-004 - H4SiO4 1.541e-004 1.541e-004 -3.812 -3.812 0.000 52.08 - H3SiO4- 4.606e-005 4.562e-005 -4.337 -4.341 -0.004 27.95 - H2SiO4-2 6.472e-009 6.232e-009 -8.189 -8.205 -0.016 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -4.37 6.43 10.80 Al(OH)3 - Chalcedony -0.26 -3.81 -3.55 SiO2 - Gibbsite -1.62 6.43 8.05 Al(OH)3 - H2(g) -11.62 -14.73 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -0.76 0.11 0.88 KAlSi3O8 - K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.48 5.23 5.71 Al2Si2O5(OH)4 - O2(g) -60.04 -62.93 -2.89 O2 - Quartz 0.17 -3.81 -3.98 SiO2 - SiO2(a) -1.10 -3.81 -2.71 SiO2 - - -Reaction step 14. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 2.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - K-feldspar 1.00000 - - Relative - Element moles - Al 1.00000 - K 1.00000 - O 8.00000 - Si 3.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -2.00 6.05 8.05 0.000e+000 0 0.000e+000 -K-feldspar 0.00 0.88 0.88 0.000e+000 9.093e-006 9.093e-006 -K-mica -0.00 12.97 12.97 0.000e+000 6.362e-005 6.362e-005 -Kaolinite -0.72 4.99 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 5.973e-008 5.973e-008 - K 1.273e-004 1.273e-004 - Si 3.819e-004 3.819e-004 - -----------------------------Description of solution---------------------------- - - pH = 9.388 Charge balance - pe = 8.438 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 14 - Density (g/cm3) = 0.99707 - Volume (L) = 1.00298 - Activity of water = 1.000 - Ionic strength = 1.273e-004 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.275e-004 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 3.871e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 - Total H = 1.110123e+002 - Total O = 5.550698e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.506e-005 2.474e-005 -4.601 -4.607 -0.006 -4.13 - H+ 4.144e-010 4.092e-010 -9.383 -9.388 -0.006 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 5.973e-008 - Al(OH)4- 5.972e-008 5.895e-008 -7.224 -7.230 -0.006 (0) - Al(OH)3 1.280e-011 1.280e-011 -10.893 -10.893 0.000 (0) - Al(OH)2+ 3.600e-014 3.554e-014 -13.444 -13.449 -0.006 (0) - AlOH+2 1.954e-018 1.855e-018 -17.709 -17.732 -0.023 -27.77 - Al+3 8.576e-023 7.641e-023 -22.067 -22.117 -0.050 -44.46 -H(0) 3.150e-039 - H2 1.575e-039 1.575e-039 -38.803 -38.803 0.000 28.61 -K 1.273e-004 - K+ 1.273e-004 1.256e-004 -3.895 -3.901 -0.006 8.99 -O(0) 3.362e-015 - O2 1.681e-015 1.681e-015 -14.774 -14.774 0.000 30.40 -Si 3.819e-004 - H4SiO4 2.797e-004 2.797e-004 -3.553 -3.553 0.000 52.08 - H3SiO4- 1.021e-004 1.008e-004 -3.991 -3.996 -0.006 27.95 - H2SiO4-2 1.765e-008 1.676e-008 -7.753 -7.776 -0.023 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 - Chalcedony -0.00 -3.55 -3.55 SiO2 - Gibbsite -2.00 6.05 8.05 Al(OH)3 - H2(g) -35.70 -38.80 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar 0.00 0.88 0.88 KAlSi3O8 - K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 - O2(g) -11.88 -14.77 -2.89 O2 - Quartz 0.43 -3.55 -3.98 SiO2 - SiO2(a) -0.84 -3.55 -2.71 SiO2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 9. ------------------------------------- - - TITLE Simulation 6C.--kinetic calculation - SOLUTION 1 - units mol/kgw - Al 1.e-13 - K 1.e-13 - Si 3.e-13 - EQUILIBRIUM_PHASES 1 - Gibbsite 0.0 0.0 - Kaolinite 0.0 0.0 - K-mica 0.0 0.0 - KINETICS 1 - K-feldspar - parms 1.36e-11 - m0 2.16 - m 1.94 - step_divide 1e-6 - steps 1e2 1e3 1e4 1e5 1e6 1e7 1e8 - INCREMENTAL_REACTIONS true - RATES - K-feldspar - start - 10 REM store the initial amount of K-feldspar - 20 IF EXISTS(1) = 0 THEN PUT(M, 1) - 30 REM calculate moles of reaction - 40 SR_kfld = SR("K-feldspar") - 50 moles = PARM(1) * (M/M0)^0.67 * (1 - SR_kfld) * TIME - 60 REM The following is for printout of phase transitions - 80 REM Start Gibbsite - 90 if ABS(SI("Gibbsite")) > 1e-3 THEN GOTO 150 - 100 i = 2 - 110 GOSUB 1500 - 150 REM Start Gibbsite -> Kaolinite - 160 if ABS(SI("Kaolinite")) > 1e-3 THEN GOTO 200 - 170 i = 3 - 180 GOSUB 1500 - 200 REM End Gibbsite -> Kaolinite - 210 if ABS(SI("Kaolinite")) > 1e-3 OR EQUI("Gibbsite") > 0 THEN GOTO 250 - 220 i = 4 - 230 GOSUB 1500 - 250 REM Start Kaolinite -> K-mica - 260 if ABS(SI("K-mica")) > 1e-3 THEN GOTO 300 - 270 i = 5 - 280 GOSUB 1500 - 300 REM End Kaolinite -> K-mica - 310 if ABS(SI("K-mica")) > 1e-3 OR EQUI("Kaolinite") > 0 THEN GOTO 350 - 320 i = 6 - 330 GOSUB 1500 - 350 REM Start K-mica -> K-feldspar - 360 if ABS(SI("K-feldspar")) > 1e-3 THEN GOTO 1000 - 370 i = 7 - 380 GOSUB 1500 - 1000 SAVE moles - 1010 END - 1500 REM subroutine to store data - 1510 if GET(i) >= M THEN RETURN - 1520 PUT(M, i) - 1530 PUT(TOTAL_TIME, i, 1) - 1540 PUT(LA("K+")-LA("H+"), i, 2) - 1550 PUT(LA("H4SiO4"), i, 3) - 1560 RETURN - end - USER_PRINT - 10 DATA "A: Gibbsite ", "B: Gibbsite -> Kaolinite ", "C: Gibbsite -> Kaolinite ", "D: Kaolinite -> K-mica ", "E: Kaolinite -> K-mica ", "F: K-mica -> K-feldspar" - 20 PRINT " Transition Time K-feldspar LA(K/H) LA(H4SiO4)" - 30 PRINT " transfer" - 40 PRINT " (umoles)" - 50 FOR i = 2 TO 7 - 60 READ s$ - 70 IF EXISTS(i) THEN PRINT s$, GET(i,1), (GET(1) - GET(i))*1e6, GET(i,2), GET(i,3) - 80 NEXT i - SELECTED_OUTPUT - file ex6C.sel - reset false - USER_PUNCH - headings pH+log[K] log[H4SiO4] - 10 PUNCH LA("K+")-LA("H+") LA("H4SiO4") - USER_GRAPH - -headings 6C--Kinetics - 10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Blue, line_w = 2, symbol = None - END ------ -TITLE ------ - - Simulation 6C.--kinetic calculation - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. - -----------------------------------User print----------------------------------- - - Transition Time K-feldspar LA(K/H) LA(H4SiO4) - transfer - (umoles) - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 1.000e-013 1.000e-013 - K 1.000e-013 1.000e-013 - Si 3.000e-013 3.000e-013 - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.006e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.217e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 - Iterations = 2 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.013e-007 1.012e-007 -6.995 -6.995 -0.000 -4.14 - H+ 1.000e-007 1.000e-007 -7.000 -7.000 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 1.000e-013 - Al(OH)4- 9.178e-014 9.175e-014 -13.037 -13.037 -0.000 (0) - Al(OH)3 4.868e-015 4.868e-015 -14.313 -14.313 0.000 (0) - Al(OH)2+ 3.305e-015 3.304e-015 -14.481 -14.481 -0.000 (0) - AlOH+2 4.222e-017 4.215e-017 -16.375 -16.375 -0.001 -27.81 - Al+3 4.258e-019 4.244e-019 -18.371 -18.372 -0.001 -44.55 -H(0) 1.416e-025 - H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 28.61 -K 1.000e-013 - K+ 1.000e-013 9.996e-014 -13.000 -13.000 -0.000 8.98 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 -Si 3.000e-013 - H4SiO4 2.996e-013 2.996e-013 -12.524 -12.524 0.000 52.08 - H3SiO4- 4.419e-016 4.417e-016 -15.355 -15.355 -0.000 27.94 - H2SiO4-2 3.009e-022 3.005e-022 -21.522 -21.522 -0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -8.17 2.63 10.80 Al(OH)3 - Chalcedony -8.97 -12.52 -3.55 SiO2 - Gibbsite -5.42 2.63 8.05 Al(OH)3 - H2(g) -22.05 -25.15 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -41.82 -40.94 0.88 KAlSi3O8 - K-mica -48.66 -35.69 12.97 KAl3Si3O10(OH)2 - Kaolinite -25.50 -19.79 5.71 Al2Si2O5(OH)4 - O2(g) -39.19 -42.08 -2.89 O2 - Quartz -8.54 -12.52 -3.98 SiO2 - SiO2(a) -9.81 -12.52 -2.71 SiO2 - - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 100 seconds (Incremented time: 100 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - K-feldspar -1.266e-009 1.940e+000 K-feldspar 1 - -----------------------------------User print----------------------------------- - - Transition Time K-feldspar LA(K/H) LA(H4SiO4) - transfer - (umoles) - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -1.32 6.73 8.05 0.000e+000 0 0.000e+000 -K-mica -19.94 -6.97 12.97 0.000e+000 0 0.000e+000 -Kaolinite -9.09 -3.38 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 1.266e-009 1.266e-009 - K 1.266e-009 1.266e-009 - Si 3.797e-009 3.797e-009 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 11.411 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.019e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 6.279e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 - Iterations = 42 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.013e-007 1.013e-007 -6.994 -6.994 -0.000 -4.14 - H+ 9.997e-008 9.993e-008 -7.000 -7.000 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 1.266e-009 - Al(OH)4- 1.162e-009 1.161e-009 -8.935 -8.935 -0.000 (0) - Al(OH)3 6.157e-011 6.157e-011 -10.211 -10.211 0.000 (0) - Al(OH)2+ 4.178e-011 4.176e-011 -10.379 -10.379 -0.000 (0) - AlOH+2 5.332e-013 5.324e-013 -12.273 -12.274 -0.001 -27.81 - Al+3 5.375e-015 5.357e-015 -14.270 -14.271 -0.001 -44.55 -H(0) 2.129e-040 - H2 1.065e-040 1.065e-040 -39.973 -39.973 0.000 28.61 -K 1.266e-009 - K+ 1.266e-009 1.265e-009 -8.898 -8.898 -0.000 8.98 -O(0) 7.354e-013 - O2 3.677e-013 3.677e-013 -12.434 -12.434 0.000 30.40 -Si 3.797e-009 - H4SiO4 3.791e-009 3.791e-009 -8.421 -8.421 0.000 52.08 - H3SiO4- 5.596e-012 5.594e-012 -11.252 -11.252 -0.000 27.94 - H2SiO4-2 3.814e-018 3.808e-018 -17.419 -17.419 -0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -4.07 6.73 10.80 Al(OH)3 - Chalcedony -4.87 -8.42 -3.55 SiO2 - Gibbsite -1.32 6.73 8.05 Al(OH)3 - H2(g) -36.87 -39.97 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -21.31 -20.43 0.88 KAlSi3O8 - K-mica -19.94 -6.97 12.97 KAl3Si3O10(OH)2 - Kaolinite -9.09 -3.38 5.71 Al2Si2O5(OH)4 - O2(g) -9.54 -12.43 -2.89 O2 - Quartz -4.44 -8.42 -3.98 SiO2 - SiO2(a) -5.71 -8.42 -2.71 SiO2 - - -Reaction step 2. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 1000 seconds (Incremented time: 1100 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - K-feldspar -1.266e-008 1.940e+000 K-feldspar 1 - -----------------------------------User print----------------------------------- - - Transition Time K-feldspar LA(K/H) LA(H4SiO4) - transfer - (umoles) - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -0.28 7.77 8.05 0.000e+000 0 0.000e+000 -K-mica -12.66 0.31 12.97 0.000e+000 0 0.000e+000 -Kaolinite -4.93 0.78 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 1.392e-008 1.392e-008 - K 1.392e-008 1.392e-008 - Si 4.176e-008 4.176e-008 - -----------------------------Description of solution---------------------------- - - pH = 7.003 Charge balance - pe = 11.408 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.143e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.690e-008 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.53 - Iterations = 17 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.020e-007 1.020e-007 -6.991 -6.991 -0.000 -4.14 - H+ 9.928e-008 9.924e-008 -7.003 -7.003 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 1.392e-008 - Al(OH)4- 1.279e-008 1.278e-008 -7.893 -7.893 -0.000 (0) - Al(OH)3 6.731e-010 6.731e-010 -9.172 -9.172 0.000 (0) - Al(OH)2+ 4.535e-010 4.534e-010 -9.343 -9.344 -0.000 (0) - AlOH+2 5.750e-012 5.741e-012 -11.240 -11.241 -0.001 -27.81 - Al+3 5.756e-014 5.735e-014 -13.240 -13.241 -0.002 -44.55 -H(0) 2.133e-040 - H2 1.067e-040 1.067e-040 -39.972 -39.972 0.000 28.61 -K 1.392e-008 - K+ 1.392e-008 1.392e-008 -7.856 -7.856 -0.000 8.98 -O(0) 7.328e-013 - O2 3.664e-013 3.664e-013 -12.436 -12.436 0.000 30.40 -Si 4.176e-008 - H4SiO4 4.170e-008 4.170e-008 -7.380 -7.380 0.000 52.08 - H3SiO4- 6.198e-011 6.196e-011 -10.208 -10.208 -0.000 27.94 - H2SiO4-2 4.254e-017 4.247e-017 -16.371 -16.372 -0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -3.03 7.77 10.80 Al(OH)3 - Chalcedony -3.83 -7.38 -3.55 SiO2 - Gibbsite -0.28 7.77 8.05 Al(OH)3 - H2(g) -36.87 -39.97 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -16.10 -15.22 0.88 KAlSi3O8 - K-mica -12.66 0.31 12.97 KAl3Si3O10(OH)2 - Kaolinite -4.93 0.78 5.71 Al2Si2O5(OH)4 - O2(g) -9.54 -12.44 -2.89 O2 - Quartz -3.40 -7.38 -3.98 SiO2 - SiO2(a) -4.67 -7.38 -2.71 SiO2 - - -Reaction step 3. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 10000 seconds (Incremented time: 11100 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - K-feldspar -1.266e-007 1.940e+000 K-feldspar 1 - -----------------------------------User print----------------------------------- - - Transition Time K-feldspar LA(K/H) LA(H4SiO4) - transfer - (umoles) -A: Gibbsite 1100 1.4048e-001 3.5642e-001 -6.3763e+000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -0.00 8.05 8.05 0.000e+000 9.946e-008 9.946e-008 -K-mica -7.60 5.37 12.97 0.000e+000 0 0.000e+000 -Kaolinite -2.36 3.35 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 4.101e-008 4.101e-008 - K 1.405e-007 1.405e-007 - Si 4.214e-007 4.214e-007 - -----------------------------Description of solution---------------------------- - - pH = 7.209 Charge balance - pe = 11.202 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 2.035e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 2.647e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.30 - Iterations = 17 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.639e-007 1.638e-007 -6.785 -6.786 -0.000 -4.14 - H+ 6.183e-008 6.180e-008 -7.209 -7.209 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 4.101e-008 - Al(OH)4- 3.919e-008 3.916e-008 -7.407 -7.407 -0.000 (0) - Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) - Al(OH)2+ 5.388e-010 5.386e-010 -9.269 -9.269 -0.000 (0) - AlOH+2 4.255e-012 4.246e-012 -11.371 -11.372 -0.001 -27.81 - Al+3 2.654e-014 2.642e-014 -13.576 -13.578 -0.002 -44.55 -H(0) 2.135e-040 - H2 1.068e-040 1.068e-040 -39.972 -39.972 0.000 28.61 -K 1.405e-007 - K+ 1.405e-007 1.404e-007 -6.852 -6.853 -0.000 8.98 -O(0) 7.316e-013 - O2 3.658e-013 3.658e-013 -12.437 -12.437 0.000 30.40 -Si 4.214e-007 - H4SiO4 4.204e-007 4.204e-007 -6.376 -6.376 0.000 52.08 - H3SiO4- 1.004e-009 1.003e-009 -8.998 -8.999 -0.000 27.94 - H2SiO4-2 1.107e-015 1.104e-015 -14.956 -14.957 -0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 - Chalcedony -2.82 -6.38 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 - H2(g) -36.87 -39.97 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -11.60 -10.72 0.88 KAlSi3O8 - K-mica -7.60 5.37 12.97 KAl3Si3O10(OH)2 - Kaolinite -2.36 3.35 5.71 Al2Si2O5(OH)4 - O2(g) -9.54 -12.44 -2.89 O2 - Quartz -2.40 -6.38 -3.98 SiO2 - SiO2(a) -3.66 -6.38 -2.71 SiO2 - - -Reaction step 4. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 100000 seconds (Incremented time: 111100 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - K-feldspar -1.266e-006 1.940e+000 K-feldspar 1 - -----------------------------------User print----------------------------------- - - Transition Time K-feldspar LA(K/H) LA(H4SiO4) - transfer - (umoles) -A: Gibbsite 1100 1.4048e-001 3.5642e-001 -6.3763e+000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -0.00 8.05 8.05 9.946e-008 1.144e-006 1.045e-006 -K-mica -2.79 10.18 12.97 0.000e+000 0 0.000e+000 -Kaolinite -0.37 5.33 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 2.620e-007 2.620e-007 - K 1.406e-006 1.406e-006 - Si 4.218e-006 4.218e-006 - -----------------------------Description of solution---------------------------- - - pH = 8.032 Charge balance - pe = 10.378 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.416e-006 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 2.193e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 - Iterations = 76 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.090e-006 1.089e-006 -5.963 -5.963 -0.001 -4.14 - H+ 9.311e-009 9.298e-009 -8.031 -8.032 -0.001 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 2.620e-007 - Al(OH)4- 2.606e-007 2.603e-007 -6.584 -6.585 -0.001 (0) - Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) - Al(OH)2+ 8.115e-011 8.104e-011 -10.091 -10.091 -0.001 (0) - AlOH+2 9.668e-014 9.614e-014 -13.015 -13.017 -0.002 -27.81 - Al+3 9.113e-017 8.999e-017 -16.040 -16.046 -0.005 -44.54 -H(0) 2.144e-040 - H2 1.072e-040 1.072e-040 -39.970 -39.970 0.000 28.61 -K 1.406e-006 - K+ 1.406e-006 1.404e-006 -5.852 -5.853 -0.001 8.98 -O(0) 7.256e-013 - O2 3.628e-013 3.628e-013 -12.440 -12.440 0.000 30.40 -Si 4.218e-006 - H4SiO4 4.152e-006 4.152e-006 -5.382 -5.382 0.000 52.08 - H3SiO4- 6.594e-008 6.584e-008 -7.181 -7.181 -0.001 27.94 - H2SiO4-2 4.844e-013 4.817e-013 -12.315 -12.317 -0.002 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 - Chalcedony -1.83 -5.38 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 - H2(g) -36.87 -39.97 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -6.79 -5.92 0.88 KAlSi3O8 - K-mica -2.79 10.18 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.37 5.33 5.71 Al2Si2O5(OH)4 - O2(g) -9.55 -12.44 -2.89 O2 - Quartz -1.40 -5.38 -3.98 SiO2 - SiO2(a) -2.67 -5.38 -2.71 SiO2 - - -Reaction step 5. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 1e+006 seconds (Incremented time: 1.1111e+006 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - K-feldspar -1.265e-005 1.940e+000 K-feldspar 1 - -----------------------------------User print----------------------------------- - - Transition Time K-feldspar LA(K/H) LA(H4SiO4) - transfer - (umoles) -A: Gibbsite 1100 1.4048e-001 3.5642e-001 -6.3763e+000 -B: Gibbsite -> Kaolinite 1.7434e+005 2.2064e+000 2.5575e+000 -5.1950e+000 -C: Gibbsite -> Kaolinite 2.3929e+005 3.0284e+000 2.8317e+000 -5.1945e+000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -0.59 7.45 8.05 1.144e-006 0 -1.144e-006 -K-mica -0.28 12.69 12.97 0.000e+000 0 0.000e+000 -Kaolinite -0.00 5.71 5.71 0.000e+000 6.730e-006 6.730e-006 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 5.993e-007 5.993e-007 - K 1.406e-005 1.406e-005 - Si 2.872e-005 2.872e-005 - -----------------------------Description of solution---------------------------- - - pH = 8.987 Charge balance - pe = 9.416 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 2 - Density (g/cm3) = 0.99705 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.406e-005 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.586e-005 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 823 - Total H = 1.110124e+002 - Total O = 5.550627e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 9.856e-006 9.813e-006 -5.006 -5.008 -0.002 -4.13 - H+ 1.036e-009 1.031e-009 -8.985 -8.987 -0.002 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 5.993e-007 - Al(OH)4- 5.990e-007 5.964e-007 -6.223 -6.224 -0.002 (0) - Al(OH)3 3.264e-010 3.264e-010 -9.486 -9.486 0.000 (0) - Al(OH)2+ 2.295e-012 2.285e-012 -11.639 -11.641 -0.002 (0) - AlOH+2 3.060e-016 3.007e-016 -15.514 -15.522 -0.008 -27.80 - Al+3 3.247e-020 3.122e-020 -19.489 -19.506 -0.017 -44.52 -H(0) 2.218e-040 - H2 1.109e-040 1.109e-040 -39.955 -39.955 0.000 28.61 -K 1.406e-005 - K+ 1.406e-005 1.400e-005 -4.852 -4.854 -0.002 8.98 -O(0) 6.780e-013 - O2 3.390e-013 3.390e-013 -12.470 -12.470 0.000 30.40 -Si 2.872e-005 - H4SiO4 2.511e-005 2.511e-005 -4.600 -4.600 0.000 52.08 - H3SiO4- 3.606e-006 3.590e-006 -5.443 -5.445 -0.002 27.95 - H2SiO4-2 2.409e-010 2.368e-010 -9.618 -9.626 -0.008 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -3.35 7.45 10.80 Al(OH)3 - Chalcedony -1.05 -4.60 -3.55 SiO2 - Gibbsite -0.59 7.45 8.05 Al(OH)3 - H2(g) -36.85 -39.96 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -3.09 -2.21 0.88 KAlSi3O8 - K-mica -0.28 12.69 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -9.58 -12.47 -2.89 O2 - Quartz -0.62 -4.60 -3.98 SiO2 - SiO2(a) -1.89 -4.60 -2.71 SiO2 - - -Reaction step 6. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 1e+007 seconds (Incremented time: 1.11111e+007 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - K-feldspar -1.126e-004 1.940e+000 K-feldspar 1 - -----------------------------------User print----------------------------------- - - Transition Time K-feldspar LA(K/H) LA(H4SiO4) - transfer - (umoles) -A: Gibbsite 1100 1.4048e-001 3.5642e-001 -6.3763e+000 -B: Gibbsite -> Kaolinite 1.7434e+005 2.2064e+000 2.5575e+000 -5.1950e+000 -C: Gibbsite -> Kaolinite 2.3929e+005 3.0284e+000 2.8317e+000 -5.1945e+000 -D: Kaolinite -> K-mica 1.5967e+006 2.0194e+001 4.4080e+000 -4.4630e+000 -E: Kaolinite -> K-mica 2.6017e+006 3.2848e+001 4.4087e+000 -4.2499e+000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -1.76 6.29 8.05 0.000e+000 0 0.000e+000 -K-mica -0.00 12.97 12.97 0.000e+000 4.218e-005 4.218e-005 -Kaolinite -0.57 5.14 5.71 6.730e-006 0 -6.730e-006 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 9.244e-008 9.244e-008 - K 8.445e-005 8.445e-005 - Si 2.534e-004 2.533e-004 - -----------------------------Description of solution---------------------------- - - pH = 9.338 Charge balance - pe = 9.073 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10 - Density (g/cm3) = 0.99706 - Volume (L) = 1.00298 - Activity of water = 1.000 - Ionic strength = 8.446e-005 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 8.473e-005 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7480 - Total H = 1.110123e+002 - Total O = 5.550672e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.227e-005 2.204e-005 -4.652 -4.657 -0.005 -4.13 - H+ 4.641e-010 4.593e-010 -9.333 -9.338 -0.005 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 9.244e-008 - Al(OH)4- 9.242e-008 9.144e-008 -7.034 -7.039 -0.005 (0) - Al(OH)3 2.228e-011 2.228e-011 -10.652 -10.652 0.000 (0) - Al(OH)2+ 7.020e-014 6.946e-014 -13.154 -13.158 -0.005 (0) - AlOH+2 4.247e-018 4.070e-018 -17.372 -17.390 -0.018 -27.78 - Al+3 2.069e-022 1.882e-022 -21.684 -21.725 -0.041 -44.48 -H(0) 2.131e-040 - H2 1.066e-040 1.066e-040 -39.972 -39.972 0.000 28.61 -K 8.445e-005 - K+ 8.445e-005 8.355e-005 -4.073 -4.078 -0.005 8.99 -O(0) 7.342e-013 - O2 3.671e-013 3.671e-013 -12.435 -12.435 0.000 30.40 -Si 2.534e-004 - H4SiO4 1.913e-004 1.913e-004 -3.718 -3.718 0.000 52.08 - H3SiO4- 6.207e-005 6.141e-005 -4.207 -4.212 -0.005 27.95 - H2SiO4-2 9.490e-009 9.095e-009 -8.023 -8.041 -0.018 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -4.51 6.29 10.80 Al(OH)3 - Chalcedony -0.17 -3.72 -3.55 SiO2 - Gibbsite -1.76 6.29 8.05 Al(OH)3 - H2(g) -36.87 -39.97 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -0.48 0.39 0.88 KAlSi3O8 - K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.57 5.14 5.71 Al2Si2O5(OH)4 - O2(g) -9.54 -12.44 -2.89 O2 - Quartz 0.26 -3.72 -3.98 SiO2 - SiO2(a) -1.01 -3.72 -2.71 SiO2 - - -Reaction step 7. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 1e+008 seconds (Incremented time: 1.11111e+008 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - K-feldspar -6.428e-005 1.940e+000 K-feldspar 1 - -----------------------------------User print----------------------------------- - - Transition Time K-feldspar LA(K/H) LA(H4SiO4) - transfer - (umoles) -A: Gibbsite 1100 1.4048e-001 3.5642e-001 -6.3763e+000 -B: Gibbsite -> Kaolinite 1.7434e+005 2.2064e+000 2.5575e+000 -5.1950e+000 -C: Gibbsite -> Kaolinite 2.3929e+005 3.0284e+000 2.8317e+000 -5.1945e+000 -D: Kaolinite -> K-mica 1.5967e+006 2.0194e+001 4.4080e+000 -4.4630e+000 -E: Kaolinite -> K-mica 2.6017e+006 3.2848e+001 4.4087e+000 -4.2499e+000 -F: K-mica -> K-feldspar 4.7638e+007 1.9074e+002 5.4868e+000 -3.5536e+000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -2.00 6.05 8.05 0.000e+000 0 0.000e+000 -K-mica 0.00 12.97 12.97 4.218e-005 6.362e-005 2.144e-005 -Kaolinite -0.72 4.99 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 5.973e-008 5.973e-008 - K 1.273e-004 1.273e-004 - Si 3.819e-004 3.819e-004 - -----------------------------Description of solution---------------------------- - - pH = 9.388 Charge balance - pe = 9.034 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 14 - Density (g/cm3) = 0.99707 - Volume (L) = 1.00298 - Activity of water = 1.000 - Ionic strength = 1.273e-004 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.275e-004 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 4540 - Total H = 1.110123e+002 - Total O = 5.550698e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.506e-005 2.474e-005 -4.601 -4.607 -0.006 -4.13 - H+ 4.144e-010 4.091e-010 -9.383 -9.388 -0.006 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 5.973e-008 - Al(OH)4- 5.972e-008 5.895e-008 -7.224 -7.230 -0.006 (0) - Al(OH)3 1.280e-011 1.280e-011 -10.893 -10.893 0.000 (0) - Al(OH)2+ 3.600e-014 3.553e-014 -13.444 -13.449 -0.006 (0) - AlOH+2 1.954e-018 1.855e-018 -17.709 -17.732 -0.023 -27.77 - Al+3 8.576e-023 7.641e-023 -22.067 -22.117 -0.050 -44.46 -H(0) 2.027e-040 - H2 1.014e-040 1.014e-040 -39.994 -39.994 0.000 28.61 -K 1.273e-004 - K+ 1.273e-004 1.256e-004 -3.895 -3.901 -0.006 8.99 -O(0) 8.115e-013 - O2 4.057e-013 4.058e-013 -12.392 -12.392 0.000 30.40 -Si 3.819e-004 - H4SiO4 2.797e-004 2.797e-004 -3.553 -3.553 0.000 52.08 - H3SiO4- 1.021e-004 1.008e-004 -3.991 -3.996 -0.006 27.95 - H2SiO4-2 1.765e-008 1.676e-008 -7.753 -7.776 -0.023 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 - Chalcedony -0.00 -3.55 -3.55 SiO2 - Gibbsite -2.00 6.05 8.05 Al(OH)3 - H2(g) -36.89 -39.99 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -0.00 0.87 0.88 KAlSi3O8 - K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 - O2(g) -9.50 -12.39 -2.89 O2 - Quartz 0.43 -3.55 -3.98 SiO2 - SiO2(a) -0.84 -3.55 -2.71 SiO2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 10. -------------------------------------- - - PRINT - user_print false - PHASES - K_H - KH = K+ - H+ - no_check - USER_GRAPH - -initial_solutions true - 10 PLOT_XY LA("H4SiO4"), SI("K_H"), color = Black, symbol = None - SOLUTION 1 - pH 11 - K 1 K_H 8 - Al 1 Gibbsite - Si 1 K-mica - SOLUTION 2 - pH 7 - K 1 K-mica - Al 1 Gibbsite - Si 1 Kaolinite - SOLUTION 3 - pH 7 - K 1 K-mica - Al 1 K-feldspar - Si 1 Kaolinite - SOLUTION 4 - pH 7 - K 1 K_H -1 - Al 1 Kaolinite - Si 1 K-feldspar - END -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 2.515e-004 2.515e-004 Equilibrium with Gibbsite - K 1.039e-003 1.039e-003 Equilibrium with K_H - Si 6.661e-006 6.661e-006 Equilibrium with K-mica - -----------------------------Description of solution---------------------------- - - pH = 11.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 278 - Density (g/cm3) = 0.99712 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.175e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 2.064e-003 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.704e-004 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -11.51 - Iterations = 5 - Total H = 1.110145e+002 - Total O = 5.550830e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.052e-003 1.012e-003 -2.978 -2.995 -0.017 -4.10 - H+ 1.037e-011 1.000e-011 -10.984 -11.000 -0.016 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 2.515e-004 - Al(OH)4- 2.515e-004 2.420e-004 -3.600 -3.616 -0.017 (0) - Al(OH)3 1.284e-009 1.284e-009 -8.892 -8.891 0.000 (0) - Al(OH)2+ 9.053e-014 8.715e-014 -13.043 -13.060 -0.016 (0) - AlOH+2 1.294e-019 1.112e-019 -18.888 -18.954 -0.066 -27.69 - Al+3 1.556e-025 1.120e-025 -24.808 -24.951 -0.143 -44.29 -H(0) 1.416e-033 - H2 7.078e-034 7.079e-034 -33.150 -33.150 0.000 28.61 -K 1.039e-003 - K+ 1.039e-003 1.000e-003 -2.983 -3.000 -0.017 9.01 -O(0) 1.663e-026 - O2 8.315e-027 8.317e-027 -26.080 -26.080 0.000 30.40 -Si 6.661e-006 - H3SiO4- 6.208e-006 5.974e-006 -5.207 -5.224 -0.017 27.98 - H4SiO4 4.050e-007 4.051e-007 -6.393 -6.392 0.000 52.08 - H2SiO4-2 4.730e-008 4.064e-008 -7.325 -7.391 -0.066 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 - Chalcedony -2.84 -6.39 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 - H2(g) -30.05 -33.15 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -4.00 -3.13 0.88 KAlSi3O8 - K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 - K_H 8.00 8.00 0.00 KH - Kaolinite -2.39 3.31 5.71 Al2Si2O5(OH)4 - O2(g) -23.19 -26.08 -2.89 O2 - Quartz -2.41 -6.39 -3.98 SiO2 - SiO2(a) -3.68 -6.39 -2.71 SiO2 - - -Initial solution 2. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 2.741e-008 2.741e-008 Equilibrium with Gibbsite - K 2.666e-003 2.666e-003 Equilibrium with K-mica - Si 6.390e-006 6.390e-006 Equilibrium with Kaolinite - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 191 - Density (g/cm3) = 0.99712 - Volume (L) = 1.00299 - Activity of water = 1.000 - Ionic strength = 1.333e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.178e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.666e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 99.99 - Iterations = 7 - Total H = 1.110125e+002 - Total O = 5.550624e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.055e-007 1.012e-007 -6.977 -6.995 -0.018 -4.10 - H+ 1.039e-007 1.000e-007 -6.983 -7.000 -0.017 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 2.741e-008 - Al(OH)4- 2.521e-008 2.420e-008 -7.598 -7.616 -0.018 (0) - Al(OH)3 1.284e-009 1.284e-009 -8.892 -8.891 0.000 (0) - Al(OH)2+ 9.074e-010 8.716e-010 -9.042 -9.060 -0.017 (0) - AlOH+2 1.306e-011 1.112e-011 -10.884 -10.954 -0.070 -27.68 - Al+3 1.586e-013 1.120e-013 -12.800 -12.951 -0.151 -44.27 -H(0) 1.415e-025 - H2 7.077e-026 7.079e-026 -25.150 -25.150 0.000 28.61 -K 2.666e-003 - K+ 2.666e-003 2.558e-003 -2.574 -2.592 -0.018 9.01 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 -Si 6.390e-006 - H4SiO4 6.380e-006 6.382e-006 -5.195 -5.195 0.000 52.08 - H3SiO4- 9.803e-009 9.410e-009 -8.009 -8.026 -0.018 27.98 - H2SiO4-2 7.520e-015 6.401e-015 -14.124 -14.194 -0.070 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 - Chalcedony -1.64 -5.20 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 - H2(g) -22.05 -25.15 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -4.00 -3.13 0.88 KAlSi3O8 - K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 - K_H 4.41 4.41 0.00 KH - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -39.19 -42.08 -2.89 O2 - Quartz -1.21 -5.20 -3.98 SiO2 - SiO2(a) -2.48 -5.20 -2.71 SiO2 - - -Initial solution 3. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 2.731e-010 2.731e-010 Equilibrium with K-feldspar - K 2.666e-003 2.666e-003 Equilibrium with K-mica - Si 6.412e-004 6.412e-004 Equilibrium with Kaolinite - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 191 - Density (g/cm3) = 0.99715 - Volume (L) = 1.00304 - Activity of water = 1.000 - Ionic strength = 1.333e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 9.863e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.665e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 99.92 - Iterations = 7 - Total H = 1.110150e+002 - Total O = 5.550878e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.055e-007 1.012e-007 -6.977 -6.995 -0.018 -4.10 - H+ 1.039e-007 1.000e-007 -6.983 -7.000 -0.017 0.00 - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -Al 2.731e-010 - Al(OH)4- 2.512e-010 2.412e-010 -9.600 -9.618 -0.018 (0) - Al(OH)3 1.279e-011 1.280e-011 -10.893 -10.893 0.000 (0) - Al(OH)2+ 9.042e-012 8.685e-012 -11.044 -11.061 -0.017 (0) - AlOH+2 1.302e-013 1.108e-013 -12.885 -12.955 -0.070 -27.68 - Al+3 1.581e-015 1.116e-015 -14.801 -14.952 -0.151 -44.27 -H(0) 1.415e-025 - H2 7.077e-026 7.079e-026 -25.150 -25.150 0.000 28.61 -K 2.666e-003 - K+ 2.666e-003 2.558e-003 -2.574 -2.592 -0.018 9.01 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 -Si 6.412e-004 - H4SiO4 6.402e-004 6.404e-004 -3.194 -3.194 0.000 52.08 - H3SiO4- 9.837e-007 9.443e-007 -6.007 -6.025 -0.018 27.98 - H2SiO4-2 7.546e-013 6.423e-013 -12.122 -12.192 -0.070 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 - Chalcedony 0.36 -3.19 -3.55 SiO2 - Gibbsite -2.00 6.05 8.05 Al(OH)3 - H2(g) -22.05 -25.15 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar 0.00 0.88 0.88 KAlSi3O8 - K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 - K_H 4.41 4.41 0.00 KH - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -39.19 -42.08 -2.89 O2 - Quartz 0.79 -3.19 -3.98 SiO2 - SiO2(a) -0.48 -3.19 -2.71 SiO2 - - -Initial solution 4. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 5.251e-013 5.251e-013 Equilibrium with Kaolinite - K 1.018e-008 1.018e-008 Equilibrium with K_H - Si 3.205e-001 3.205e-001 Equilibrium with K-feldspar - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 1.01094 - Volume (L) = 1.02979 - Activity of water = 0.995 - Ionic strength = 2.403e-004 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 4.803e-004 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.803e-004 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -99.95 - Iterations = 10 - Total H = 1.122938e+002 - Total O = 5.678810e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.025e-007 1.007e-007 -6.989 -6.997 -0.008 -4.12 - H+ 1.018e-007 1.000e-007 -6.992 -7.000 -0.008 0.00 - H2O 5.551e+001 9.946e-001 1.744 -0.002 0.000 18.07 -Al 5.251e-013 - Al(OH)4- 4.821e-013 4.736e-013 -12.317 -12.325 -0.008 (0) - Al(OH)3 2.526e-014 2.526e-014 -13.598 -13.597 0.000 (0) - Al(OH)2+ 1.755e-014 1.724e-014 -13.756 -13.763 -0.008 (0) - AlOH+2 2.374e-016 2.212e-016 -15.624 -15.655 -0.031 -27.75 - Al+3 2.619e-018 2.239e-018 -17.582 -17.650 -0.068 -44.43 -H(0) 1.416e-025 - H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 28.61 -K 1.018e-008 - K+ 1.018e-008 1.000e-008 -7.992 -8.000 -0.008 8.99 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -42.085 -42.085 0.000 30.40 -Si 3.205e-001 - H4SiO4 3.200e-001 3.200e-001 -0.495 -0.495 0.000 52.08 - H3SiO4- 4.803e-004 4.719e-004 -3.318 -3.326 -0.008 27.96 - H2SiO4-2 3.445e-010 3.210e-010 -9.463 -9.494 -0.031 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -7.46 3.34 10.80 Al(OH)3 - Chalcedony 3.06 -0.49 -3.55 SiO2 - Gibbsite -4.71 3.34 8.05 Al(OH)3 - H2(g) -22.05 -25.15 -3.10 H2 - H2O(g) -1.51 -0.00 1.50 H2O - K-feldspar 0.00 0.88 0.88 KAlSi3O8 - K-mica -5.40 7.57 12.97 KAl3Si3O10(OH)2 - K_H -1.00 -1.00 0.00 KH - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -39.19 -42.08 -2.89 O2 - Quartz 3.49 -0.49 -3.98 SiO2 - SiO2(a) 2.22 -0.49 -2.71 SiO2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 11. -------------------------------------- - - USER_GRAPH - 10 PLOT_XY LA("H4SiO4"), SI("K_H"), color = Black, symbol = None - SOLUTION 1 - pH 11 - K 1 K_H 8 - Al 1 K-feldspar - Si 1 K-mica - SOLUTION 2 - pH 7 - K 1 K-mica - Al 1 K-feldspar - Si 1 Kaolinite - SOLUTION 3 - pH 7 - K 1 K-mica - Al 1 Gibbsite - Si 1 Kaolinite - SOLUTION 4 - pH 7 - K 1 K_H -1 - Al 1 Gibbsite - Si 1 Kaolinite - END -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 2.513e-006 2.513e-006 Equilibrium with K-feldspar - K 1.043e-003 1.043e-003 Equilibrium with K_H - Si 6.703e-004 6.703e-004 Equilibrium with K-mica - -----------------------------Description of solution---------------------------- - - pH = 11.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 278 - Density (g/cm3) = 0.99714 - Volume (L) = 1.00301 - Activity of water = 1.000 - Ionic strength = 1.372e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.700e-003 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -6.497e-004 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -23.76 - Iterations = 5 - Total H = 1.110155e+002 - Total O = 5.550996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.055e-003 1.012e-003 -2.977 -2.995 -0.018 -4.10 - H+ 1.040e-011 1.000e-011 -10.983 -11.000 -0.017 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 2.513e-006 - Al(OH)4- 2.513e-006 2.412e-006 -5.600 -5.618 -0.018 (0) - Al(OH)3 1.279e-011 1.280e-011 -10.893 -10.893 0.000 (0) - Al(OH)2+ 9.047e-016 8.685e-016 -15.043 -15.061 -0.018 (0) - AlOH+2 1.305e-021 1.108e-021 -20.884 -20.955 -0.071 -27.68 - Al+3 1.588e-027 1.116e-027 -26.799 -26.952 -0.153 -44.27 -H(0) 1.415e-033 - H2 7.077e-034 7.079e-034 -33.150 -33.150 0.000 28.61 -K 1.043e-003 - K+ 1.043e-003 1.000e-003 -2.982 -3.000 -0.018 9.01 -O(0) 1.663e-026 - O2 8.314e-027 8.317e-027 -26.080 -26.080 0.000 30.40 -Si 6.703e-004 - H3SiO4- 6.249e-004 5.995e-004 -3.204 -3.222 -0.018 27.98 - H4SiO4 4.064e-005 4.066e-005 -4.391 -4.391 0.000 52.08 - H2SiO4-2 4.801e-006 4.078e-006 -5.319 -5.390 -0.071 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 - Chalcedony -0.84 -4.39 -3.55 SiO2 - Gibbsite -2.00 6.05 8.05 Al(OH)3 - H2(g) -30.05 -33.15 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar 0.00 0.88 0.88 KAlSi3O8 - K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 - K_H 8.00 8.00 0.00 KH - Kaolinite -2.39 3.31 5.71 Al2Si2O5(OH)4 - O2(g) -23.19 -26.08 -2.89 O2 - Quartz -0.41 -4.39 -3.98 SiO2 - SiO2(a) -1.68 -4.39 -2.71 SiO2 - - -Initial solution 2. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 2.731e-010 2.731e-010 Equilibrium with K-feldspar - K 2.666e-003 2.666e-003 Equilibrium with K-mica - Si 6.412e-004 6.412e-004 Equilibrium with Kaolinite - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 191 - Density (g/cm3) = 0.99715 - Volume (L) = 1.00304 - Activity of water = 1.000 - Ionic strength = 1.333e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 9.863e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.665e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 99.92 - Iterations = 7 - Total H = 1.110150e+002 - Total O = 5.550878e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.055e-007 1.012e-007 -6.977 -6.995 -0.018 -4.10 - H+ 1.039e-007 1.000e-007 -6.983 -7.000 -0.017 0.00 - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -Al 2.731e-010 - Al(OH)4- 2.512e-010 2.412e-010 -9.600 -9.618 -0.018 (0) - Al(OH)3 1.279e-011 1.280e-011 -10.893 -10.893 0.000 (0) - Al(OH)2+ 9.042e-012 8.685e-012 -11.044 -11.061 -0.017 (0) - AlOH+2 1.302e-013 1.108e-013 -12.885 -12.955 -0.070 -27.68 - Al+3 1.581e-015 1.116e-015 -14.801 -14.952 -0.151 -44.27 -H(0) 1.415e-025 - H2 7.077e-026 7.079e-026 -25.150 -25.150 0.000 28.61 -K 2.666e-003 - K+ 2.666e-003 2.558e-003 -2.574 -2.592 -0.018 9.01 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 -Si 6.412e-004 - H4SiO4 6.402e-004 6.404e-004 -3.194 -3.194 0.000 52.08 - H3SiO4- 9.837e-007 9.443e-007 -6.007 -6.025 -0.018 27.98 - H2SiO4-2 7.546e-013 6.423e-013 -12.122 -12.192 -0.070 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 - Chalcedony 0.36 -3.19 -3.55 SiO2 - Gibbsite -2.00 6.05 8.05 Al(OH)3 - H2(g) -22.05 -25.15 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar 0.00 0.88 0.88 KAlSi3O8 - K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 - K_H 4.41 4.41 0.00 KH - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -39.19 -42.08 -2.89 O2 - Quartz 0.79 -3.19 -3.98 SiO2 - SiO2(a) -0.48 -3.19 -2.71 SiO2 - - -Initial solution 3. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 2.741e-008 2.741e-008 Equilibrium with Gibbsite - K 2.666e-003 2.666e-003 Equilibrium with K-mica - Si 6.390e-006 6.390e-006 Equilibrium with Kaolinite - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 191 - Density (g/cm3) = 0.99712 - Volume (L) = 1.00299 - Activity of water = 1.000 - Ionic strength = 1.333e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.178e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.666e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 99.99 - Iterations = 7 - Total H = 1.110125e+002 - Total O = 5.550624e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.055e-007 1.012e-007 -6.977 -6.995 -0.018 -4.10 - H+ 1.039e-007 1.000e-007 -6.983 -7.000 -0.017 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 2.741e-008 - Al(OH)4- 2.521e-008 2.420e-008 -7.598 -7.616 -0.018 (0) - Al(OH)3 1.284e-009 1.284e-009 -8.892 -8.891 0.000 (0) - Al(OH)2+ 9.074e-010 8.716e-010 -9.042 -9.060 -0.017 (0) - AlOH+2 1.306e-011 1.112e-011 -10.884 -10.954 -0.070 -27.68 - Al+3 1.586e-013 1.120e-013 -12.800 -12.951 -0.151 -44.27 -H(0) 1.415e-025 - H2 7.077e-026 7.079e-026 -25.150 -25.150 0.000 28.61 -K 2.666e-003 - K+ 2.666e-003 2.558e-003 -2.574 -2.592 -0.018 9.01 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 -Si 6.390e-006 - H4SiO4 6.380e-006 6.382e-006 -5.195 -5.195 0.000 52.08 - H3SiO4- 9.803e-009 9.410e-009 -8.009 -8.026 -0.018 27.98 - H2SiO4-2 7.520e-015 6.401e-015 -14.124 -14.194 -0.070 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 - Chalcedony -1.64 -5.20 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 - H2(g) -22.05 -25.15 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -4.00 -3.13 0.88 KAlSi3O8 - K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 - K_H 4.41 4.41 0.00 KH - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -39.19 -42.08 -2.89 O2 - Quartz -1.21 -5.20 -3.98 SiO2 - SiO2(a) -2.48 -5.20 -2.71 SiO2 - - -Initial solution 4. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 2.638e-008 2.638e-008 Equilibrium with Gibbsite - K 1.000e-008 1.000e-008 Equilibrium with K_H - Si 6.392e-006 6.392e-006 Equilibrium with Kaolinite - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.229e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.131e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.394e-008 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -9.74 - Iterations = 6 - Total H = 1.110125e+002 - Total O = 5.550624e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.013e-007 1.012e-007 -6.995 -6.995 -0.000 -4.14 - H+ 1.000e-007 1.000e-007 -7.000 -7.000 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 2.638e-008 - Al(OH)4- 2.421e-008 2.420e-008 -7.616 -7.616 -0.000 (0) - Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) - Al(OH)2+ 8.719e-010 8.715e-010 -9.060 -9.060 -0.000 (0) - AlOH+2 1.114e-011 1.112e-011 -10.953 -10.954 -0.001 -27.81 - Al+3 1.124e-013 1.119e-013 -12.949 -12.951 -0.002 -44.55 -H(0) 1.416e-025 - H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 28.61 -K 1.000e-008 - K+ 1.000e-008 1.000e-008 -8.000 -8.000 -0.000 8.98 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 -Si 6.392e-006 - H4SiO4 6.383e-006 6.383e-006 -5.195 -5.195 0.000 52.08 - H3SiO4- 9.415e-009 9.411e-009 -8.026 -8.026 -0.000 27.94 - H2SiO4-2 6.412e-015 6.402e-015 -14.193 -14.194 -0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 - Chalcedony -1.64 -5.20 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 - H2(g) -22.05 -25.15 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -9.41 -8.54 0.88 KAlSi3O8 - K-mica -5.41 7.56 12.97 KAl3Si3O10(OH)2 - K_H -1.00 -1.00 0.00 KH - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -39.19 -42.08 -2.89 O2 - Quartz -1.21 -5.20 -3.98 SiO2 - SiO2(a) -2.48 -5.20 -2.71 SiO2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 12. -------------------------------------- - -------------------------------- -End of Run after 1.759 Seconds. -------------------------------- - diff --git a/examples_pc/ex6A-B.sel b/examples_pc/ex6A-B.sel deleted file mode 100644 index 6a7e5ff9..00000000 --- a/examples_pc/ex6A-B.sel +++ /dev/null @@ -1,22 +0,0 @@ - sim state soln dist_x time step pH pe la_K+ la_H+ la_H4SiO4 Gibbsite d_Gibbsite Kaolinite d_Kaolinite K-mica d_K-mica K-feldspar d_K-feldspar si_Gibbsite si_Kaolinite si_K-mica si_K-feldspar - 1 i_soln 1 -99 -99 -99 6.99738 4 -1.0000e+003 -6.9974e+000 -1.0000e+003 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -999.9990 -999.9990 -999.9990 -999.9990 - 2 react 1 -99 0 1 7.00369 10.3683 -7.5756e+000 -7.0037e+000 -7.0990e+000 1.0000e+001 -2.6579e-008 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.0000 -3.8080 -10.6919 -14.6949 - 3 react 1 -99 0 1 8.20884 9.16278 -5.6626e+000 -8.2088e+000 -5.1950e+000 1.7849e-006 1.7849e-006 1.0000e+001 -2.1784e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 0.0000 -1.8618 -5.8648 - 4 react 1 -99 0 1 9.10706 8.26458 -4.6991e+000 -9.1071e+000 -4.4650e+000 0.0000e+000 0.0000e+000 9.7604e-006 9.7604e-006 1.0000e+001 -2.0101e-005 0.0000e+000 0.0000e+000 -0.7300 -0.0000 -0.0000 -2.5429 - 5 react 1 -99 0 1 9.38811 7.98355 -3.9009e+000 -9.3881e+000 -3.5533e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 6.3616e-005 6.3616e-005 9.9998e+000 -1.9091e-004 -2.0015 -0.7195 0.0000 0.0000 - 6 react 1 -99 0 1 8.35063 9.02098 -5.5202e+000 -8.3506e+000 -5.1950e+000 1.0000e+001 -3.0245e-006 1.0000e+000 1.2397e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -0.0000 -1.5776 -5.5806 - 7 react 1 -99 0 1 9.06827 -3.25856 -4.6603e+000 -9.0683e+000 -4.2503e+000 0.0000e+000 0.0000e+000 1.0000e+001 -3.2815e-005 1.0000e+000 1.0830e-005 0.0000e+000 0.0000e+000 -0.9448 -0.0000 -0.0000 -2.1135 - 8 react 1 -99 0 1 7.02917 -1.2503 -7.3981e+000 -7.0292e+000 -6.9215e+000 1.1996e-008 1.1996e-008 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -3.4530 -9.9565 -13.9595 - 8 react 1 -99 0 2 7.10321 10.7195 -7.0971e+000 -7.1032e+000 -6.6206e+000 4.7312e-008 4.7312e-008 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -2.8512 -8.6787 -12.6817 - 8 react 1 -99 0 3 7.2381 -1.23219 -6.7961e+000 -7.2381e+000 -6.3199e+000 1.1631e-007 1.1631e-007 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.0000 -2.2497 -7.3406 -11.3436 - 8 react 1 -99 0 4 7.44792 -1.59012 -6.4952e+000 -7.4479e+000 -6.0195e+000 2.5047e-007 2.5047e-007 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.0000 -1.6490 -5.9288 -9.9318 - 8 react 1 -99 0 5 7.71092 -2.00241 -6.1942e+000 -7.7109e+000 -5.7200e+000 5.1404e-007 5.1404e-007 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -1.0500 -4.4663 -8.4693 - 8 react 1 -99 0 6 7.89183 9.81356 -6.0005e+000 -7.8918e+000 -5.5278e+000 8.0972e-007 8.0972e-007 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -0.6657 -3.5152 -7.5182 - 8 react 1 -99 0 7 8.17443 9.60696 -5.6997e+000 -8.1744e+000 -5.2313e+000 1.6364e-006 1.6364e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.0000 -0.0727 -2.0422 -6.0452 - 8 react 1 -99 0 8 8.48037 -2.7668 -5.3990e+000 -8.4804e+000 -5.0859e+000 0.0000e+000 0.0000e+000 1.7143e-006 1.7143e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.1091 -0.0000 -1.3266 -5.1114 - 8 react 1 -99 0 9 8.77515 8.98492 -5.0983e+000 -8.7752e+000 -4.8164e+000 0.0000e+000 0.0000e+000 3.6971e-006 3.6971e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.3786 0.0000 -0.7312 -3.9771 - 8 react 1 -99 0 10 9.03134 -3.37462 -4.7979e+000 -9.0313e+000 -4.5510e+000 0.0000e+000 0.0000e+000 7.7032e-006 7.7032e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.6440 0.0000 -0.1746 -2.8896 - 8 react 1 -99 0 11 9.07064 8.46953 -4.6626e+000 -9.0706e+000 -4.2614e+000 0.0000e+000 0.0000e+000 6.2948e-007 6.2948e-007 1.0136e-005 1.0136e-005 0.0000e+000 0.0000e+000 -0.9336 -0.0000 0.0000 -2.1358 - 8 react 1 -99 0 12 9.22303 8.39577 -4.3726e+000 -9.2230e+000 -3.9885e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 2.1273e-005 2.1273e-005 0.0000e+000 0.0000e+000 -1.3540 -0.2950 0.0000 -1.2950 - 8 react 1 -99 0 13 9.30283 -3.51484 -4.1800e+000 -9.3028e+000 -3.8123e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 3.3294e-005 3.3294e-005 0.0000e+000 0.0000e+000 -1.6210 -0.4766 0.0000 -0.7610 - 8 react 1 -99 0 14 9.38811 8.43827 -3.9009e+000 -9.3881e+000 -3.5533e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 6.3616e-005 6.3616e-005 9.0932e-006 9.0932e-006 -2.0015 -0.7195 -0.0000 0.0000 diff --git a/examples_pc/ex6C.sel b/examples_pc/ex6C.sel deleted file mode 100644 index 628230f5..00000000 --- a/examples_pc/ex6C.sel +++ /dev/null @@ -1,17 +0,0 @@ - pH+log[K] log[H4SiO4] --6.0002e+000 -1.2524e+001 --1.8975e+000 -8.4212e+000 --8.5318e-001 -7.3798e+000 - 3.5642e-001 -6.3763e+000 - 2.1790e+000 -5.3817e+000 - 4.1326e+000 -4.6001e+000 - 5.2599e+000 -3.7183e+000 - 5.4872e+000 -3.5533e+000 - 8.0000e+000 -6.3924e+000 - 4.4080e+000 -5.1950e+000 - 4.4080e+000 -3.1935e+000 --1.0000e+000 -4.9484e-001 - 8.0000e+000 -4.3909e+000 - 4.4080e+000 -3.1935e+000 - 4.4080e+000 -5.1950e+000 --1.0000e+000 -5.1950e+000 diff --git a/examples_pc/ex7.out b/examples_pc/ex7.out deleted file mode 100644 index 5482c454..00000000 --- a/examples_pc/ex7.out +++ /dev/null @@ -1,3088 +0,0 @@ - Input file: ..\examples\ex7 - Output file: ex7.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 7.--Organic decomposition with fixed-pressure and - fixed-volume gas phases - SOLUTION_MASTER_SPECIES - N(-3) NH4+ 0.0 N - SOLUTION_SPECIES - NH4+ = NH3 + H+ - log_k -9.252 - delta_h 12.48 kcal - analytical_expression 0.6322 -0.001225 -2835.76 - NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O - log_k 119.077 - delta_h -187.055 kcal - gamma 2.5000 0.0000 - PHASES - NH3(g) - NH3 = NH3 - log_k 1.770 - delta_h -8.170 kcal - SOLUTION 1 - EQUILIBRIUM_PHASES 1 - Calcite - CO2(g) -1.5 - SAVE solution 1 - SELECTED_OUTPUT - reset false - file ex7.sel - simulation true - state true - reaction true - si CO2(g) CH4(g) N2(g) NH3(g) - gases CO2(g) CH4(g) N2(g) NH3(g) - END ------ -TITLE ------ - - Example 7.--Organic decomposition with fixed-pressure and - fixed-volume gas phases - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Pure water - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.007e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.217e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 - Iterations = 0 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.013e-007 1.012e-007 -6.995 -6.995 -0.000 -4.14 - H+ 1.001e-007 1.000e-007 -7.000 -7.000 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 0.000 0.000 18.07 -H(0) 1.416e-025 - H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 28.61 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -22.05 -25.15 -3.10 H2 - H2O(g) -1.50 0.00 1.50 H2O - O2(g) -39.19 -42.08 -2.89 O2 - - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -CO2(g) -1.50 -2.96 -1.46 1.000e+001 9.996e+000 -3.604e-003 -Calcite 0.00 -8.48 -8.48 1.000e+001 9.997e+000 -2.519e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 6.124e-003 6.123e-003 - Ca 2.519e-003 2.519e-003 - -----------------------------Description of solution---------------------------- - - pH = 6.966 Charge balance - pe = -1.244 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 458 - Density (g/cm3) = 0.99739 - Volume (L) = 1.00333 - Activity of water = 1.000 - Ionic strength = 7.331e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.038e-003 - Total CO2 (mol/kg) = 6.124e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.110124e+002 - Total O = 5.552098e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.172e-007 1.082e-007 -6.931 -6.966 -0.035 0.00 - OH- 1.025e-007 9.354e-008 -6.989 -7.029 -0.040 -4.05 - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -C(-4) 4.494e-025 - CH4 4.494e-025 4.501e-025 -24.347 -24.347 0.001 32.22 -C(4) 6.124e-003 - HCO3- 4.915e-003 4.504e-003 -2.308 -2.346 -0.038 24.66 - CO2 1.094e-003 1.096e-003 -2.961 -2.960 0.001 30.26 - CaHCO3+ 1.063e-004 9.750e-005 -3.974 -4.011 -0.037 9.71 - CaCO3 5.555e-006 5.565e-006 -5.255 -5.255 0.001 -14.60 - CO3-2 2.768e-006 1.952e-006 -5.558 -5.709 -0.152 -4.16 -Ca 2.519e-003 - Ca+2 2.407e-003 1.697e-003 -2.618 -2.770 -0.152 -17.97 - CaHCO3+ 1.063e-004 9.750e-005 -3.974 -4.011 -0.037 9.71 - CaCO3 5.555e-006 5.565e-006 -5.255 -5.255 0.001 -14.60 - CaOH+ 2.847e-009 2.602e-009 -8.546 -8.585 -0.039 (0) -H(0) 5.083e-015 - H2 2.541e-015 2.546e-015 -14.595 -14.594 0.001 28.61 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -63.192 -63.192 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -21.50 -24.35 -2.84 CH4 - CO2(g) -1.50 -2.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - H2(g) -11.49 -14.59 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -60.30 -63.19 -2.89 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - USE solution 1 - GAS_PHASE 1 Fixed-pressure gas phase - fixed_pressure - pressure 1.1 - CO2(g) 0.0 - CH4(g) 0.0 - N2(g) 0.0 - H2O(g) 0.0 - REACTION 1 - CH2O(NH3)0.07 1.0 - 1. 2. 3. 4. 8. 16. 32 64. 125. 250. 500. 1000. mmol - USER_GRAPH 1 Example 7 - -headings Fixed_Pressure: CH4 CO2 N2 H2O - -chart_title "Gas Composition" - -axis_titles "Organic matter reacted, in millimoles" "Log(Partial pressure, in atmospheres)" "Volume, in liters" - -axis_scale x_axis 1 1e3 auto auto log - -axis_scale y_axis -5.0 1.0 1 1 - -connect_simulations false - -start - 10 IF GAS("CH4(g)") < 1e-10 THEN GOTO 100 - 20 mM_OM = RXN * 1e3 - 30 PLOT_XY -10, -10, line_width = 0, symbol_size = 0 - 40 PLOT_XY mM_OM, SI("CH4(g)"), color = Black, symbol = XCross - 50 PLOT_XY mM_OM, SI("CO2(g)"), color = Red, symbol = XCross - 60 PLOT_XY mM_OM, SI("N2(g)"), color = Teal, symbol = XCross - 70 PLOT_XY mM_OM, SI("H2O(g)"), color = Blue, symbol = XCross - 100 REM end of program - -end - USER_GRAPH 2 Example 7 - -headings Fixed_P:...Pressure Fixed_P:...Volume - -chart_title "Total Gas Pressure and Volume" - -axis_titles "Organic matter reacted, in millimoles" "Log(Pressure, in atmospheres)" "Volume, in liters" - -axis_scale x_axis 1 1e3 auto auto log - -axis_scale y_axis -5.0 1.0 1 1 - -axis_scale y2_axis 1e-3 1e5 auto auto log - -connect_simulations false - -start - 10 IF GAS("CH4(g)") < 1e-10 THEN GOTO 100 - 20 mM_OM = RXN * 1e3 - 30 moles = (GAS("CH4(g)") + GAS("CO2(g)") + GAS("N2(g)") + GAS("H2O(g)")) - 40 vol = moles * 0.08207 * TK / 1.1 - 50 PLOT_XY mM_OM, LOG10(1.1), color = Magenta, symbol = XCross - 60 PLOT_XY mM_OM, vol, color = Cyan, symbol = XCross, y_axis = 2 - 100 REM end of program - -end - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed-pressure gas phase -Using reaction 1. - -Reaction 1. - - 1.000e-003 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - -----------------Fixed-pressure gas phase 1 dissolved completely---------------- - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 7.124e-003 7.123e-003 - Ca 2.519e-003 2.519e-003 - N 7.000e-005 7.000e-005 - -----------------------------Description of solution---------------------------- - - pH = 6.829 Charge balance - pe = -3.719 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 461 - Density (g/cm3) = 0.99739 - Volume (L) = 1.00341 - Activity of water = 1.000 - Ionic strength = 7.401e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.108e-003 - Total CO2 (mol/kg) = 6.624e-003 - Temperature (deg C) = 25.00 - Pressure (atm) = 1.10 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 12 - Total H = 1.110146e+002 - Total O = 5.552198e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.608e-007 1.484e-007 -6.794 -6.829 -0.035 0.00 - OH- 7.477e-008 6.820e-008 -7.126 -7.166 -0.040 -4.05 - H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 -C(-4) 5.001e-004 - CH4 5.001e-004 5.009e-004 -3.301 -3.300 0.001 32.22 -C(4) 6.624e-003 - HCO3- 4.988e-003 4.569e-003 -2.302 -2.340 -0.038 24.67 - CO2 1.522e-003 1.525e-003 -2.818 -2.817 0.001 30.26 - CaHCO3+ 1.077e-004 9.876e-005 -3.968 -4.005 -0.038 9.71 - CaCO3 4.103e-006 4.110e-006 -5.387 -5.386 0.001 -14.60 - CO3-2 2.051e-006 1.444e-006 -5.688 -5.840 -0.152 -4.15 -Ca 2.519e-003 - Ca+2 2.407e-003 1.694e-003 -2.618 -2.771 -0.153 -17.97 - CaHCO3+ 1.077e-004 9.876e-005 -3.968 -4.005 -0.038 9.71 - CaCO3 4.103e-006 4.110e-006 -5.387 -5.386 0.001 -14.60 - CaOH+ 2.074e-009 1.894e-009 -8.683 -8.723 -0.039 (0) -H(0) 8.547e-010 - H2 4.273e-010 4.281e-010 -9.369 -9.368 0.001 28.61 -N(-3) 6.986e-005 - NH4+ 6.962e-005 6.335e-005 -4.157 -4.198 -0.041 (0) - NH3 2.429e-007 2.433e-007 -6.615 -6.614 0.001 (0) -N(0) 1.388e-007 - N2 6.938e-008 6.950e-008 -7.159 -7.158 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -62.352 -62.393 -0.040 25.02 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -84.704 -84.745 -0.040 29.58 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.644 -73.643 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite -0.28 -8.61 -8.34 CaCO3 - Calcite -0.13 -8.61 -8.48 CaCO3 - CH4(g) -0.46 -3.30 -2.84 CH4 - CO2(g) -1.36 -2.82 -1.46 CO2 - H2(g) -6.27 -9.37 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.98 -7.16 -3.18 N2 - NH3(g) -8.38 -6.61 1.77 NH3 - O2(g) -70.75 -73.64 -2.89 O2 - - -Reaction step 2. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed-pressure gas phase -Using reaction 1. - -Reaction 1. - - 2.000e-003 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - -----------------Fixed-pressure gas phase 1 dissolved completely---------------- - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 8.124e-003 8.123e-003 - Ca 2.519e-003 2.519e-003 - N 1.400e-004 1.400e-004 - -----------------------------Description of solution---------------------------- - - pH = 6.727 Charge balance - pe = -3.642 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 463 - Density (g/cm3) = 0.99739 - Volume (L) = 1.00349 - Activity of water = 1.000 - Ionic strength = 7.470e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.178e-003 - Total CO2 (mol/kg) = 7.124e-003 - Temperature (deg C) = 25.00 - Pressure (atm) = 1.10 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.110169e+002 - Total O = 5.552298e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 2.034e-007 1.876e-007 -6.692 -6.727 -0.035 0.00 - OH- 5.916e-008 5.394e-008 -7.228 -7.268 -0.040 -4.05 - H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 -C(-4) 1.000e-003 - CH4 1.000e-003 1.002e-003 -3.000 -2.999 0.001 32.22 -C(4) 7.124e-003 - HCO3- 5.059e-003 4.632e-003 -2.296 -2.334 -0.038 24.67 - CO2 1.951e-003 1.954e-003 -2.710 -2.709 0.001 30.26 - CaHCO3+ 1.090e-004 9.996e-005 -3.962 -4.000 -0.038 9.71 - CaCO3 3.285e-006 3.290e-006 -5.484 -5.483 0.001 -14.60 - CO3-2 1.647e-006 1.158e-006 -5.783 -5.936 -0.153 -4.15 -Ca 2.519e-003 - Ca+2 2.407e-003 1.691e-003 -2.619 -2.772 -0.153 -17.97 - CaHCO3+ 1.090e-004 9.996e-005 -3.962 -4.000 -0.038 9.71 - CaCO3 3.285e-006 3.290e-006 -5.484 -5.483 0.001 -14.60 - CaOH+ 1.638e-009 1.496e-009 -8.786 -8.825 -0.039 (0) -H(0) 9.552e-010 - H2 4.776e-010 4.784e-010 -9.321 -9.320 0.001 28.61 -N(-3) 1.398e-004 - NH4+ 1.394e-004 1.268e-004 -3.856 -3.897 -0.041 (0) - NH3 3.844e-007 3.850e-007 -6.415 -6.414 0.001 (0) -N(0) 2.490e-007 - N2 1.245e-007 1.247e-007 -6.905 -6.904 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -62.400 -62.440 -0.041 25.02 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -84.800 -84.840 -0.041 29.58 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.741 -73.740 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite -0.37 -8.71 -8.34 CaCO3 - Calcite -0.23 -8.71 -8.48 CaCO3 - CH4(g) -0.16 -3.00 -2.84 CH4 - CO2(g) -1.25 -2.71 -1.46 CO2 - H2(g) -6.22 -9.32 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.73 -6.90 -3.18 N2 - NH3(g) -8.18 -6.41 1.77 NH3 - O2(g) -70.85 -73.74 -2.89 O2 - - -Reaction step 3. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed-pressure gas phase -Using reaction 1. - -Reaction 1. - - 3.000e-003 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 1.10 atmospheres (Peng-Robinson calculation) - Gas volume: 1.76e-003 liters - Molar volume: 2.22e+001 liters/mole - P * Vm / RT: 0.99727 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -0.00 9.991e-001 0.998 0.000e+000 7.201e-005 7.201e-005 -CO2(g) -1.16 6.906e-002 0.994 0.000e+000 4.977e-006 4.977e-006 -H2O(g) -1.50 3.157e-002 0.995 0.000e+000 2.275e-006 2.275e-006 -N2(g) -3.59 2.586e-004 1.000 0.000e+000 1.864e-008 1.864e-008 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 9.047e-003 9.046e-003 - Ca 2.519e-003 2.519e-003 - N 2.100e-004 2.100e-004 - -----------------------------Description of solution---------------------------- - - pH = 6.647 Charge balance - pe = -3.571 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 466 - Density (g/cm3) = 0.99740 - Volume (L) = 1.00356 - Activity of water = 1.000 - Ionic strength = 7.539e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.248e-003 - Total CO2 (mol/kg) = 7.619e-003 - Temperature (deg C) = 25.00 - Pressure (atm) = 1.10 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.110188e+002 - Total O = 5.552397e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 2.444e-007 2.254e-007 -6.612 -6.647 -0.035 0.00 - OH- 4.926e-008 4.490e-008 -7.307 -7.348 -0.040 -4.05 - H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 -C(-4) 1.428e-003 - CH4 1.428e-003 1.431e-003 -2.845 -2.844 0.001 32.22 -C(4) 7.619e-003 - HCO3- 5.129e-003 4.695e-003 -2.290 -2.328 -0.038 24.67 - CO2 2.375e-003 2.380e-003 -2.624 -2.624 0.001 30.26 - CaHCO3+ 1.103e-004 1.011e-004 -3.957 -3.995 -0.038 9.71 - CaCO3 2.766e-006 2.771e-006 -5.558 -5.557 0.001 -14.60 - CO3-2 1.391e-006 9.770e-007 -5.857 -6.010 -0.153 -4.15 -Ca 2.519e-003 - Ca+2 2.406e-003 1.688e-003 -2.619 -2.773 -0.154 -17.96 - CaHCO3+ 1.103e-004 1.011e-004 -3.957 -3.995 -0.038 9.71 - CaCO3 2.766e-006 2.771e-006 -5.558 -5.557 0.001 -14.60 - CaOH+ 1.362e-009 1.243e-009 -8.866 -8.906 -0.040 (0) -H(0) 9.940e-010 - H2 4.970e-010 4.979e-010 -9.304 -9.303 0.001 28.61 -N(-3) 2.096e-004 - NH4+ 2.091e-004 1.902e-004 -3.680 -3.721 -0.041 (0) - NH3 4.800e-007 4.808e-007 -6.319 -6.318 0.001 (0) -N(0) 3.444e-007 - N2 1.722e-007 1.725e-007 -6.764 -6.763 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -62.435 -62.475 -0.041 25.02 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -84.852 -84.893 -0.041 29.58 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.775 -73.774 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite -0.45 -8.78 -8.34 CaCO3 - Calcite -0.30 -8.78 -8.48 CaCO3 - CH4(g) -0.00 -2.84 -2.84 CH4 Pressure 1.0 atm, phi 0.998. - CO2(g) -1.16 -2.62 -1.46 CO2 Pressure 0.1 atm, phi 0.994. - H2(g) -6.20 -9.30 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.995. - N2(g) -3.59 -6.76 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -8.09 -6.32 1.77 NH3 - O2(g) -70.88 -73.77 -2.89 O2 - - -Reaction step 4. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed-pressure gas phase -Using reaction 1. - -Reaction 1. - - 4.000e-003 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 1.10 atmospheres (Peng-Robinson calculation) - Gas volume: 1.45e-002 liters - Molar volume: 2.22e+001 liters/mole - P * Vm / RT: 0.99723 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -0.01 9.877e-001 0.998 0.000e+000 5.885e-004 5.885e-004 -CO2(g) -1.10 8.032e-002 0.994 0.000e+000 4.786e-005 4.786e-005 -H2O(g) -1.50 3.157e-002 0.995 0.000e+000 1.881e-005 1.881e-005 -N2(g) -3.41 3.926e-004 1.000 0.000e+000 2.340e-007 2.340e-007 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 9.487e-003 9.487e-003 - Ca 2.519e-003 2.519e-003 - N 2.795e-004 2.795e-004 - -----------------------------Description of solution---------------------------- - - pH = 6.587 Charge balance - pe = -3.502 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 469 - Density (g/cm3) = 0.99741 - Volume (L) = 1.00359 - Activity of water = 1.000 - Ionic strength = 7.606e-003 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 5.317e-003 - Total CO2 (mol/kg) = 8.076e-003 - Temperature (deg C) = 25.00 - Pressure (atm) = 1.10 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.110189e+002 - Total O = 5.552487e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 2.807e-007 2.587e-007 -6.552 -6.587 -0.035 0.00 - OH- 4.293e-008 3.912e-008 -7.367 -7.408 -0.040 -4.05 - H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 -C(-4) 1.412e-003 - CH4 1.412e-003 1.414e-003 -2.850 -2.849 0.001 32.22 -C(4) 8.076e-003 - HCO3- 5.198e-003 4.757e-003 -2.284 -2.323 -0.039 24.67 - CO2 2.762e-003 2.767e-003 -2.559 -2.558 0.001 30.26 - CaHCO3+ 1.116e-004 1.023e-004 -3.952 -3.990 -0.038 9.72 - CaCO3 2.437e-006 2.441e-006 -5.613 -5.612 0.001 -14.60 - CO3-2 1.229e-006 8.623e-007 -5.910 -6.064 -0.154 -4.15 -Ca 2.519e-003 - Ca+2 2.405e-003 1.685e-003 -2.619 -2.773 -0.154 -17.96 - CaHCO3+ 1.116e-004 1.023e-004 -3.952 -3.990 -0.038 9.72 - CaCO3 2.437e-006 2.441e-006 -5.613 -5.612 0.001 -14.60 - CaOH+ 1.184e-009 1.081e-009 -8.926 -8.966 -0.040 (0) -H(0) 9.544e-010 - H2 4.772e-010 4.781e-010 -9.321 -9.321 0.001 28.61 -N(-3) 2.790e-004 - NH4+ 2.785e-004 2.531e-004 -3.555 -3.597 -0.042 (0) - NH3 5.565e-007 5.574e-007 -6.255 -6.254 0.001 (0) -N(0) 5.230e-007 - N2 2.615e-007 2.620e-007 -6.583 -6.582 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -62.377 -62.418 -0.041 25.02 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -84.777 -84.818 -0.041 29.58 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.740 -73.739 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite -0.50 -8.84 -8.34 CaCO3 - Calcite -0.36 -8.84 -8.48 CaCO3 - CH4(g) -0.01 -2.85 -2.84 CH4 Pressure 1.0 atm, phi 0.998. - CO2(g) -1.10 -2.56 -1.46 CO2 Pressure 0.1 atm, phi 0.994. - H2(g) -6.22 -9.32 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.995. - N2(g) -3.41 -6.58 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -8.02 -6.25 1.77 NH3 - O2(g) -70.85 -73.74 -2.89 O2 - - -Reaction step 5. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed-pressure gas phase -Using reaction 1. - -Reaction 1. - - 8.000e-003 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 1.10 atmospheres (Peng-Robinson calculation) - Gas volume: 6.84e-002 liters - Molar volume: 2.22e+001 liters/mole - P * Vm / RT: 0.99711 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -0.02 9.455e-001 0.998 0.000e+000 2.651e-003 2.651e-003 -CO2(g) -0.91 1.219e-001 0.994 0.000e+000 3.418e-004 3.418e-004 -H2O(g) -1.50 3.158e-002 0.995 0.000e+000 8.855e-005 8.855e-005 -N2(g) -2.98 1.042e-003 1.000 0.000e+000 2.922e-006 2.922e-006 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.113e-002 1.113e-002 - Ca 2.519e-003 2.519e-003 - N 5.542e-004 5.542e-004 - -----------------------------Description of solution---------------------------- - - pH = 6.428 Charge balance - pe = -3.317 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 479 - Density (g/cm3) = 0.99744 - Volume (L) = 1.00371 - Activity of water = 1.000 - Ionic strength = 7.872e-003 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 5.591e-003 - Total CO2 (mol/kg) = 9.779e-003 - Temperature (deg C) = 25.00 - Pressure (atm) = 1.10 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.110193e+002 - Total O = 5.552821e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 4.058e-007 3.737e-007 -6.392 -6.428 -0.036 0.00 - OH- 2.977e-008 2.708e-008 -7.526 -7.567 -0.041 -4.05 - H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 -C(-4) 1.351e-003 - CH4 1.351e-003 1.354e-003 -2.869 -2.868 0.001 32.22 -C(4) 9.779e-003 - HCO3- 5.469e-003 4.998e-003 -2.262 -2.301 -0.039 24.67 - CO2 4.192e-003 4.199e-003 -2.378 -2.377 0.001 30.26 - CaHCO3+ 1.166e-004 1.067e-004 -3.933 -3.972 -0.039 9.72 - CaCO3 1.760e-006 1.764e-006 -5.754 -5.754 0.001 -14.60 - CO3-2 8.993e-007 6.273e-007 -6.046 -6.203 -0.156 -4.14 -Ca 2.519e-003 - Ca+2 2.401e-003 1.674e-003 -2.620 -2.776 -0.157 -17.96 - CaHCO3+ 1.166e-004 1.067e-004 -3.933 -3.972 -0.039 9.72 - CaCO3 1.760e-006 1.764e-006 -5.754 -5.754 0.001 -14.60 - CaOH+ 8.155e-010 7.431e-010 -9.089 -9.129 -0.040 (0) -H(0) 8.505e-010 - H2 4.253e-010 4.260e-010 -9.371 -9.371 0.001 28.61 -N(-3) 5.528e-004 - NH4+ 5.520e-004 5.009e-004 -3.258 -3.300 -0.042 (0) - NH3 7.626e-007 7.640e-007 -6.118 -6.117 0.001 (0) -N(0) 1.388e-006 - N2 6.940e-007 6.952e-007 -6.159 -6.158 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -62.249 -62.291 -0.042 25.02 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -84.599 -84.640 -0.042 29.58 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.640 -73.639 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite -0.64 -8.98 -8.34 CaCO3 - Calcite -0.50 -8.98 -8.48 CaCO3 - CH4(g) -0.03 -2.87 -2.84 CH4 Pressure 0.9 atm, phi 0.998. - CO2(g) -0.92 -2.38 -1.46 CO2 Pressure 0.1 atm, phi 0.994. - H2(g) -6.27 -9.37 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.995. - N2(g) -2.98 -6.16 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -7.89 -6.12 1.77 NH3 - O2(g) -70.75 -73.64 -2.89 O2 - - -Reaction step 6. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed-pressure gas phase -Using reaction 1. - -Reaction 1. - - 1.600e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 1.10 atmospheres (Peng-Robinson calculation) - Gas volume: 1.88e-001 liters - Molar volume: 2.22e+001 liters/mole - P * Vm / RT: 0.99690 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -0.06 8.757e-001 0.998 0.000e+000 6.766e-003 6.766e-003 -CO2(g) -0.72 1.899e-001 0.994 0.000e+000 1.468e-003 1.468e-003 -H2O(g) -1.50 3.159e-002 0.994 0.000e+000 2.441e-004 2.441e-004 -N2(g) -2.55 2.827e-003 1.000 0.000e+000 2.185e-005 2.185e-005 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.389e-002 1.389e-002 - Ca 2.519e-003 2.519e-003 - N 1.076e-003 1.076e-003 - -----------------------------Description of solution---------------------------- - - pH = 6.273 Charge balance - pe = -3.134 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 499 - Density (g/cm3) = 0.99750 - Volume (L) = 1.00392 - Activity of water = 1.000 - Ionic strength = 8.374e-003 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 6.111e-003 - Total CO2 (mol/kg) = 1.264e-002 - Temperature (deg C) = 25.00 - Pressure (atm) = 1.10 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.110202e+002 - Total O = 5.553380e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 5.808e-007 5.337e-007 -6.236 -6.273 -0.037 0.00 - OH- 2.090e-008 1.896e-008 -7.680 -7.722 -0.042 -4.04 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07 -C(-4) 1.252e-003 - CH4 1.252e-003 1.254e-003 -2.903 -2.902 0.001 32.22 -C(4) 1.264e-002 - CO2 6.531e-003 6.543e-003 -2.185 -2.184 0.001 30.26 - HCO3- 5.980e-003 5.452e-003 -2.223 -2.263 -0.040 24.67 - CaHCO3+ 1.258e-004 1.149e-004 -3.900 -3.940 -0.040 9.72 - CaCO3 1.327e-006 1.329e-006 -5.877 -5.876 0.001 -14.60 - CO3-2 6.936e-007 4.792e-007 -6.159 -6.319 -0.161 -4.13 -Ca 2.519e-003 - Ca+2 2.392e-003 1.651e-003 -2.621 -2.782 -0.161 -17.95 - CaHCO3+ 1.258e-004 1.149e-004 -3.900 -3.940 -0.040 9.72 - CaCO3 1.327e-006 1.329e-006 -5.877 -5.876 0.001 -14.60 - CaOH+ 5.648e-010 5.134e-010 -9.248 -9.290 -0.041 (0) -H(0) 7.467e-010 - H2 3.734e-010 3.741e-010 -9.428 -9.427 0.001 28.61 -N(-3) 1.073e-003 - NH4+ 1.072e-003 9.696e-004 -2.970 -3.013 -0.043 (0) - NH3 1.033e-006 1.035e-006 -5.986 -5.985 0.001 (0) -N(0) 3.766e-006 - N2 1.883e-006 1.887e-006 -5.725 -5.724 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -62.101 -62.144 -0.043 25.02 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -84.394 -84.437 -0.043 29.59 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.527 -73.526 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite -0.77 -9.10 -8.34 CaCO3 - Calcite -0.62 -9.10 -8.48 CaCO3 - CH4(g) -0.06 -2.90 -2.84 CH4 Pressure 0.9 atm, phi 0.998. - CO2(g) -0.72 -2.18 -1.46 CO2 Pressure 0.2 atm, phi 0.994. - H2(g) -6.33 -9.43 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.994. - N2(g) -2.55 -5.72 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -7.75 -5.98 1.77 NH3 - O2(g) -70.63 -73.53 -2.89 O2 - - -Reaction step 7. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed-pressure gas phase -Using reaction 1. - -Reaction 1. - - 3.200e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 1.10 atmospheres (Peng-Robinson calculation) - Gas volume: 4.69e-001 liters - Molar volume: 2.22e+001 liters/mole - P * Vm / RT: 0.99663 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -0.11 7.800e-001 0.998 0.000e+000 1.500e-002 1.500e-002 -CO2(g) -0.55 2.806e-001 0.994 0.000e+000 5.397e-003 5.397e-003 -H2O(g) -1.50 3.161e-002 0.994 0.000e+000 6.079e-004 6.079e-004 -N2(g) -2.11 7.836e-003 1.000 0.000e+000 1.507e-004 1.507e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.772e-002 1.772e-002 - Ca 2.519e-003 2.519e-003 - N 1.939e-003 1.939e-003 - -----------------------------Description of solution---------------------------- - - pH = 6.159 Charge balance - pe = -2.993 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 531 - Density (g/cm3) = 0.99760 - Volume (L) = 1.00420 - Activity of water = 1.000 - Ionic strength = 9.201e-003 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 6.966e-003 - Total CO2 (mol/kg) = 1.661e-002 - Temperature (deg C) = 25.00 - Pressure (atm) = 1.10 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.110219e+002 - Total O = 5.554158e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.574e-007 6.938e-007 -6.121 -6.159 -0.038 0.00 - OH- 1.614e-008 1.459e-008 -7.792 -7.836 -0.044 -4.04 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.07 -C(-4) 1.115e-003 - CH4 1.115e-003 1.117e-003 -2.953 -2.952 0.001 32.22 -C(4) 1.661e-002 - CO2 9.646e-003 9.667e-003 -2.016 -2.015 0.001 30.26 - HCO3- 6.822e-003 6.196e-003 -2.166 -2.208 -0.042 24.68 - CaHCO3+ 1.405e-004 1.278e-004 -3.852 -3.894 -0.041 9.72 - CaCO3 1.135e-006 1.137e-006 -5.945 -5.944 0.001 -14.60 - CO3-2 6.156e-007 4.189e-007 -6.211 -6.378 -0.167 -4.12 -Ca 2.519e-003 - Ca+2 2.377e-003 1.617e-003 -2.624 -2.791 -0.168 -17.94 - CaHCO3+ 1.405e-004 1.278e-004 -3.852 -3.894 -0.041 9.72 - CaCO3 1.135e-006 1.137e-006 -5.945 -5.944 0.001 -14.60 - CaOH+ 4.270e-010 3.866e-010 -9.370 -9.413 -0.043 (0) -H(0) 6.578e-010 - H2 3.289e-010 3.296e-010 -9.483 -9.482 0.001 28.61 -N(-3) 1.928e-003 - NH4+ 1.927e-003 1.736e-003 -2.715 -2.760 -0.045 (0) - NH3 1.423e-006 1.426e-006 -5.847 -5.846 0.001 (0) -N(0) 1.044e-005 - N2 5.218e-006 5.229e-006 -5.282 -5.282 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.910 -61.954 -0.045 25.03 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -84.148 -84.193 -0.045 29.59 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.417 -73.416 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite -0.83 -9.17 -8.34 CaCO3 - Calcite -0.69 -9.17 -8.48 CaCO3 - CH4(g) -0.11 -2.95 -2.84 CH4 Pressure 0.8 atm, phi 0.998. - CO2(g) -0.55 -2.01 -1.46 CO2 Pressure 0.3 atm, phi 0.994. - H2(g) -6.38 -9.48 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.994. - N2(g) -2.11 -5.28 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -7.62 -5.85 1.77 NH3 - O2(g) -70.52 -73.42 -2.89 O2 - - -Reaction step 8. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed-pressure gas phase -Using reaction 1. - -Reaction 1. - - 6.400e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 1.10 atmospheres (Peng-Robinson calculation) - Gas volume: 1.13e+000 liters - Molar volume: 2.22e+001 liters/mole - P * Vm / RT: 0.99637 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -0.17 6.838e-001 0.998 0.000e+000 3.163e-002 3.163e-002 -CO2(g) -0.43 3.674e-001 0.994 0.000e+000 1.699e-002 1.699e-002 -H2O(g) -1.50 3.162e-002 0.993 0.000e+000 1.463e-003 1.463e-003 -N2(g) -1.76 1.724e-002 1.000 0.000e+000 7.973e-004 7.973e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 2.150e-002 2.150e-002 - Ca 2.519e-003 2.519e-003 - N 2.886e-003 2.885e-003 - -----------------------------Description of solution---------------------------- - - pH = 6.095 Charge balance - pe = -2.907 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 566 - Density (g/cm3) = 0.99769 - Volume (L) = 1.00448 - Activity of water = 1.000 - Ionic strength = 1.010e-002 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 7.901e-003 - Total CO2 (mol/kg) = 2.052e-002 - Temperature (deg C) = 25.00 - Pressure (atm) = 1.10 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.110244e+002 - Total O = 5.554953e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.800e-007 8.035e-007 -6.055 -6.095 -0.040 0.00 - OH- 1.400e-008 1.259e-008 -7.854 -7.900 -0.046 -4.03 - H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 18.07 -C(-4) 9.770e-004 - CH4 9.770e-004 9.792e-004 -3.010 -3.009 0.001 32.22 -C(4) 2.052e-002 - CO2 1.263e-002 1.266e-002 -1.899 -1.898 0.001 30.26 - HCO3- 7.741e-003 7.003e-003 -2.111 -2.155 -0.044 24.69 - CaHCO3+ 1.559e-004 1.413e-004 -3.807 -3.850 -0.043 9.72 - CaCO3 1.083e-006 1.086e-006 -5.965 -5.964 0.001 -14.60 - CO3-2 6.103e-007 4.088e-007 -6.214 -6.389 -0.174 -4.10 -Ca 2.519e-003 - Ca+2 2.362e-003 1.581e-003 -2.627 -2.801 -0.174 -17.93 - CaHCO3+ 1.559e-004 1.413e-004 -3.807 -3.850 -0.043 9.72 - CaCO3 1.083e-006 1.086e-006 -5.965 -5.964 0.001 -14.60 - CaOH+ 3.621e-010 3.264e-010 -9.441 -9.486 -0.045 (0) -H(0) 5.949e-010 - H2 2.975e-010 2.982e-010 -9.527 -9.526 0.001 28.61 -N(-3) 2.863e-003 - NH4+ 2.861e-003 2.565e-003 -2.543 -2.591 -0.047 (0) - NH3 1.815e-006 1.819e-006 -5.741 -5.740 0.001 (0) -N(0) 2.295e-005 - N2 1.148e-005 1.150e-005 -4.940 -4.939 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.735 -61.782 -0.047 25.03 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.930 -83.976 -0.047 29.60 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.330 -73.329 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite -0.85 -9.19 -8.34 CaCO3 - Calcite -0.71 -9.19 -8.48 CaCO3 - CH4(g) -0.17 -3.01 -2.84 CH4 Pressure 0.7 atm, phi 0.998. - CO2(g) -0.44 -1.90 -1.46 CO2 Pressure 0.4 atm, phi 0.994. - H2(g) -6.42 -9.53 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993. - N2(g) -1.76 -4.94 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -7.51 -5.74 1.77 NH3 - O2(g) -70.44 -73.33 -2.89 O2 - - -Reaction step 9. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed-pressure gas phase -Using reaction 1. - -Reaction 1. - - 1.250e-001 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 1.10 atmospheres (Peng-Robinson calculation) - Gas volume: 2.51e+000 liters - Molar volume: 2.22e+001 liters/mole - P * Vm / RT: 0.99620 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -0.21 6.187e-001 0.998 0.000e+000 6.361e-002 6.361e-002 -CO2(g) -0.37 4.240e-001 0.994 0.000e+000 4.359e-002 4.359e-002 -H2O(g) -1.50 3.163e-002 0.993 0.000e+000 3.251e-003 3.251e-003 -N2(g) -1.59 2.565e-002 1.001 0.000e+000 2.636e-003 2.636e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 2.393e-002 2.393e-002 - Ca 2.519e-003 2.519e-003 - N 3.477e-003 3.477e-003 - -----------------------------Description of solution---------------------------- - - pH = 6.063 Charge balance - pe = -2.862 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 588 - Density (g/cm3) = 0.99775 - Volume (L) = 1.00468 - Activity of water = 0.999 - Ionic strength = 1.067e-002 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 8.481e-003 - Total CO2 (mol/kg) = 2.305e-002 - Temperature (deg C) = 25.00 - Pressure (atm) = 1.10 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 - Total H = 1.110278e+002 - Total O = 5.555556e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.498e-007 8.655e-007 -6.022 -6.063 -0.040 0.00 - OH- 1.303e-008 1.169e-008 -7.885 -7.932 -0.047 -4.03 - H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 18.07 -C(-4) 8.840e-004 - CH4 8.840e-004 8.861e-004 -3.054 -3.053 0.001 32.22 -C(4) 2.305e-002 - CO2 1.457e-002 1.461e-002 -1.837 -1.835 0.001 30.26 - HCO3- 8.312e-003 7.502e-003 -2.080 -2.125 -0.045 24.69 - CaHCO3+ 1.652e-004 1.493e-004 -3.782 -3.826 -0.044 9.73 - CaCO3 1.063e-006 1.066e-006 -5.973 -5.972 0.001 -14.60 - CO3-2 6.126e-007 4.065e-007 -6.213 -6.391 -0.178 -4.08 -Ca 2.519e-003 - Ca+2 2.353e-003 1.560e-003 -2.628 -2.807 -0.178 -17.92 - CaHCO3+ 1.652e-004 1.493e-004 -3.782 -3.826 -0.044 9.73 - CaCO3 1.063e-006 1.066e-006 -5.973 -5.972 0.001 -14.60 - CaOH+ 3.325e-010 2.990e-010 -9.478 -9.524 -0.046 (0) -H(0) 5.598e-010 - H2 2.799e-010 2.806e-010 -9.553 -9.552 0.001 28.61 -N(-3) 3.443e-003 - NH4+ 3.441e-003 3.077e-003 -2.463 -2.512 -0.049 (0) - NH3 2.021e-006 2.026e-006 -5.694 -5.693 0.001 (0) -N(0) 3.415e-005 - N2 1.708e-005 1.712e-005 -4.768 -4.767 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.640 -61.688 -0.048 25.03 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.809 -83.856 -0.048 29.60 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.278 -73.277 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite -0.86 -9.20 -8.34 CaCO3 - Calcite -0.72 -9.20 -8.48 CaCO3 - CH4(g) -0.21 -3.05 -2.84 CH4 Pressure 0.6 atm, phi 0.998. - CO2(g) -0.38 -1.84 -1.46 CO2 Pressure 0.4 atm, phi 0.994. - H2(g) -6.45 -9.55 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993. - N2(g) -1.59 -4.77 -3.18 N2 Pressure 0.0 atm, phi 1.001. - NH3(g) -7.46 -5.69 1.77 NH3 - O2(g) -70.38 -73.28 -2.89 O2 - - -Reaction step 10. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed-pressure gas phase -Using reaction 1. - -Reaction 1. - - 2.500e-001 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 1.10 atmospheres (Peng-Robinson calculation) - Gas volume: 5.42e+000 liters - Molar volume: 2.22e+001 liters/mole - P * Vm / RT: 0.99611 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -0.24 5.813e-001 0.998 0.000e+000 1.293e-001 1.293e-001 -CO2(g) -0.34 4.563e-001 0.994 0.000e+000 1.015e-001 1.015e-001 -H2O(g) -1.50 3.163e-002 0.993 0.000e+000 7.038e-003 7.038e-003 -N2(g) -1.51 3.083e-002 1.001 0.000e+000 6.860e-003 6.860e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 2.528e-002 2.528e-002 - Ca 2.519e-003 2.519e-003 - N 3.780e-003 3.780e-003 - -----------------------------Description of solution---------------------------- - - pH = 6.045 Charge balance - pe = -2.837 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 599 - Density (g/cm3) = 0.99778 - Volume (L) = 1.00482 - Activity of water = 0.999 - Ionic strength = 1.095e-002 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 8.777e-003 - Total CO2 (mol/kg) = 2.445e-002 - Temperature (deg C) = 25.00 - Pressure (atm) = 1.10 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 - Total H = 1.110335e+002 - Total O = 5.556092e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.895e-007 9.009e-007 -6.005 -6.045 -0.041 0.00 - OH- 1.253e-008 1.123e-008 -7.902 -7.950 -0.048 -4.03 - H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 18.07 -C(-4) 8.304e-004 - CH4 8.304e-004 8.325e-004 -3.081 -3.080 0.001 32.22 -C(4) 2.445e-002 - CO2 1.568e-002 1.572e-002 -1.805 -1.804 0.001 30.26 - HCO3- 8.603e-003 7.756e-003 -2.065 -2.110 -0.045 24.70 - CaHCO3+ 1.698e-004 1.534e-004 -3.770 -3.814 -0.044 9.73 - CaCO3 1.049e-006 1.051e-006 -5.979 -5.978 0.001 -14.60 - CO3-2 6.113e-007 4.038e-007 -6.214 -6.394 -0.180 -4.08 -Ca 2.519e-003 - Ca+2 2.348e-003 1.550e-003 -2.629 -2.810 -0.180 -17.91 - CaHCO3+ 1.698e-004 1.534e-004 -3.770 -3.814 -0.044 9.73 - CaCO3 1.049e-006 1.051e-006 -5.979 -5.978 0.001 -14.60 - CaOH+ 3.178e-010 2.854e-010 -9.498 -9.545 -0.047 (0) -H(0) 5.410e-010 - H2 2.705e-010 2.712e-010 -9.568 -9.567 0.001 28.61 -N(-3) 3.739e-003 - NH4+ 3.737e-003 3.337e-003 -2.427 -2.477 -0.049 (0) - NH3 2.106e-006 2.111e-006 -5.677 -5.675 0.001 (0) -N(0) 4.106e-005 - N2 2.053e-005 2.058e-005 -4.688 -4.687 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.595 -61.643 -0.048 25.04 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.749 -83.797 -0.048 29.60 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.248 -73.247 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite -0.87 -9.20 -8.34 CaCO3 - Calcite -0.72 -9.20 -8.48 CaCO3 - CH4(g) -0.24 -3.08 -2.84 CH4 Pressure 0.6 atm, phi 0.998. - CO2(g) -0.34 -1.80 -1.46 CO2 Pressure 0.5 atm, phi 0.994. - H2(g) -6.47 -9.57 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993. - N2(g) -1.51 -4.69 -3.18 N2 Pressure 0.0 atm, phi 1.001. - NH3(g) -7.45 -5.68 1.77 NH3 - O2(g) -70.35 -73.25 -2.89 O2 - - -Reaction step 11. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed-pressure gas phase -Using reaction 1. - -Reaction 1. - - 5.000e-001 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 1.10 atmospheres (Peng-Robinson calculation) - Gas volume: 1.13e+001 liters - Molar volume: 2.22e+001 liters/mole - P * Vm / RT: 0.99606 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -0.25 5.622e-001 0.998 0.000e+000 2.609e-001 2.609e-001 -CO2(g) -0.33 4.726e-001 0.994 0.000e+000 2.193e-001 2.193e-001 -H2O(g) -1.50 3.164e-002 0.993 0.000e+000 1.468e-002 1.468e-002 -N2(g) -1.48 3.349e-002 1.001 0.000e+000 1.554e-002 1.554e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 2.596e-002 2.596e-002 - Ca 2.519e-003 2.519e-003 - N 3.923e-003 3.923e-003 - -----------------------------Description of solution---------------------------- - - pH = 6.037 Charge balance - pe = -2.825 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 604 - Density (g/cm3) = 0.99780 - Volume (L) = 1.00497 - Activity of water = 0.999 - Ionic strength = 1.109e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 8.915e-003 - Total CO2 (mol/kg) = 2.515e-002 - Temperature (deg C) = 25.00 - Pressure (atm) = 1.10 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.110446e+002 - Total O = 5.556770e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.010e-006 9.192e-007 -5.996 -6.037 -0.041 0.00 - OH- 1.229e-008 1.101e-008 -7.910 -7.958 -0.048 -4.03 - H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 18.07 -C(-4) 8.032e-004 - CH4 8.032e-004 8.052e-004 -3.095 -3.094 0.001 32.22 -C(4) 2.515e-002 - CO2 1.624e-002 1.628e-002 -1.789 -1.788 0.001 30.26 - HCO3- 8.739e-003 7.874e-003 -2.059 -2.104 -0.045 24.70 - CaHCO3+ 1.720e-004 1.552e-004 -3.765 -3.809 -0.044 9.73 - CaCO3 1.040e-006 1.043e-006 -5.983 -5.982 0.001 -14.60 - CO3-2 6.095e-007 4.018e-007 -6.215 -6.396 -0.181 -4.08 -Ca 2.519e-003 - Ca+2 2.346e-003 1.545e-003 -2.630 -2.811 -0.181 -17.91 - CaHCO3+ 1.720e-004 1.552e-004 -3.765 -3.809 -0.044 9.73 - CaCO3 1.040e-006 1.043e-006 -5.983 -5.982 0.001 -14.60 - CaOH+ 3.106e-010 2.788e-010 -9.508 -9.555 -0.047 (0) -H(0) 5.318e-010 - H2 2.659e-010 2.666e-010 -9.575 -9.574 0.001 28.61 -N(-3) 3.878e-003 - NH4+ 3.876e-003 3.459e-003 -2.412 -2.461 -0.049 (0) - NH3 2.139e-006 2.144e-006 -5.670 -5.669 0.001 (0) -N(0) 4.460e-005 - N2 2.230e-005 2.236e-005 -4.652 -4.651 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.574 -61.623 -0.049 25.04 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.720 -83.769 -0.049 29.60 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.233 -73.232 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite -0.87 -9.21 -8.34 CaCO3 - Calcite -0.73 -9.21 -8.48 CaCO3 - CH4(g) -0.25 -3.09 -2.84 CH4 Pressure 0.6 atm, phi 0.998. - CO2(g) -0.33 -1.79 -1.46 CO2 Pressure 0.5 atm, phi 0.994. - H2(g) -6.47 -9.57 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993. - N2(g) -1.47 -4.65 -3.18 N2 Pressure 0.0 atm, phi 1.001. - NH3(g) -7.44 -5.67 1.77 NH3 - O2(g) -70.34 -73.23 -2.89 O2 - - -Reaction step 12. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed-pressure gas phase -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 1.10 atmospheres (Peng-Robinson calculation) - Gas volume: 2.31e+001 liters - Molar volume: 2.22e+001 liters/mole - P * Vm / RT: 0.99604 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -0.26 5.527e-001 0.998 0.000e+000 5.240e-001 5.240e-001 -CO2(g) -0.32 4.808e-001 0.994 0.000e+000 4.558e-001 4.558e-001 -H2O(g) -1.50 3.164e-002 0.993 0.000e+000 2.999e-002 2.999e-002 -N2(g) -1.46 3.481e-002 1.001 0.000e+000 3.300e-002 3.300e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 2.629e-002 2.629e-002 - Ca 2.518e-003 2.519e-003 - N 3.991e-003 3.991e-003 - -----------------------------Description of solution---------------------------- - - pH = 6.032 Charge balance - pe = -2.818 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 606 - Density (g/cm3) = 0.99780 - Volume (L) = 1.00519 - Activity of water = 0.999 - Ionic strength = 1.115e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 8.981e-003 - Total CO2 (mol/kg) = 2.550e-002 - Temperature (deg C) = 25.00 - Pressure (atm) = 1.10 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.110665e+002 - Total O = 5.557929e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.021e-006 9.285e-007 -5.991 -6.032 -0.041 0.00 - OH- 1.217e-008 1.090e-008 -7.915 -7.963 -0.048 -4.03 - H2O 5.551e+001 9.994e-001 1.744 -0.000 0.000 18.07 -C(-4) 7.896e-004 - CH4 7.896e-004 7.916e-004 -3.103 -3.101 0.001 32.22 -C(4) 2.550e-002 - CO2 1.652e-002 1.656e-002 -1.782 -1.781 0.001 30.26 - HCO3- 8.803e-003 7.930e-003 -2.055 -2.101 -0.045 24.70 - CaHCO3+ 1.730e-004 1.561e-004 -3.762 -3.807 -0.045 9.73 - CaCO3 1.035e-006 1.038e-006 -5.985 -5.984 0.001 -14.60 - CO3-2 6.083e-007 4.006e-007 -6.216 -6.397 -0.181 -4.08 -Ca 2.518e-003 - Ca+2 2.344e-003 1.543e-003 -2.630 -2.812 -0.182 -17.91 - CaHCO3+ 1.730e-004 1.561e-004 -3.762 -3.807 -0.045 9.73 - CaCO3 1.035e-006 1.038e-006 -5.985 -5.984 0.001 -14.60 - CaOH+ 3.071e-010 2.756e-010 -9.513 -9.560 -0.047 (0) -H(0) 5.273e-010 - H2 2.636e-010 2.643e-010 -9.579 -9.578 0.001 28.61 -N(-3) 3.944e-003 - NH4+ 3.942e-003 3.517e-003 -2.404 -2.454 -0.050 (0) - NH3 2.153e-006 2.158e-006 -5.667 -5.666 0.001 (0) -N(0) 4.636e-005 - N2 2.318e-005 2.324e-005 -4.635 -4.634 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.565 -61.613 -0.049 25.04 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.707 -83.756 -0.049 29.60 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.226 -73.225 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite -0.87 -9.21 -8.34 CaCO3 - Calcite -0.73 -9.21 -8.48 CaCO3 - CH4(g) -0.26 -3.10 -2.84 CH4 Pressure 0.6 atm, phi 0.998. - CO2(g) -0.32 -1.78 -1.46 CO2 Pressure 0.5 atm, phi 0.994. - H2(g) -6.48 -9.58 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993. - N2(g) -1.46 -4.63 -3.18 N2 Pressure 0.0 atm, phi 1.001. - NH3(g) -7.44 -5.67 1.77 NH3 - O2(g) -70.33 -73.22 -2.89 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - - USE solution 1 - USE reaction 1 - GAS_PHASE 1 Fixed volume gas phase - fixed_volume - volume 23.19 - CO2(g) 0.0 - CH4(g) 0.0 - N2(g) 0.0 - H2O(g) 0.0 - equilibrate 1 - USER_GRAPH 1 - -headings Fixed_Volume: CH4 CO2 N2 H2O - -start - 10 mM_OM = RXN * 1e3 - 20 PLOT_XY -10, -10, line_width = 0, symbol_size = 0 - 30 PLOT_XY mM_OM, SI("CH4(g)"), color = Black, symbol = Circle - 40 PLOT_XY mM_OM, SI("CO2(g)"), color = Red, symbol = Circle - 50 PLOT_XY mM_OM, SI("N2(g)"), color = Teal, symbol = Circle - 60 PLOT_XY mM_OM, SI("H2O(g)"), color = Blue, symbol = Circle, symbol_size = 5 - -end - USER_GRAPH 2 - -headings Fixed_V:...Pressure Fixed_V:...Volume - -start - 10 mM_OM = RXN * 1e3 - 20 tot_p = SR("CH4(g)") + SR("CO2(g)") + SR("N2(g)") + SR("H2O(g)") - 30 PLOT_XY mM_OM, LOG10(tot_p), color = Magenta, symbol = Circle - 40 PLOT_XY mM_OM, 23.19, color = Cyan, line_width = 1 symbol = Circle, y_axis = 2 - -end - END --------------------------------------------------------- -Beginning of initial gas_phase-composition calculations. --------------------------------------------------------- - -Gas_Phase 1. Fixed volume gas phase - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.06 atmospheres - Gas volume: 2.32e+001 liters - Molar volume: 3.88e+002 liters/mole - - Moles in gas - ---------------------------------- -Component log P P Initial Final Delta - -CH4(g) -21.50 3.135e-022 2.972e-022 2.972e-022 0.000e+000 -CO2(g) -1.50 3.162e-002 2.997e-002 2.997e-002 0.000e+000 -H2O(g) -1.50 3.141e-002 2.977e-002 2.977e-002 0.000e+000 -N2(g) -99.99 0.000e+000 0.000e+000 0.000e+000 0.000e+000 - -WARNING: While initializing gas phase composition by equilibrating: - Found definitions of gas' critical temperature and pressure. - Going to use Peng-Robinson in subsequent calculations. - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Gas phase after simulation 3. -Using reaction 1. - -Reaction 1. - - 1.000e-003 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.06 atmospheres (Peng-Robinson calculation) - Gas volume: 2.32e+001 liters - Molar volume: 3.81e+002 liters/mole - P * Vm / RT: 0.99943 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -3.26 5.529e-004 1.000 2.972e-022 5.243e-004 5.243e-004 -CO2(g) -1.49 3.208e-002 1.000 2.997e-002 3.042e-002 4.560e-004 -H2O(g) -1.50 3.144e-002 0.999 2.977e-002 2.982e-002 4.337e-005 -N2(g) -4.45 3.529e-005 1.000 0.000e+000 3.347e-005 3.347e-005 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 6.143e-003 6.143e-003 - Ca 2.519e-003 2.519e-003 - N 3.065e-006 3.065e-006 - -----------------------------Description of solution---------------------------- - - pH = 6.960 Charge balance - pe = -3.518 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 458 - Density (g/cm3) = 0.99734 - Volume (L) = 1.00338 - Activity of water = 1.000 - Ionic strength = 7.334e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.041e-003 - Total CO2 (mol/kg) = 6.142e-003 - Temperature (deg C) = 25.00 - Pressure (atm) = 0.06 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.110125e+002 - Total O = 5.552103e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.188e-007 1.097e-007 -6.925 -6.960 -0.035 0.00 - OH- 1.011e-007 9.227e-008 -6.995 -7.035 -0.040 -4.05 - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -C(-4) 7.925e-007 - CH4 7.925e-007 7.939e-007 -6.101 -6.100 0.001 32.22 -C(4) 6.142e-003 - HCO3- 4.918e-003 4.507e-003 -2.308 -2.346 -0.038 24.66 - CO2 1.110e-003 1.112e-003 -2.955 -2.954 0.001 30.25 - CaHCO3+ 1.063e-004 9.755e-005 -3.973 -4.011 -0.037 9.71 - CaCO3 5.483e-006 5.492e-006 -5.261 -5.260 0.001 -14.61 - CO3-2 2.733e-006 1.927e-006 -5.563 -5.715 -0.152 -4.17 -Ca 2.519e-003 - Ca+2 2.407e-003 1.696e-003 -2.618 -2.770 -0.152 -17.98 - CaHCO3+ 1.063e-004 9.755e-005 -3.973 -4.011 -0.037 9.71 - CaCO3 5.483e-006 5.492e-006 -5.261 -5.260 0.001 -14.61 - CaOH+ 2.809e-009 2.567e-009 -8.552 -8.591 -0.039 (0) -H(0) 1.846e-010 - H2 9.228e-011 9.244e-011 -10.035 -10.034 0.001 28.61 -N(-3) 3.018e-006 - NH4+ 3.004e-006 2.735e-006 -5.522 -5.563 -0.041 (0) - NH3 1.419e-008 1.421e-008 -7.848 -7.847 0.001 (0) -N(0) 4.703e-008 - N2 2.351e-008 2.355e-008 -7.629 -7.628 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.458 -61.498 -0.040 25.02 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.144 -83.184 -0.040 29.58 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -72.313 -72.312 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 0 atm) - - Aragonite -0.15 -8.49 -8.34 CaCO3 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -3.26 -6.10 -2.84 CH4 Pressure 0.0 atm, phi 1.000. - CO2(g) -1.49 -2.95 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - H2(g) -6.93 -10.03 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999. - N2(g) -4.45 -7.63 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -9.62 -7.85 1.77 NH3 - O2(g) -69.42 -72.31 -2.89 O2 - - -Reaction step 2. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Gas phase after simulation 3. -Using reaction 1. - -Reaction 1. - - 2.000e-003 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.07 atmospheres (Peng-Robinson calculation) - Gas volume: 2.32e+001 liters - Molar volume: 3.75e+002 liters/mole - P * Vm / RT: 0.99943 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -2.96 1.106e-003 1.000 2.972e-022 1.049e-003 1.049e-003 -CO2(g) -1.49 3.256e-002 1.000 2.997e-002 3.088e-002 9.115e-004 -H2O(g) -1.50 3.144e-002 0.999 2.977e-002 2.982e-002 4.367e-005 -N2(g) -4.15 7.081e-005 1.000 0.000e+000 6.716e-005 6.716e-005 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 6.163e-003 6.163e-003 - Ca 2.519e-003 2.519e-003 - N 5.688e-006 5.688e-006 - -----------------------------Description of solution---------------------------- - - pH = 6.954 Charge balance - pe = -3.548 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 458 - Density (g/cm3) = 0.99734 - Volume (L) = 1.00338 - Activity of water = 1.000 - Ionic strength = 7.336e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.044e-003 - Total CO2 (mol/kg) = 6.162e-003 - Temperature (deg C) = 25.00 - Pressure (atm) = 0.07 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.110126e+002 - Total O = 5.552112e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.206e-007 1.113e-007 -6.919 -6.954 -0.035 0.00 - OH- 9.969e-008 9.096e-008 -7.001 -7.041 -0.040 -4.05 - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -C(-4) 1.585e-006 - CH4 1.585e-006 1.588e-006 -5.800 -5.799 0.001 32.22 -C(4) 6.162e-003 - HCO3- 4.921e-003 4.509e-003 -2.308 -2.346 -0.038 24.66 - CO2 1.126e-003 1.128e-003 -2.948 -2.948 0.001 30.25 - CaHCO3+ 1.064e-004 9.760e-005 -3.973 -4.011 -0.037 9.71 - CaCO3 5.408e-006 5.417e-006 -5.267 -5.266 0.001 -14.61 - CO3-2 2.696e-006 1.901e-006 -5.569 -5.721 -0.152 -4.17 -Ca 2.519e-003 - Ca+2 2.407e-003 1.696e-003 -2.618 -2.770 -0.152 -17.98 - CaHCO3+ 1.064e-004 9.760e-005 -3.973 -4.011 -0.037 9.71 - CaCO3 5.408e-006 5.417e-006 -5.267 -5.266 0.001 -14.61 - CaOH+ 2.769e-009 2.530e-009 -8.558 -8.597 -0.039 (0) -H(0) 2.187e-010 - H2 1.093e-010 1.095e-010 -9.961 -9.960 0.001 28.61 -N(-3) 5.594e-006 - NH4+ 5.568e-006 5.068e-006 -5.254 -5.295 -0.041 (0) - NH3 2.592e-008 2.596e-008 -7.586 -7.586 0.001 (0) -N(0) 9.437e-008 - N2 4.718e-008 4.726e-008 -7.326 -7.325 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.423 -61.463 -0.040 25.02 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.183 -83.223 -0.040 29.58 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -72.460 -72.459 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 0 atm) - - Aragonite -0.16 -8.49 -8.34 CaCO3 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -2.96 -5.80 -2.84 CH4 Pressure 0.0 atm, phi 1.000. - CO2(g) -1.49 -2.95 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - H2(g) -6.86 -9.96 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999. - N2(g) -4.15 -7.33 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -9.36 -7.59 1.77 NH3 - O2(g) -69.57 -72.46 -2.89 O2 - - -Reaction step 3. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Gas phase after simulation 3. -Using reaction 1. - -Reaction 1. - - 3.000e-003 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.07 atmospheres (Peng-Robinson calculation) - Gas volume: 2.32e+001 liters - Molar volume: 3.69e+002 liters/mole - P * Vm / RT: 0.99943 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -2.78 1.659e-003 1.000 2.972e-022 1.573e-003 1.573e-003 -CO2(g) -1.48 3.304e-002 1.000 2.997e-002 3.134e-002 1.367e-003 -H2O(g) -1.50 3.144e-002 0.999 2.977e-002 2.982e-002 4.397e-005 -N2(g) -3.97 1.064e-004 1.000 0.000e+000 1.009e-004 1.009e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 6.183e-003 6.183e-003 - Ca 2.519e-003 2.519e-003 - N 8.193e-006 8.193e-006 - -----------------------------Description of solution---------------------------- - - pH = 6.948 Charge balance - pe = -3.564 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 458 - Density (g/cm3) = 0.99735 - Volume (L) = 1.00338 - Activity of water = 1.000 - Ionic strength = 7.339e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.046e-003 - Total CO2 (mol/kg) = 6.181e-003 - Temperature (deg C) = 25.00 - Pressure (atm) = 0.07 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 - Total H = 1.110127e+002 - Total O = 5.552120e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.223e-007 1.128e-007 -6.913 -6.948 -0.035 0.00 - OH- 9.829e-008 8.969e-008 -7.007 -7.047 -0.040 -4.05 - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -C(-4) 2.378e-006 - CH4 2.378e-006 2.382e-006 -5.624 -5.623 0.001 32.22 -C(4) 6.181e-003 - HCO3- 4.924e-003 4.512e-003 -2.308 -2.346 -0.038 24.66 - CO2 1.143e-003 1.145e-003 -2.942 -2.941 0.001 30.25 - CaHCO3+ 1.064e-004 9.765e-005 -3.973 -4.010 -0.037 9.71 - CaCO3 5.335e-006 5.344e-006 -5.273 -5.272 0.001 -14.61 - CO3-2 2.659e-006 1.875e-006 -5.575 -5.727 -0.152 -4.17 -Ca 2.519e-003 - Ca+2 2.407e-003 1.696e-003 -2.618 -2.770 -0.152 -17.98 - CaHCO3+ 1.064e-004 9.765e-005 -3.973 -4.010 -0.037 9.71 - CaCO3 5.335e-006 5.344e-006 -5.273 -5.272 0.001 -14.61 - CaOH+ 2.730e-009 2.495e-009 -8.564 -8.603 -0.039 (0) -H(0) 2.411e-010 - H2 1.206e-010 1.208e-010 -9.919 -9.918 0.001 28.61 -N(-3) 8.051e-006 - NH4+ 8.015e-006 7.296e-006 -5.096 -5.137 -0.041 (0) - NH3 3.678e-008 3.685e-008 -7.434 -7.434 0.001 (0) -N(0) 1.418e-007 - N2 7.089e-008 7.101e-008 -7.149 -7.149 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.405 -61.445 -0.040 25.02 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.207 -83.247 -0.040 29.58 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -72.545 -72.544 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 0 atm) - - Aragonite -0.16 -8.50 -8.34 CaCO3 - Calcite -0.02 -8.50 -8.48 CaCO3 - CH4(g) -2.78 -5.62 -2.84 CH4 Pressure 0.0 atm, phi 1.000. - CO2(g) -1.48 -2.94 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - H2(g) -6.82 -9.92 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999. - N2(g) -3.97 -7.15 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -9.20 -7.43 1.77 NH3 - O2(g) -69.65 -72.54 -2.89 O2 - - -Reaction step 4. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Gas phase after simulation 3. -Using reaction 1. - -Reaction 1. - - 4.000e-003 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.07 atmospheres (Peng-Robinson calculation) - Gas volume: 2.32e+001 liters - Molar volume: 3.63e+002 liters/mole - P * Vm / RT: 0.99943 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -2.66 2.212e-003 1.000 2.972e-022 2.098e-003 2.098e-003 -CO2(g) -1.47 3.352e-002 1.000 2.997e-002 3.179e-002 1.823e-003 -H2O(g) -1.50 3.144e-002 0.999 2.977e-002 2.982e-002 4.427e-005 -N2(g) -3.85 1.420e-004 1.000 0.000e+000 1.347e-004 1.347e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 6.203e-003 6.203e-003 - Ca 2.519e-003 2.519e-003 - N 1.064e-005 1.064e-005 - -----------------------------Description of solution---------------------------- - - pH = 6.942 Charge balance - pe = -3.572 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 458 - Density (g/cm3) = 0.99735 - Volume (L) = 1.00338 - Activity of water = 1.000 - Ionic strength = 7.341e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.048e-003 - Total CO2 (mol/kg) = 6.200e-003 - Temperature (deg C) = 25.00 - Pressure (atm) = 0.07 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 - Total H = 1.110128e+002 - Total O = 5.552129e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.240e-007 1.144e-007 -6.907 -6.942 -0.035 0.00 - OH- 9.693e-008 8.845e-008 -7.014 -7.053 -0.040 -4.05 - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -C(-4) 3.171e-006 - CH4 3.171e-006 3.176e-006 -5.499 -5.498 0.001 32.22 -C(4) 6.200e-003 - HCO3- 4.926e-003 4.514e-003 -2.307 -2.345 -0.038 24.66 - CO2 1.159e-003 1.161e-003 -2.936 -2.935 0.001 30.25 - CaHCO3+ 1.065e-004 9.769e-005 -3.973 -4.010 -0.037 9.71 - CaCO3 5.263e-006 5.272e-006 -5.279 -5.278 0.001 -14.61 - CO3-2 2.624e-006 1.850e-006 -5.581 -5.733 -0.152 -4.17 -Ca 2.519e-003 - Ca+2 2.407e-003 1.696e-003 -2.618 -2.771 -0.152 -17.98 - CaHCO3+ 1.065e-004 9.769e-005 -3.973 -4.010 -0.037 9.71 - CaCO3 5.263e-006 5.272e-006 -5.279 -5.278 0.001 -14.61 - CaOH+ 2.692e-009 2.460e-009 -8.570 -8.609 -0.039 (0) -H(0) 2.582e-010 - H2 1.291e-010 1.293e-010 -9.889 -9.888 0.001 28.61 -N(-3) 1.045e-005 - NH4+ 1.040e-005 9.469e-006 -4.983 -5.024 -0.041 (0) - NH3 4.708e-008 4.716e-008 -7.327 -7.326 0.001 (0) -N(0) 1.893e-007 - N2 9.463e-008 9.479e-008 -7.024 -7.023 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.392 -61.433 -0.040 25.02 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.224 -83.264 -0.040 29.58 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -72.604 -72.603 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 0 atm) - - Aragonite -0.17 -8.50 -8.34 CaCO3 - Calcite -0.02 -8.50 -8.48 CaCO3 - CH4(g) -2.66 -5.50 -2.84 CH4 Pressure 0.0 atm, phi 1.000. - CO2(g) -1.47 -2.94 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - H2(g) -6.79 -9.89 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999. - N2(g) -3.85 -7.02 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -9.10 -7.33 1.77 NH3 - O2(g) -69.71 -72.60 -2.89 O2 - - -Reaction step 5. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Gas phase after simulation 3. -Using reaction 1. - -Reaction 1. - - 8.000e-003 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.07 atmospheres (Peng-Robinson calculation) - Gas volume: 2.32e+001 liters - Molar volume: 3.42e+002 liters/mole - P * Vm / RT: 0.99943 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -2.35 4.425e-003 1.000 2.972e-022 4.196e-003 4.196e-003 -CO2(g) -1.45 3.544e-002 1.000 2.997e-002 3.361e-002 3.645e-003 -H2O(g) -1.50 3.144e-002 0.999 2.977e-002 2.982e-002 4.547e-005 -N2(g) -3.55 2.846e-004 1.000 0.000e+000 2.699e-004 2.699e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 6.282e-003 6.282e-003 - Ca 2.519e-003 2.519e-003 - N 2.020e-005 2.020e-005 - -----------------------------Description of solution---------------------------- - - pH = 6.918 Charge balance - pe = -3.584 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 458 - Density (g/cm3) = 0.99735 - Volume (L) = 1.00339 - Activity of water = 1.000 - Ionic strength = 7.351e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.058e-003 - Total CO2 (mol/kg) = 6.276e-003 - Temperature (deg C) = 25.00 - Pressure (atm) = 0.07 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110132e+002 - Total O = 5.552165e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.308e-007 1.207e-007 -6.883 -6.918 -0.035 0.00 - OH- 9.187e-008 8.382e-008 -7.037 -7.077 -0.040 -4.05 - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -C(-4) 6.342e-006 - CH4 6.342e-006 6.353e-006 -5.198 -5.197 0.001 32.22 -C(4) 6.276e-003 - HCO3- 4.936e-003 4.523e-003 -2.307 -2.345 -0.038 24.66 - CO2 1.226e-003 1.228e-003 -2.912 -2.911 0.001 30.25 - CaHCO3+ 1.067e-004 9.787e-005 -3.972 -4.009 -0.037 9.71 - CaCO3 4.997e-006 5.005e-006 -5.301 -5.301 0.001 -14.61 - CO3-2 2.492e-006 1.757e-006 -5.603 -5.755 -0.152 -4.16 -Ca 2.519e-003 - Ca+2 2.407e-003 1.696e-003 -2.618 -2.771 -0.152 -17.98 - CaHCO3+ 1.067e-004 9.787e-005 -3.972 -4.009 -0.037 9.71 - CaCO3 4.997e-006 5.005e-006 -5.301 -5.301 0.001 -14.61 - CaOH+ 2.551e-009 2.331e-009 -8.593 -8.632 -0.039 (0) -H(0) 3.028e-010 - H2 1.514e-010 1.517e-010 -9.820 -9.819 0.001 28.61 -N(-3) 1.982e-005 - NH4+ 1.974e-005 1.796e-005 -4.705 -4.746 -0.041 (0) - NH3 8.465e-008 8.479e-008 -7.072 -7.072 0.001 (0) -N(0) 3.793e-007 - N2 1.896e-007 1.899e-007 -6.722 -6.721 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.369 -61.409 -0.040 25.02 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.270 -83.310 -0.040 29.58 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -72.743 -72.742 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 0 atm) - - Aragonite -0.19 -8.53 -8.34 CaCO3 - Calcite -0.05 -8.53 -8.48 CaCO3 - CH4(g) -2.35 -5.20 -2.84 CH4 Pressure 0.0 atm, phi 1.000. - CO2(g) -1.45 -2.91 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - H2(g) -6.72 -9.82 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999. - N2(g) -3.55 -6.72 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -8.84 -7.07 1.77 NH3 - O2(g) -69.85 -72.74 -2.89 O2 - - -Reaction step 6. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Gas phase after simulation 3. -Using reaction 1. - -Reaction 1. - - 1.600e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.08 atmospheres (Peng-Robinson calculation) - Gas volume: 2.32e+001 liters - Molar volume: 3.05e+002 liters/mole - P * Vm / RT: 0.99942 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -2.05 8.850e-003 1.000 2.972e-022 8.393e-003 8.393e-003 -CO2(g) -1.41 3.929e-002 1.000 2.997e-002 3.726e-002 7.290e-003 -H2O(g) -1.50 3.145e-002 0.999 2.977e-002 2.982e-002 4.787e-005 -N2(g) -3.24 5.697e-004 1.000 0.000e+000 5.403e-004 5.403e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 6.441e-003 6.441e-003 - Ca 2.519e-003 2.519e-003 - N 3.938e-005 3.938e-005 - -----------------------------Description of solution---------------------------- - - pH = 6.875 Charge balance - pe = -3.573 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 459 - Density (g/cm3) = 0.99735 - Volume (L) = 1.00341 - Activity of water = 1.000 - Ionic strength = 7.370e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.077e-003 - Total CO2 (mol/kg) = 6.428e-003 - Temperature (deg C) = 25.00 - Pressure (atm) = 0.08 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.110141e+002 - Total O = 5.552236e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.445e-007 1.333e-007 -6.840 -6.875 -0.035 0.00 - OH- 8.322e-008 7.592e-008 -7.080 -7.120 -0.040 -4.05 - H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 -C(-4) 1.268e-005 - CH4 1.268e-005 1.271e-005 -4.897 -4.896 0.001 32.22 -C(4) 6.428e-003 - HCO3- 4.956e-003 4.541e-003 -2.305 -2.343 -0.038 24.66 - CO2 1.359e-003 1.361e-003 -2.867 -2.866 0.001 30.25 - CaHCO3+ 1.071e-004 9.821e-005 -3.970 -4.008 -0.037 9.71 - CaCO3 4.542e-006 4.550e-006 -5.343 -5.342 0.001 -14.61 - CO3-2 2.267e-006 1.597e-006 -5.645 -5.797 -0.152 -4.16 -Ca 2.519e-003 - Ca+2 2.407e-003 1.695e-003 -2.618 -2.771 -0.152 -17.98 - CaHCO3+ 1.071e-004 9.821e-005 -3.970 -4.008 -0.037 9.71 - CaCO3 4.542e-006 4.550e-006 -5.343 -5.342 0.001 -14.61 - CaOH+ 2.310e-009 2.110e-009 -8.636 -8.676 -0.039 (0) -H(0) 3.509e-010 - H2 1.755e-010 1.758e-010 -9.756 -9.755 0.001 28.61 -N(-3) 3.862e-005 - NH4+ 3.847e-005 3.501e-005 -4.415 -4.456 -0.041 (0) - NH3 1.494e-007 1.497e-007 -6.826 -6.825 0.001 (0) -N(0) 7.592e-007 - N2 3.796e-007 3.802e-007 -6.421 -6.420 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.357 -61.397 -0.040 25.02 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.322 -83.362 -0.040 29.58 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -72.871 -72.870 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 0 atm) - - Aragonite -0.23 -8.57 -8.34 CaCO3 - Calcite -0.09 -8.57 -8.48 CaCO3 - CH4(g) -2.05 -4.90 -2.84 CH4 Pressure 0.0 atm, phi 1.000. - CO2(g) -1.41 -2.87 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - H2(g) -6.65 -9.76 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999. - N2(g) -3.24 -6.42 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -8.59 -6.82 1.77 NH3 - O2(g) -69.98 -72.87 -2.89 O2 - - -Reaction step 7. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Gas phase after simulation 3. -Using reaction 1. - -Reaction 1. - - 3.200e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.10 atmospheres (Peng-Robinson calculation) - Gas volume: 2.32e+001 liters - Molar volume: 2.51e+002 liters/mole - P * Vm / RT: 0.99938 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -1.75 1.770e-002 1.000 2.972e-022 1.679e-002 1.679e-002 -CO2(g) -1.33 4.697e-002 0.999 2.997e-002 4.455e-002 1.458e-002 -H2O(g) -1.50 3.145e-002 0.999 2.977e-002 2.983e-002 5.267e-005 -N2(g) -2.94 1.139e-003 1.000 0.000e+000 1.080e-003 1.080e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 6.760e-003 6.760e-003 - Ca 2.519e-003 2.519e-003 - N 8.002e-005 8.002e-005 - -----------------------------Description of solution---------------------------- - - pH = 6.801 Charge balance - pe = -3.527 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 461 - Density (g/cm3) = 0.99736 - Volume (L) = 1.00345 - Activity of water = 1.000 - Ionic strength = 7.410e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.116e-003 - Total CO2 (mol/kg) = 6.735e-003 - Temperature (deg C) = 25.00 - Pressure (atm) = 0.10 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.110159e+002 - Total O = 5.552377e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.713e-007 1.581e-007 -6.766 -6.801 -0.035 0.00 - OH- 7.019e-008 6.402e-008 -7.154 -7.194 -0.040 -4.05 - H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 -C(-4) 2.537e-005 - CH4 2.537e-005 2.541e-005 -4.596 -4.595 0.001 32.22 -C(4) 6.735e-003 - HCO3- 4.997e-003 4.577e-003 -2.301 -2.339 -0.038 24.66 - CO2 1.624e-003 1.627e-003 -2.789 -2.789 0.001 30.25 - CaHCO3+ 1.078e-004 9.892e-005 -3.967 -4.005 -0.038 9.71 - CaCO3 3.857e-006 3.864e-006 -5.414 -5.413 0.001 -14.61 - CO3-2 1.929e-006 1.358e-006 -5.715 -5.867 -0.152 -4.16 -Ca 2.519e-003 - Ca+2 2.407e-003 1.694e-003 -2.618 -2.771 -0.153 -17.97 - CaHCO3+ 1.078e-004 9.892e-005 -3.967 -4.005 -0.038 9.71 - CaCO3 3.857e-006 3.864e-006 -5.414 -5.413 0.001 -14.61 - CaOH+ 1.946e-009 1.778e-009 -8.711 -8.750 -0.039 (0) -H(0) 3.991e-010 - H2 1.996e-010 1.999e-010 -9.700 -9.699 0.001 28.61 -N(-3) 7.850e-005 - NH4+ 7.825e-005 7.120e-005 -4.107 -4.148 -0.041 (0) - NH3 2.562e-007 2.567e-007 -6.591 -6.591 0.001 (0) -N(0) 1.517e-006 - N2 7.587e-007 7.600e-007 -6.120 -6.119 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.364 -61.405 -0.040 25.02 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.385 -83.426 -0.040 29.58 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -72.982 -72.982 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 0 atm) - - Aragonite -0.30 -8.64 -8.34 CaCO3 - Calcite -0.16 -8.64 -8.48 CaCO3 - CH4(g) -1.75 -4.60 -2.84 CH4 Pressure 0.0 atm, phi 1.000. - CO2(g) -1.33 -2.79 -1.46 CO2 Pressure 0.0 atm, phi 0.999. - H2(g) -6.60 -9.70 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999. - N2(g) -2.94 -6.12 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -8.36 -6.59 1.77 NH3 - O2(g) -70.09 -72.98 -2.89 O2 - - -Reaction step 8. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Gas phase after simulation 3. -Using reaction 1. - -Reaction 1. - - 6.400e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.13 atmospheres (Peng-Robinson calculation) - Gas volume: 2.32e+001 liters - Molar volume: 1.86e+002 liters/mole - P * Vm / RT: 0.99930 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -1.45 3.539e-002 1.000 2.972e-022 3.357e-002 3.357e-002 -CO2(g) -1.21 6.233e-002 0.999 2.997e-002 5.912e-002 2.915e-002 -H2O(g) -1.50 3.146e-002 0.999 2.977e-002 2.984e-002 6.225e-005 -N2(g) -2.64 2.271e-003 1.000 0.000e+000 2.154e-003 2.154e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 7.407e-003 7.407e-003 - Ca 2.519e-003 2.519e-003 - N 1.715e-004 1.715e-004 - -----------------------------Description of solution---------------------------- - - pH = 6.686 Charge balance - pe = -3.434 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 464 - Density (g/cm3) = 0.99737 - Volume (L) = 1.00353 - Activity of water = 1.000 - Ionic strength = 7.498e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.206e-003 - Total CO2 (mol/kg) = 7.356e-003 - Temperature (deg C) = 25.00 - Pressure (atm) = 0.13 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.110195e+002 - Total O = 5.552662e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 2.235e-007 2.061e-007 -6.651 -6.686 -0.035 0.00 - OH- 5.387e-008 4.911e-008 -7.269 -7.309 -0.040 -4.05 - H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 -C(-4) 5.071e-005 - CH4 5.071e-005 5.080e-005 -4.295 -4.294 0.001 32.22 -C(4) 7.356e-003 - HCO3- 5.087e-003 4.658e-003 -2.294 -2.332 -0.038 24.67 - CO2 2.155e-003 2.159e-003 -2.667 -2.666 0.001 30.25 - CaHCO3+ 1.096e-004 1.004e-004 -3.960 -3.998 -0.038 9.71 - CaCO3 3.005e-006 3.010e-006 -5.522 -5.521 0.001 -14.61 - CO3-2 1.508e-006 1.060e-006 -5.822 -5.975 -0.153 -4.16 -Ca 2.519e-003 - Ca+2 2.406e-003 1.690e-003 -2.619 -2.772 -0.153 -17.97 - CaHCO3+ 1.096e-004 1.004e-004 -3.960 -3.998 -0.038 9.71 - CaCO3 3.005e-006 3.010e-006 -5.522 -5.521 0.001 -14.61 - CaOH+ 1.490e-009 1.361e-009 -8.827 -8.866 -0.039 (0) -H(0) 4.422e-010 - H2 2.211e-010 2.215e-010 -9.655 -9.655 0.001 28.61 -N(-3) 1.685e-004 - NH4+ 1.681e-004 1.529e-004 -3.774 -3.816 -0.041 (0) - NH3 4.220e-007 4.227e-007 -6.375 -6.374 0.001 (0) -N(0) 3.026e-006 - N2 1.513e-006 1.516e-006 -5.820 -5.819 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.396 -61.437 -0.041 25.02 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.462 -83.502 -0.041 29.58 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.072 -73.071 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 0 atm) - - Aragonite -0.41 -8.75 -8.34 CaCO3 - Calcite -0.27 -8.75 -8.48 CaCO3 - CH4(g) -1.45 -4.29 -2.84 CH4 Pressure 0.0 atm, phi 1.000. - CO2(g) -1.21 -2.67 -1.46 CO2 Pressure 0.1 atm, phi 0.999. - H2(g) -6.55 -9.65 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999. - N2(g) -2.64 -5.82 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -8.14 -6.37 1.77 NH3 - O2(g) -70.18 -73.07 -2.89 O2 - - -Reaction step 9. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Gas phase after simulation 3. -Using reaction 1. - -Reaction 1. - - 1.250e-001 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.20 atmospheres (Peng-Robinson calculation) - Gas volume: 2.32e+001 liters - Molar volume: 1.24e+002 liters/mole - P * Vm / RT: 0.99910 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -1.16 6.909e-002 1.000 2.972e-022 6.554e-002 6.554e-002 -CO2(g) -1.04 9.158e-002 0.999 2.997e-002 8.688e-002 5.691e-002 -H2O(g) -1.50 3.147e-002 0.998 2.977e-002 2.986e-002 8.048e-005 -N2(g) -2.36 4.414e-003 1.000 0.000e+000 4.187e-003 4.187e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 8.667e-003 8.668e-003 - Ca 2.519e-003 2.519e-003 - N 3.757e-004 3.758e-004 - -----------------------------Description of solution---------------------------- - - pH = 6.535 Charge balance - pe = -3.298 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 472 - Density (g/cm3) = 0.99740 - Volume (L) = 1.00368 - Activity of water = 1.000 - Ionic strength = 7.694e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.407e-003 - Total CO2 (mol/kg) = 8.568e-003 - Temperature (deg C) = 25.00 - Pressure (atm) = 0.20 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 - Total H = 1.110263e+002 - Total O = 5.553208e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 3.164e-007 2.915e-007 -6.500 -6.535 -0.036 0.00 - OH- 3.812e-008 3.471e-008 -7.419 -7.460 -0.041 -4.05 - H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 -C(-4) 9.899e-005 - CH4 9.899e-005 9.916e-005 -4.004 -4.004 0.001 32.22 -C(4) 8.568e-003 - HCO3- 5.287e-003 4.836e-003 -2.277 -2.315 -0.039 24.67 - CO2 3.165e-003 3.170e-003 -2.500 -2.499 0.001 30.25 - CaHCO3+ 1.133e-004 1.037e-004 -3.946 -3.984 -0.038 9.71 - CaCO3 2.194e-006 2.197e-006 -5.659 -5.658 0.001 -14.60 - CO3-2 1.111e-006 7.780e-007 -5.954 -6.109 -0.155 -4.16 -Ca 2.519e-003 - Ca+2 2.403e-003 1.681e-003 -2.619 -2.774 -0.155 -17.97 - CaHCO3+ 1.133e-004 1.037e-004 -3.946 -3.984 -0.038 9.71 - CaCO3 2.194e-006 2.197e-006 -5.659 -5.658 0.001 -14.60 - CaOH+ 1.049e-009 9.570e-010 -8.979 -9.019 -0.040 (0) -H(0) 4.747e-010 - H2 2.374e-010 2.378e-010 -9.625 -9.624 0.001 28.61 -N(-3) 3.699e-004 - NH4+ 3.692e-004 3.354e-004 -3.433 -3.474 -0.042 (0) - NH3 6.545e-007 6.556e-007 -6.184 -6.183 0.001 (0) -N(0) 5.881e-006 - N2 2.940e-006 2.946e-006 -5.532 -5.531 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.448 -61.490 -0.041 25.02 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.545 -83.586 -0.041 29.58 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.133 -73.133 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 0 atm) - - Aragonite -0.55 -8.88 -8.34 CaCO3 - Calcite -0.40 -8.88 -8.48 CaCO3 - CH4(g) -1.16 -4.00 -2.84 CH4 Pressure 0.1 atm, phi 1.000. - CO2(g) -1.04 -2.50 -1.46 CO2 Pressure 0.1 atm, phi 0.999. - H2(g) -6.52 -9.62 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.998. - N2(g) -2.36 -5.53 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -7.95 -6.18 1.77 NH3 - O2(g) -70.24 -73.13 -2.89 O2 - - -Reaction step 10. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Gas phase after simulation 3. -Using reaction 1. - -Reaction 1. - - 2.500e-001 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.33 atmospheres (Peng-Robinson calculation) - Gas volume: 2.32e+001 liters - Molar volume: 7.41e+001 liters/mole - P * Vm / RT: 0.99866 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -0.86 1.381e-001 0.999 2.972e-022 1.310e-001 1.310e-001 -CO2(g) -0.82 1.514e-001 0.998 2.997e-002 1.437e-001 1.138e-001 -H2O(g) -1.50 3.150e-002 0.997 2.977e-002 2.989e-002 1.178e-004 -N2(g) -2.06 8.764e-003 1.000 0.000e+000 8.318e-003 8.318e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.131e-002 1.131e-002 - Ca 2.518e-003 2.519e-003 - N 8.639e-004 8.640e-004 - -----------------------------Description of solution---------------------------- - - pH = 6.354 Charge balance - pe = -3.127 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 490 - Density (g/cm3) = 0.99746 - Volume (L) = 1.00398 - Activity of water = 1.000 - Ionic strength = 8.159e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.889e-003 - Total CO2 (mol/kg) = 1.112e-002 - Temperature (deg C) = 25.00 - Pressure (atm) = 0.33 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.110405e+002 - Total O = 5.554334e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 4.817e-007 4.430e-007 -6.317 -6.354 -0.036 0.00 - OH- 2.515e-008 2.284e-008 -7.600 -7.641 -0.042 -4.05 - H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 -C(-4) 1.977e-004 - CH4 1.977e-004 1.981e-004 -3.704 -3.703 0.001 32.22 -C(4) 1.112e-002 - HCO3- 5.762e-003 5.259e-003 -2.239 -2.279 -0.040 24.67 - CO2 5.229e-003 5.239e-003 -2.282 -2.281 0.001 30.25 - CaHCO3+ 1.219e-004 1.114e-004 -3.914 -3.953 -0.039 9.72 - CaCO3 1.550e-006 1.553e-006 -5.810 -5.809 0.001 -14.60 - CO3-2 8.025e-007 5.567e-007 -6.096 -6.254 -0.159 -4.14 -Ca 2.518e-003 - Ca+2 2.395e-003 1.660e-003 -2.621 -2.780 -0.159 -17.96 - CaHCO3+ 1.219e-004 1.114e-004 -3.914 -3.953 -0.039 9.72 - CaCO3 1.550e-006 1.553e-006 -5.810 -5.809 0.001 -14.60 - CaOH+ 6.834e-010 6.218e-010 -9.165 -9.206 -0.041 (0) -H(0) 4.977e-010 - H2 2.489e-010 2.493e-010 -9.604 -9.603 0.001 28.61 -N(-3) 8.522e-004 - NH4+ 8.512e-004 7.712e-004 -3.070 -3.113 -0.043 (0) - NH3 9.902e-007 9.920e-007 -6.004 -6.003 0.001 (0) -N(0) 1.168e-005 - N2 5.838e-006 5.849e-006 -5.234 -5.233 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.511 -61.553 -0.042 25.02 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.628 -83.670 -0.042 29.59 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.175 -73.174 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 0 atm) - - Aragonite -0.70 -9.03 -8.34 CaCO3 - Calcite -0.55 -9.03 -8.48 CaCO3 - CH4(g) -0.86 -3.70 -2.84 CH4 Pressure 0.1 atm, phi 0.999. - CO2(g) -0.82 -2.28 -1.46 CO2 Pressure 0.2 atm, phi 0.998. - H2(g) -6.50 -9.60 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.997. - N2(g) -2.06 -5.23 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -7.77 -6.00 1.77 NH3 - O2(g) -70.28 -73.17 -2.89 O2 - - -Reaction step 11. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Gas phase after simulation 3. -Using reaction 1. - -Reaction 1. - - 5.000e-001 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.60 atmospheres (Peng-Robinson calculation) - Gas volume: 2.32e+001 liters - Molar volume: 4.10e+001 liters/mole - P * Vm / RT: 0.99774 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -0.56 2.758e-001 0.999 2.972e-022 2.620e-001 2.620e-001 -CO2(g) -0.57 2.709e-001 0.997 2.997e-002 2.574e-001 2.274e-001 -H2O(g) -1.50 3.154e-002 0.996 2.977e-002 2.997e-002 1.923e-004 -N2(g) -1.76 1.740e-002 1.000 0.000e+000 1.653e-002 1.653e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.668e-002 1.669e-002 - Ca 2.518e-003 2.519e-003 - N 1.936e-003 1.937e-003 - -----------------------------Description of solution---------------------------- - - pH = 6.172 Charge balance - pe = -2.951 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 530 - Density (g/cm3) = 0.99758 - Volume (L) = 1.00459 - Activity of water = 1.000 - Ionic strength = 9.183e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 6.949e-003 - Total CO2 (mol/kg) = 1.629e-002 - Temperature (deg C) = 25.00 - Pressure (atm) = 0.60 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.110690e+002 - Total O = 5.556594e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.350e-007 6.733e-007 -6.134 -6.172 -0.038 0.00 - OH- 1.663e-008 1.503e-008 -7.779 -7.823 -0.044 -4.04 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.07 -C(-4) 3.947e-004 - CH4 3.947e-004 3.955e-004 -3.404 -3.403 0.001 32.22 -C(4) 1.629e-002 - CO2 9.340e-003 9.359e-003 -2.030 -2.029 0.001 30.26 - HCO3- 6.804e-003 6.180e-003 -2.167 -2.209 -0.042 24.68 - CaHCO3+ 1.401e-004 1.275e-004 -3.854 -3.895 -0.041 9.72 - CaCO3 1.166e-006 1.169e-006 -5.933 -5.932 0.001 -14.60 - CO3-2 6.324e-007 4.304e-007 -6.199 -6.366 -0.167 -4.12 -Ca 2.518e-003 - Ca+2 2.377e-003 1.616e-003 -2.624 -2.791 -0.167 -17.94 - CaHCO3+ 1.401e-004 1.275e-004 -3.854 -3.895 -0.041 9.72 - CaCO3 1.166e-006 1.169e-006 -5.933 -5.932 0.001 -14.60 - CaOH+ 4.399e-010 3.983e-010 -9.357 -9.400 -0.043 (0) -H(0) 5.116e-010 - H2 2.558e-010 2.563e-010 -9.592 -9.591 0.001 28.61 -N(-3) 1.913e-003 - NH4+ 1.911e-003 1.722e-003 -2.719 -2.764 -0.045 (0) - NH3 1.454e-006 1.457e-006 -5.837 -5.836 0.001 (0) -N(0) 2.318e-005 - N2 1.159e-005 1.162e-005 -4.936 -4.935 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.560 -61.604 -0.045 25.03 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.689 -83.733 -0.045 29.59 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.199 -73.198 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite -0.82 -9.16 -8.34 CaCO3 - Calcite -0.68 -9.16 -8.48 CaCO3 - CH4(g) -0.56 -3.40 -2.84 CH4 Pressure 0.3 atm, phi 0.999. - CO2(g) -0.57 -2.03 -1.46 CO2 Pressure 0.3 atm, phi 0.997. - H2(g) -6.49 -9.59 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.996. - N2(g) -1.76 -4.93 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -7.61 -5.84 1.77 NH3 - O2(g) -70.31 -73.20 -2.89 O2 - - -Reaction step 12. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Gas phase after simulation 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 1.13 atmospheres (Peng-Robinson calculation) - Gas volume: 2.32e+001 liters - Molar volume: 2.16e+001 liters/mole - P * Vm / RT: 0.99589 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -0.26 5.505e-001 0.998 2.972e-022 5.239e-001 5.239e-001 -CO2(g) -0.29 5.093e-001 0.994 2.997e-002 4.848e-001 4.548e-001 -H2O(g) -1.50 3.165e-002 0.992 2.977e-002 3.012e-002 3.446e-004 -N2(g) -1.46 3.463e-002 1.001 0.000e+000 3.296e-002 3.296e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 2.735e-002 2.737e-002 - Ca 2.517e-003 2.519e-003 - N 4.080e-003 4.084e-003 - -----------------------------Description of solution---------------------------- - - pH = 6.011 Charge balance - pe = -2.794 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 610 - Density (g/cm3) = 0.99782 - Volume (L) = 1.00581 - Activity of water = 0.999 - Ionic strength = 1.123e-002 - Mass of water (kg) = 1.001e+000 - Total alkalinity (eq/kg) = 9.068e-003 - Total CO2 (mol/kg) = 2.656e-002 - Temperature (deg C) = 25.00 - Pressure (atm) = 1.13 - Electrical balance (eq) = -1.230e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.111259e+002 - Total O = 5.561103e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.071e-006 9.741e-007 -5.970 -6.011 -0.041 0.00 - OH- 1.160e-008 1.039e-008 -7.935 -7.984 -0.048 -4.03 - H2O 5.551e+001 9.994e-001 1.744 -0.000 0.000 18.07 -C(-4) 7.863e-004 - CH4 7.863e-004 7.884e-004 -3.104 -3.103 0.001 32.22 -C(4) 2.656e-002 - CO2 1.750e-002 1.754e-002 -1.757 -1.756 0.001 30.26 - HCO3- 8.890e-003 8.006e-003 -2.051 -2.097 -0.046 24.70 - CaHCO3+ 1.742e-004 1.572e-004 -3.759 -3.804 -0.045 9.73 - CaCO3 9.939e-007 9.965e-007 -6.003 -6.002 0.001 -14.60 - CO3-2 5.861e-007 3.855e-007 -6.232 -6.414 -0.182 -4.07 -Ca 2.517e-003 - Ca+2 2.342e-003 1.539e-003 -2.630 -2.813 -0.182 -17.91 - CaHCO3+ 1.742e-004 1.572e-004 -3.759 -3.804 -0.045 9.73 - CaCO3 9.939e-007 9.965e-007 -6.003 -6.002 0.001 -14.60 - CaOH+ 2.921e-010 2.620e-010 -9.534 -9.582 -0.047 (0) -H(0) 5.192e-010 - H2 2.596e-010 2.603e-010 -9.586 -9.585 0.001 28.61 -N(-3) 4.034e-003 - NH4+ 4.032e-003 3.596e-003 -2.394 -2.444 -0.050 (0) - NH3 2.098e-006 2.104e-006 -5.678 -5.677 0.001 (0) -N(0) 4.611e-005 - N2 2.306e-005 2.312e-005 -4.637 -4.636 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.576 -61.625 -0.049 25.04 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.712 -83.761 -0.049 29.60 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.213 -73.211 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite -0.89 -9.23 -8.34 CaCO3 - Calcite -0.75 -9.23 -8.48 CaCO3 - CH4(g) -0.26 -3.10 -2.84 CH4 Pressure 0.6 atm, phi 0.998. - CO2(g) -0.30 -1.76 -1.46 CO2 Pressure 0.5 atm, phi 0.994. - H2(g) -6.48 -9.58 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.992. - N2(g) -1.46 -4.64 -3.18 N2 Pressure 0.0 atm, phi 1.001. - NH3(g) -7.45 -5.68 1.77 NH3 - O2(g) -70.32 -73.21 -2.89 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 4. ------------------------------------- - -------------------------------- -End of Run after 0.726 Seconds. -------------------------------- - diff --git a/examples_pc/ex7.sel b/examples_pc/ex7.sel deleted file mode 100644 index f1ab515c..00000000 --- a/examples_pc/ex7.sel +++ /dev/null @@ -1,28 +0,0 @@ - sim state reaction si_CO2(g) si_CH4(g) si_N2(g) si_NH3(g) pressure total mol volume g_CO2(g) g_CH4(g) g_N2(g) g_NH3(g) - 1 i_soln -99 -999.9990 -999.9990 -999.9990 -999.9990 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 - 1 react -99 -1.5001 -21.5037 -999.9990 -999.9990 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 - 2 react 1.0000e-003 -1.3566 -0.4572 -3.9823 -8.3839 1.1000e+000 1.0000e-025 3.0000e-027 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 - 2 react 2.0000e-003 -1.2487 -0.1562 -3.7283 -8.1845 1.1000e+000 1.0000e-025 3.0000e-027 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 - 2 react 3.0000e-003 -1.1633 -0.0015 -3.5874 -8.0880 1.1000e+000 7.9277e-005 2.3783e-006 4.9773e-006 7.2006e-005 1.8636e-008 0.0000e+000 - 2 react 4.0000e-003 -1.0977 -0.0064 -3.4060 -8.0238 1.1000e+000 6.5544e-004 1.9663e-005 4.7858e-005 5.8854e-004 2.3395e-007 0.0000e+000 - 2 react 8.0000e-003 -0.9166 -0.0254 -2.9821 -7.8869 1.1000e+000 3.0845e-003 9.2536e-005 3.4177e-004 2.6513e-003 2.9219e-006 0.0000e+000 - 2 react 1.6000e-002 -0.7240 -0.0587 -2.5485 -7.7548 1.1000e+000 8.4999e-003 2.5500e-004 1.4676e-003 6.7663e-003 2.1847e-005 0.0000e+000 - 2 react 3.2000e-002 -0.5545 -0.1090 -2.1058 -7.6159 1.1000e+000 2.1159e-002 6.3476e-004 5.3975e-003 1.5002e-002 1.5072e-004 0.0000e+000 - 2 react 6.4000e-002 -0.4375 -0.1661 -1.7634 -7.5100 1.1000e+000 5.0884e-002 1.5265e-003 1.6994e-002 3.1630e-002 7.9728e-004 0.0000e+000 - 2 react 1.2500e-001 -0.3752 -0.2095 -1.5908 -7.4633 1.1000e+000 1.1308e-001 3.3924e-003 4.3587e-002 6.3606e-002 2.6365e-003 0.0000e+000 - 2 react 2.5000e-001 -0.3434 -0.2366 -1.5108 -7.4454 1.1000e+000 2.4474e-001 7.3422e-003 1.0151e-001 1.2933e-001 6.8599e-003 0.0000e+000 - 2 react 5.0000e-001 -0.3281 -0.2511 -1.4748 -7.4387 1.1000e+000 5.1038e-001 1.5312e-002 2.1930e-001 2.6087e-001 1.5539e-002 0.0000e+000 - 2 react 1.0000e+000 -0.3206 -0.2585 -1.4580 -7.4358 1.1000e+000 1.0428e+000 3.1285e-002 4.5585e-001 5.2398e-001 3.3004e-002 0.0000e+000 - 3 i_gas -99 -1.5001 -21.5037 -999.9990 -999.9990 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 - 3 react 1.0000e-003 -1.4939 -3.2573 -4.4522 -9.6174 6.4110e-002 6.0800e-002 1.8240e-003 3.0424e-002 5.2433e-004 3.3467e-005 0.0000e+000 - 3 react 2.0000e-003 -1.4874 -2.9562 -4.1498 -9.3557 6.5179e-002 6.1814e-002 1.8544e-003 3.0880e-002 1.0488e-003 6.7156e-005 0.0000e+000 - 3 react 3.0000e-003 -1.4811 -2.7801 -3.9729 -9.2036 6.6248e-002 6.2828e-002 1.8848e-003 3.1335e-002 1.5734e-003 1.0090e-004 0.0000e+000 - 3 react 4.0000e-003 -1.4748 -2.6551 -3.8475 -9.0964 6.7318e-002 6.3842e-002 1.9153e-003 3.1791e-002 2.0979e-003 1.3468e-004 0.0000e+000 - 3 react 8.0000e-003 -1.4506 -2.3541 -3.5456 -8.8416 7.1596e-002 6.7899e-002 2.0370e-003 3.3613e-002 4.1962e-003 2.6990e-004 0.0000e+000 - 3 react 1.6000e-002 -1.4059 -2.0530 -3.2442 -8.5948 8.0150e-002 7.6014e-002 2.2804e-003 3.7258e-002 8.3928e-003 5.4031e-004 0.0000e+000 - 3 react 3.2000e-002 -1.3284 -1.7521 -2.9435 -8.3606 9.7256e-002 9.2239e-002 2.7672e-003 4.4546e-002 1.6785e-002 1.0800e-003 0.0000e+000 - 3 react 6.4000e-002 -1.2056 -1.4512 -2.6436 -8.1439 1.3144e-001 1.2468e-001 3.7403e-003 5.9118e-002 3.3566e-002 2.1542e-003 0.0000e+000 - 3 react 1.2500e-001 -1.0387 -1.1607 -2.3551 -7.9533 1.9655e-001 1.8647e-001 5.5940e-003 8.6880e-002 6.5544e-002 4.1871e-003 0.0000e+000 - 3 react 2.5000e-001 -0.8206 -0.8601 -2.0572 -7.7735 3.2977e-001 3.1299e-001 9.3896e-003 1.4373e-001 1.3105e-001 8.3180e-003 0.0000e+000 - 3 react 5.0000e-001 -0.5686 -0.5599 -1.7592 -7.6065 5.9570e-001 5.6590e-001 1.6977e-002 2.5739e-001 2.6201e-001 1.6532e-002 0.0000e+000 - 3 react 1.0000e+000 -0.2957 -0.2602 -1.4603 -7.4470 1.1261e+000 1.0718e+000 3.2154e-002 4.8477e-001 5.2395e-001 3.2958e-002 0.0000e+000 diff --git a/examples_pc/ex8.out b/examples_pc/ex8.out deleted file mode 100644 index 4e7de900..00000000 --- a/examples_pc/ex8.out +++ /dev/null @@ -1,3829 +0,0 @@ - Input file: ..\examples\ex8 - Output file: ex8.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 8.--Sorption of zinc on hydrous iron oxides. - SURFACE_SPECIES - Hfo_sOH + H+ = Hfo_sOH2+ - log_k 7.18 - Hfo_sOH = Hfo_sO- + H+ - log_k -8.82 - Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ - log_k 0.66 - Hfo_wOH + H+ = Hfo_wOH2+ - log_k 7.18 - Hfo_wOH = Hfo_wO- + H+ - log_k -8.82 - Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ - log_k -2.32 - SURFACE 1 - Hfo_sOH 5e-6 600. 0.09 - Hfo_wOH 2e-4 - END ------ -TITLE ------ - - Example 8.--Sorption of zinc on hydrous iron oxides. - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - SOLUTION 1 - units mmol/kgw - pH 8.0 - Zn 0.0001 - Na 100. charge - N(5) 100. - SELECTED_OUTPUT - file Zn1e_7 - reset false - USER_PUNCH - 10 FOR i = 5.0 to 8 STEP 0.25 - 20 a$ = EOL$ + "USE solution 1" + CHR$(59) + " USE surface 1" + EOL$ - 30 a$ = a$ + "EQUILIBRIUM_PHASES 1" + EOL$ - 40 a$ = a$ + " Fix_H+ " + STR$(-i) + " NaOH 10.0" + EOL$ - 50 a$ = a$ + "END" + EOL$ - 60 PUNCH a$ - 70 NEXT i - END -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. - -WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N(5) 1.000e-001 1.000e-001 - Na 1.000e-001 1.000e-001 Charge balance - Zn 1.000e-007 1.000e-007 - -----------------------------Description of solution---------------------------- - - pH = 8.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 10341 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 1.000e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.326e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 7.223e-016 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 9 - Total H = 1.110124e+002 - Total O = 5.580622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.324e-006 1.009e-006 -5.878 -5.996 -0.118 -3.73 - H+ 1.212e-008 1.000e-008 -7.917 -8.000 -0.083 0.00 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 1.384e-027 - H2 6.918e-028 7.079e-028 -27.160 -27.150 0.010 28.61 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 1.000e-001 - Na+ 1.000e-001 7.851e-002 -1.000 -1.105 -0.105 -1.09 - NaOH 7.739e-018 7.920e-018 -17.111 -17.101 0.010 (0) -O(0) 1.615e-038 - O2 8.073e-039 8.261e-039 -38.093 -38.083 0.010 30.40 -Zn 1.000e-007 - Zn+2 9.102e-008 3.424e-008 -7.041 -7.465 -0.425 -23.59 - ZnOH+ 4.790e-009 3.742e-009 -8.320 -8.427 -0.107 (0) - Zn(OH)2 4.184e-009 4.282e-009 -8.378 -8.368 0.010 (0) - Zn(OH)3- 1.727e-012 1.349e-012 -11.763 -11.870 -0.107 (0) - Zn(OH)4-2 5.722e-017 2.131e-017 -16.242 -16.671 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -24.05 -27.15 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -35.19 -38.08 -2.89 O2 - Zn(OH)2(e) -2.97 8.53 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - - SOLUTION 2 - units mmol/kgw - pH 8.0 - Zn 0.1 - Na 100. charge - N(5) 100. - SELECTED_OUTPUT - file Zn1e_4 - reset false - USER_PUNCH - 10 FOR i = 5 to 8 STEP 0.25 - 20 a$ = EOL$ + "USE solution 2" + CHR$(59) + " USE surface 1" + EOL$ - 30 a$ = a$ + "EQUILIBRIUM_PHASES 1" + EOL$ - 40 a$ = a$ + " Fix_H+ " + STR$(-i) + " NaOH 10.0" + EOL$ - 50 a$ = a$ + "END" + EOL$ - 60 PUNCH a$ - 70 NEXT i - END -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 2. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N(5) 1.000e-001 1.000e-001 - Na 9.981e-002 9.981e-002 Charge balance - Zn 1.000e-004 1.000e-004 - -----------------------------Description of solution---------------------------- - - pH = 8.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 10339 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 1.001e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.447e-005 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 7.308e-016 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 9 - Total H = 1.110124e+002 - Total O = 5.580623e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.325e-006 1.009e-006 -5.878 -5.996 -0.118 -3.73 - H+ 1.212e-008 1.000e-008 -7.917 -8.000 -0.083 0.00 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 1.384e-027 - H2 6.918e-028 7.079e-028 -27.160 -27.150 0.010 28.61 -N(5) 1.000e-001 - NO3- 1.000e-001 7.533e-002 -1.000 -1.123 -0.123 29.81 -Na 9.981e-002 - Na+ 9.981e-002 7.836e-002 -1.001 -1.106 -0.105 -1.09 - NaOH 7.724e-018 7.904e-018 -17.112 -17.102 0.010 (0) -O(0) 1.615e-038 - O2 8.073e-039 8.261e-039 -38.093 -38.083 0.010 30.40 -Zn 1.000e-004 - Zn+2 9.103e-005 3.423e-005 -4.041 -4.466 -0.425 -23.59 - ZnOH+ 4.789e-006 3.741e-006 -5.320 -5.427 -0.107 (0) - Zn(OH)2 4.183e-006 4.280e-006 -5.379 -5.369 0.010 (0) - Zn(OH)3- 1.727e-009 1.349e-009 -8.763 -8.870 -0.107 (0) - Zn(OH)4-2 5.722e-014 2.131e-014 -13.242 -13.671 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -24.05 -27.15 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -35.19 -38.08 -2.89 O2 - Zn(OH)2(e) 0.03 11.53 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 4. ------------------------------------- - - PHASES - Fix_H+ - H+ = H+ - log_k 0.0 - END ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 5. ------------------------------------- - - SELECTED_OUTPUT - file ex8.sel - reset true - molalities Zn+2 Hfo_wOZn+ Hfo_sOZn+ - USER_PUNCH - 10 - USER_GRAPH 1 Example 8 - -headings pH Zn_solute Zn_weak_sites Zn_strong_sites Charge_balance - -chart_title "Total Zn = 1e-7 molal" - -axis_titles pH "Moles per kilogram water" "Charge balance, in milliequivalents" - -axis_scale x_axis 5.0 8.0 1 0.25 - -axis_scale y_axis 1e-11 1e-6 1 1 log - -axis_scale sy_axis -0.15 0 0.03 - -start - 10 GRAPH_X -LA("H+") - 20 GRAPH_Y MOL("Zn+2"), MOL("Hfo_wOZn+"), MOL("Hfo_sOZn+") - 30 GRAPH_SY CHARGE_BALANCE * 1e3 - -end - USE solution 1 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -5 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -5.00 -5.00 0.00 - NaOH is reactant 1.000e+001 1.000e+001 1.272e-004 - -------------------------------Surface composition------------------------------ - -Hfo - 1.123e-004 Surface charge, eq - 2.006e-001 sigma, C/m**2 - 1.228e-001 psi, V - -4.779e+000 -F*psi/RT - 8.404e-003 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOH2+ 2.777e-006 0.555 2.777e-006 -5.556 - Hfo_sOH 2.183e-006 0.437 2.183e-006 -5.661 - Hfo_sO- 3.932e-008 0.008 3.932e-008 -7.405 - Hfo_sOZn+ 3.145e-010 0.000 3.145e-010 -9.502 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH2+ 1.111e-004 0.555 1.111e-004 -3.954 - Hfo_wOH 8.734e-005 0.437 8.734e-005 -4.059 - Hfo_wO- 1.573e-006 0.008 1.573e-006 -5.803 - Hfo_wOZn+ 1.317e-011 0.000 1.317e-011 -10.880 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.987e-002 9.987e-002 - Zn 9.967e-008 9.967e-008 - -----------------------------Description of solution---------------------------- - - pH = 5.000 Charge balance - pe = 15.095 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10339 - Density (g/cm3) = 1.00264 - Volume (L) = 1.00583 - Activity of water = 0.997 - Ionic strength = 9.994e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -1.211e-005 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.123e-004 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06 - Iterations = 17 - Total H = 1.110122e+002 - Total O = 5.580609e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.212e-005 1.000e-005 -4.917 -5.000 -0.083 0.00 - OH- 1.324e-009 1.009e-009 -8.878 -8.996 -0.118 -3.73 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -43.349 -43.339 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -52.670 -52.798 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -57.052 -57.042 0.010 24.46 -N(0) 1.543e-006 - N2 7.715e-007 7.895e-007 -6.113 -6.103 0.010 29.29 -N(3) 2.412e-013 - NO2- 2.412e-013 1.817e-013 -12.618 -12.741 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.535e-002 -1.000 -1.123 -0.123 29.81 -Na 9.987e-002 - Na+ 9.987e-002 7.841e-002 -1.001 -1.106 -0.105 -1.09 - NaOH 7.730e-021 7.910e-021 -20.112 -20.102 0.010 (0) -O(0) 3.858e-006 - O2 1.929e-006 1.974e-006 -5.715 -5.705 0.010 30.40 -Zn 9.967e-008 - Zn+2 9.967e-008 3.750e-008 -7.001 -7.426 -0.425 -23.59 - ZnOH+ 5.245e-012 4.098e-012 -11.280 -11.387 -0.107 (0) - Zn(OH)2 4.582e-015 4.689e-015 -14.339 -14.329 0.010 (0) - Zn(OH)3- 1.892e-021 1.478e-021 -20.723 -20.830 -0.107 (0) - Zn(OH)4-2 6.266e-029 2.334e-029 -28.203 -28.632 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -5.00 -5.00 0.00 H+ - H2(g) -40.24 -43.34 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -2.93 -6.10 -3.18 N2 - NH3(g) -58.84 -57.04 1.80 NH3 - O2(g) -2.81 -5.70 -2.89 O2 - Zn(OH)2(e) -8.93 2.57 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 6. ------------------------------------- - - USE solution 1 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -5.2500e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -5.25 -5.25 0.00 - NaOH is reactant 1.000e+001 1.000e+001 1.059e-004 - -------------------------------Surface composition------------------------------ - -Hfo - 9.667e-005 Surface charge, eq - 1.727e-001 sigma, C/m**2 - 1.152e-001 psi, V - -4.486e+000 -F*psi/RT - 1.127e-002 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOH 2.521e-006 0.504 2.521e-006 -5.598 - Hfo_sOH2+ 2.418e-006 0.484 2.418e-006 -5.617 - Hfo_sO- 6.023e-008 0.012 6.023e-008 -7.220 - Hfo_sOZn+ 8.608e-010 0.000 8.608e-010 -9.065 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.009e-004 0.504 1.009e-004 -3.996 - Hfo_wOH2+ 9.673e-005 0.484 9.673e-005 -4.014 - Hfo_wO- 2.410e-006 0.012 2.410e-006 -5.618 - Hfo_wOZn+ 3.606e-011 0.000 3.606e-011 -10.443 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.990e-002 9.990e-002 - Zn 9.910e-008 9.910e-008 - -----------------------------Description of solution---------------------------- - - pH = 5.250 Charge balance - pe = 14.809 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10339 - Density (g/cm3) = 1.00264 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 9.995e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -6.811e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -9.667e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 - Iterations = 21 - Total H = 1.110122e+002 - Total O = 5.580611e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 6.813e-006 5.623e-006 -5.167 -5.250 -0.083 0.00 - OH- 2.355e-009 1.794e-009 -8.628 -8.746 -0.118 -3.73 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -43.278 -43.268 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -52.884 -53.012 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -57.017 -57.007 0.010 24.46 -N(0) 1.111e-006 - N2 5.553e-007 5.682e-007 -6.255 -6.246 0.010 29.29 -N(3) 2.843e-013 - NO2- 2.843e-013 2.142e-013 -12.546 -12.669 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.535e-002 -1.000 -1.123 -0.123 29.81 -Na 9.990e-002 - Na+ 9.990e-002 7.843e-002 -1.000 -1.106 -0.105 -1.09 - NaOH 1.375e-020 1.407e-020 -19.862 -19.852 0.010 (0) -O(0) 2.776e-006 - O2 1.388e-006 1.420e-006 -5.858 -5.848 0.010 30.40 -Zn 9.910e-008 - Zn+2 9.909e-008 3.728e-008 -7.004 -7.428 -0.425 -23.59 - ZnOH+ 9.274e-012 7.245e-012 -11.033 -11.140 -0.107 (0) - Zn(OH)2 1.441e-014 1.474e-014 -13.841 -13.831 0.010 (0) - Zn(OH)3- 1.058e-020 8.262e-021 -19.976 -20.083 -0.107 (0) - Zn(OH)4-2 6.230e-028 2.321e-028 -27.206 -27.634 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -5.25 -5.25 0.00 H+ - H2(g) -40.17 -43.27 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.07 -6.25 -3.18 N2 - NH3(g) -58.80 -57.01 1.80 NH3 - O2(g) -2.96 -5.85 -2.89 O2 - Zn(OH)2(e) -8.43 3.07 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 7. ------------------------------------- - - USE solution 1 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -5.5000e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -5.50 -5.50 0.00 - NaOH is reactant 1.000e+001 1.000e+001 8.808e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 8.214e-005 Surface charge, eq - 1.468e-001 sigma, C/m**2 - 1.071e-001 psi, V - -4.168e+000 -F*psi/RT - 1.548e-002 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOH 2.821e-006 0.564 2.821e-006 -5.550 - Hfo_sOH2+ 2.090e-006 0.418 2.090e-006 -5.680 - Hfo_sO- 8.724e-008 0.017 8.724e-008 -7.059 - Hfo_sOZn+ 2.317e-009 0.000 2.317e-009 -8.635 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.129e-004 0.564 1.129e-004 -3.947 - Hfo_wOH2+ 8.362e-005 0.418 8.362e-005 -4.078 - Hfo_wO- 3.491e-006 0.017 3.491e-006 -5.457 - Hfo_wOZn+ 9.707e-011 0.000 9.707e-011 -10.013 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.991e-002 9.991e-002 - Zn 9.759e-008 9.759e-008 - -----------------------------Description of solution---------------------------- - - pH = 5.500 Charge balance - pe = 14.523 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10338 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 9.996e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -3.827e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -8.214e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 - Iterations = 20 - Total H = 1.110123e+002 - Total O = 5.580613e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 3.831e-006 3.162e-006 -5.417 -5.500 -0.083 0.00 - OH- 4.188e-009 3.190e-009 -8.378 -8.496 -0.118 -3.73 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -43.206 -43.196 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -53.098 -53.226 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.981 -56.971 0.010 24.46 -N(0) 7.998e-007 - N2 3.999e-007 4.092e-007 -6.398 -6.388 0.010 29.29 -N(3) 3.352e-013 - NO2- 3.352e-013 2.525e-013 -12.475 -12.598 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.991e-002 - Na+ 9.991e-002 7.844e-002 -1.000 -1.105 -0.105 -1.09 - NaOH 2.445e-020 2.502e-020 -19.612 -19.602 0.010 (0) -O(0) 1.997e-006 - O2 9.987e-007 1.022e-006 -6.001 -5.991 0.010 30.40 -Zn 9.759e-008 - Zn+2 9.757e-008 3.671e-008 -7.011 -7.435 -0.425 -23.59 - ZnOH+ 1.624e-011 1.269e-011 -10.789 -10.897 -0.107 (0) - Zn(OH)2 4.486e-014 4.590e-014 -13.348 -13.338 0.010 (0) - Zn(OH)3- 5.855e-020 4.574e-020 -19.232 -19.340 -0.107 (0) - Zn(OH)4-2 6.134e-027 2.285e-027 -26.212 -26.641 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -5.50 -5.50 0.00 H+ - H2(g) -40.10 -43.20 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.21 -6.39 -3.18 N2 - NH3(g) -58.77 -56.97 1.80 NH3 - O2(g) -3.10 -5.99 -2.89 O2 - Zn(OH)2(e) -7.94 3.56 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 8. ------------------------------------- - - USE solution 1 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -5.7500e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -5.75 -5.75 0.00 - NaOH is reactant 1.000e+001 1.000e+001 7.292e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 6.888e-005 Surface charge, eq - 1.231e-001 sigma, C/m**2 - 9.838e-002 psi, V - -3.829e+000 -F*psi/RT - 2.173e-002 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOH 3.075e-006 0.615 3.075e-006 -5.512 - Hfo_sOH2+ 1.798e-006 0.360 1.798e-006 -5.745 - Hfo_sO- 1.205e-007 0.024 1.205e-007 -6.919 - Hfo_sOZn+ 6.052e-009 0.001 6.052e-009 -8.218 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.232e-004 0.616 1.232e-004 -3.910 - Hfo_wOH2+ 7.202e-005 0.360 7.202e-005 -4.143 - Hfo_wO- 4.824e-006 0.024 4.824e-006 -5.317 - Hfo_wOZn+ 2.538e-010 0.000 2.538e-010 -9.596 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.993e-002 9.993e-002 - Zn 9.369e-008 9.369e-008 - -----------------------------Description of solution---------------------------- - - pH = 5.750 Charge balance - pe = 14.237 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10339 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 9.997e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -2.147e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -6.888e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 - Iterations = 22 - Total H = 1.110123e+002 - Total O = 5.580615e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 2.155e-006 1.778e-006 -5.667 -5.750 -0.083 0.00 - OH- 7.448e-009 5.672e-009 -8.128 -8.246 -0.118 -3.73 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -43.135 -43.125 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -53.313 -53.441 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.945 -56.935 0.010 24.46 -N(0) 5.752e-007 - N2 2.876e-007 2.943e-007 -6.541 -6.531 0.010 29.29 -N(3) 3.950e-013 - NO2- 3.950e-013 2.976e-013 -12.403 -12.526 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.993e-002 - Na+ 9.993e-002 7.846e-002 -1.000 -1.105 -0.105 -1.09 - NaOH 4.349e-020 4.450e-020 -19.362 -19.352 0.010 (0) -O(0) 1.438e-006 - O2 7.190e-007 7.357e-007 -6.143 -6.133 0.010 30.40 -Zn 9.369e-008 - Zn+2 9.367e-008 3.524e-008 -7.028 -7.453 -0.425 -23.59 - ZnOH+ 2.772e-011 2.165e-011 -10.557 -10.664 -0.107 (0) - Zn(OH)2 1.362e-013 1.393e-013 -12.866 -12.856 0.010 (0) - Zn(OH)3- 3.161e-019 2.469e-019 -18.500 -18.607 -0.107 (0) - Zn(OH)4-2 5.889e-026 2.193e-026 -25.230 -25.659 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -5.75 -5.75 0.00 H+ - H2(g) -40.02 -43.12 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.36 -6.53 -3.18 N2 - NH3(g) -58.73 -56.94 1.80 NH3 - O2(g) -3.24 -6.13 -2.89 O2 - Zn(OH)2(e) -7.46 4.04 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 9. ------------------------------------- - - USE solution 1 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -6 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -6.00 -6.00 0.00 - NaOH is reactant 1.000e+001 1.000e+001 5.991e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 5.700e-005 Surface charge, eq - 1.019e-001 sigma, C/m**2 - 8.914e-002 psi, V - -3.470e+000 -F*psi/RT - 3.113e-002 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOH 3.280e-006 0.656 3.280e-006 -5.484 - Hfo_sOH2+ 1.545e-006 0.309 1.545e-006 -5.811 - Hfo_sO- 1.595e-007 0.032 1.595e-007 -6.797 - Hfo_sOZn+ 1.484e-008 0.003 1.484e-008 -7.829 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.316e-004 0.658 1.316e-004 -3.881 - Hfo_wOH2+ 6.200e-005 0.310 6.200e-005 -4.208 - Hfo_wO- 6.399e-006 0.032 6.399e-006 -5.194 - Hfo_wOZn+ 6.232e-010 0.000 6.232e-010 -9.205 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.994e-002 9.994e-002 - Zn 8.454e-008 8.454e-008 - -----------------------------Description of solution---------------------------- - - pH = 6.000 Charge balance - pe = 13.952 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10339 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 9.997e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -1.198e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -5.700e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 - Iterations = 21 - Total H = 1.110123e+002 - Total O = 5.580616e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.212e-006 1.000e-006 -5.917 -6.000 -0.083 0.00 - OH- 1.324e-008 1.009e-008 -7.878 -7.996 -0.118 -3.73 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -43.063 -43.053 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -53.527 -53.655 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.909 -56.899 0.010 24.46 -N(0) 4.140e-007 - N2 2.070e-007 2.118e-007 -6.684 -6.674 0.010 29.29 -N(3) 4.657e-013 - NO2- 4.657e-013 3.508e-013 -12.332 -12.455 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.994e-002 - Na+ 9.994e-002 7.847e-002 -1.000 -1.105 -0.105 -1.09 - NaOH 7.735e-020 7.915e-020 -19.112 -19.102 0.010 (0) -O(0) 1.035e-006 - O2 5.174e-007 5.295e-007 -6.286 -6.276 0.010 30.40 -Zn 8.454e-008 - Zn+2 8.450e-008 3.179e-008 -7.073 -7.498 -0.425 -23.59 - ZnOH+ 4.447e-011 3.474e-011 -10.352 -10.459 -0.107 (0) - Zn(OH)2 3.884e-013 3.975e-013 -12.411 -12.401 0.010 (0) - Zn(OH)3- 1.603e-018 1.253e-018 -17.795 -17.902 -0.107 (0) - Zn(OH)4-2 5.312e-025 1.979e-025 -24.275 -24.704 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -6.00 -6.00 0.00 H+ - H2(g) -39.95 -43.05 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.50 -6.67 -3.18 N2 - NH3(g) -58.70 -56.90 1.80 NH3 - O2(g) -3.38 -6.28 -2.89 O2 - Zn(OH)2(e) -7.00 4.50 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 10. -------------------------------------- - - USE solution 1 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -6.2500e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -6.25 -6.25 0.00 - NaOH is reactant 1.000e+001 1.000e+001 4.869e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 4.647e-005 Surface charge, eq - 8.304e-002 sigma, C/m**2 - 7.941e-002 psi, V - -3.091e+000 -F*psi/RT - 4.545e-002 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOH 3.436e-006 0.687 3.436e-006 -5.464 - Hfo_sOH2+ 1.329e-006 0.266 1.329e-006 -5.876 - Hfo_sO- 2.034e-007 0.041 2.034e-007 -6.692 - Hfo_sOZn+ 3.186e-008 0.006 3.186e-008 -7.497 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.383e-004 0.692 1.383e-004 -3.859 - Hfo_wOH2+ 5.350e-005 0.268 5.350e-005 -4.272 - Hfo_wO- 8.190e-006 0.041 8.190e-006 -5.087 - Hfo_wOZn+ 1.343e-009 0.000 1.343e-009 -8.872 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.995e-002 9.995e-002 - Zn 6.679e-008 6.679e-008 - -----------------------------Description of solution---------------------------- - - pH = 6.250 Charge balance - pe = 13.666 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10339 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 9.998e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -6.577e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.647e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 - Iterations = 23 - Total H = 1.110123e+002 - Total O = 5.580617e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 6.813e-007 5.623e-007 -6.167 -6.250 -0.083 0.00 - OH- 2.355e-008 1.794e-008 -7.628 -7.746 -0.118 -3.73 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.992 -42.982 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -53.741 -53.869 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.874 -56.864 0.010 24.46 -N(0) 2.979e-007 - N2 1.490e-007 1.524e-007 -6.827 -6.817 0.010 29.29 -N(3) 5.489e-013 - NO2- 5.489e-013 4.136e-013 -12.261 -12.383 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.995e-002 - Na+ 9.995e-002 7.847e-002 -1.000 -1.105 -0.105 -1.09 - NaOH 1.376e-019 1.408e-019 -18.862 -18.852 0.010 (0) -O(0) 7.448e-007 - O2 3.724e-007 3.811e-007 -6.429 -6.419 0.010 30.40 -Zn 6.679e-008 - Zn+2 6.673e-008 2.510e-008 -7.176 -7.600 -0.425 -23.59 - ZnOH+ 6.244e-011 4.878e-011 -10.205 -10.312 -0.107 (0) - Zn(OH)2 9.700e-013 9.926e-013 -12.013 -12.003 0.010 (0) - Zn(OH)3- 7.121e-018 5.563e-018 -17.147 -17.255 -0.107 (0) - Zn(OH)4-2 4.195e-024 1.563e-024 -23.377 -23.806 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -6.25 -6.25 0.00 H+ - H2(g) -39.88 -42.98 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.64 -6.82 -3.18 N2 - NH3(g) -58.66 -56.86 1.80 NH3 - O2(g) -3.53 -6.42 -2.89 O2 - Zn(OH)2(e) -6.60 4.90 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 11. -------------------------------------- - - USE solution 1 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -6.5000e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -6.50 -6.50 0.00 - NaOH is reactant 1.000e+001 1.000e+001 3.898e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 3.722e-005 Surface charge, eq - 6.651e-002 sigma, C/m**2 - 6.921e-002 psi, V - -2.694e+000 -F*psi/RT - 6.762e-002 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOH 3.546e-006 0.709 3.546e-006 -5.450 - Hfo_sOH2+ 1.148e-006 0.230 1.148e-006 -5.940 - Hfo_sO- 2.510e-007 0.050 2.510e-007 -6.600 - Hfo_sOZn+ 5.523e-008 0.011 5.523e-008 -7.258 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.434e-004 0.717 1.434e-004 -3.843 - Hfo_wOH2+ 4.642e-005 0.232 4.642e-005 -4.333 - Hfo_wO- 1.015e-005 0.051 1.015e-005 -4.993 - Hfo_wOZn+ 2.339e-009 0.000 2.339e-009 -8.631 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.996e-002 9.996e-002 - Zn 4.243e-008 4.243e-008 - -----------------------------Description of solution---------------------------- - - pH = 6.500 Charge balance - pe = 13.380 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10339 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 9.998e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -3.412e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.722e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 - Iterations = 21 - Total H = 1.110124e+002 - Total O = 5.580618e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 3.831e-007 3.162e-007 -6.417 -6.500 -0.083 0.00 - OH- 4.188e-008 3.190e-008 -7.378 -7.496 -0.118 -3.73 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.920 -42.910 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -53.955 -54.084 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.838 -56.828 0.010 24.46 -N(0) 2.145e-007 - N2 1.073e-007 1.098e-007 -6.970 -6.960 0.010 29.29 -N(3) 6.471e-013 - NO2- 6.471e-013 4.876e-013 -12.189 -12.312 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.996e-002 - Na+ 9.996e-002 7.848e-002 -1.000 -1.105 -0.105 -1.09 - NaOH 2.446e-019 2.503e-019 -18.611 -18.601 0.010 (0) -O(0) 5.359e-007 - O2 2.679e-007 2.742e-007 -6.572 -6.562 0.010 30.40 -Zn 4.243e-008 - Zn+2 4.236e-008 1.594e-008 -7.373 -7.798 -0.425 -23.59 - ZnOH+ 7.049e-011 5.507e-011 -10.152 -10.259 -0.107 (0) - Zn(OH)2 1.947e-012 1.993e-012 -11.711 -11.701 0.010 (0) - Zn(OH)3- 2.542e-017 1.986e-017 -16.595 -16.702 -0.107 (0) - Zn(OH)4-2 2.663e-023 9.919e-024 -22.575 -23.004 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -6.50 -6.50 0.00 H+ - H2(g) -39.81 -42.91 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.78 -6.96 -3.18 N2 - NH3(g) -58.62 -56.83 1.80 NH3 - O2(g) -3.67 -6.56 -2.89 O2 - Zn(OH)2(e) -6.30 5.20 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 12. -------------------------------------- - - USE solution 1 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -6.7500e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -6.75 -6.75 0.00 - NaOH is reactant 1.000e+001 1.000e+001 3.058e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 2.911e-005 Surface charge, eq - 5.203e-002 sigma, C/m**2 - 5.854e-002 psi, V - -2.279e+000 -F*psi/RT - 1.024e-001 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOH 3.624e-006 0.725 3.624e-006 -5.441 - Hfo_sOH2+ 9.990e-007 0.200 9.990e-007 -6.000 - Hfo_sO- 3.012e-007 0.060 3.012e-007 -6.521 - Hfo_sOZn+ 7.564e-008 0.015 7.564e-008 -7.121 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.472e-004 0.736 1.472e-004 -3.832 - Hfo_wOH2+ 4.057e-005 0.203 4.057e-005 -4.392 - Hfo_wO- 1.223e-005 0.061 1.223e-005 -4.912 - Hfo_wOZn+ 3.217e-009 0.000 3.217e-009 -8.493 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.997e-002 9.997e-002 - Zn 2.114e-008 2.114e-008 - -----------------------------Description of solution---------------------------- - - pH = 6.750 Charge balance - pe = 13.094 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10340 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 9.999e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -1.409e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.911e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 21 - Total H = 1.110124e+002 - Total O = 5.580619e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 2.155e-007 1.778e-007 -6.667 -6.750 -0.083 0.00 - OH- 7.448e-008 5.672e-008 -7.128 -7.246 -0.118 -3.73 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.849 -42.839 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -54.169 -54.297 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.802 -56.792 0.010 24.46 -N(0) 1.546e-007 - N2 7.728e-008 7.908e-008 -7.112 -7.102 0.010 29.29 -N(3) 7.630e-013 - NO2- 7.630e-013 5.748e-013 -12.117 -12.240 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.997e-002 - Na+ 9.997e-002 7.849e-002 -1.000 -1.105 -0.105 -1.09 - NaOH 4.351e-019 4.452e-019 -18.361 -18.351 0.010 (0) -O(0) 3.855e-007 - O2 1.927e-007 1.972e-007 -6.715 -6.705 0.010 30.40 -Zn 2.114e-008 - Zn+2 2.108e-008 7.929e-009 -7.676 -8.101 -0.425 -23.59 - ZnOH+ 6.237e-011 4.872e-011 -10.205 -10.312 -0.107 (0) - Zn(OH)2 3.064e-012 3.135e-012 -11.514 -11.504 0.010 (0) - Zn(OH)3- 7.112e-017 5.556e-017 -16.148 -16.255 -0.107 (0) - Zn(OH)4-2 1.325e-022 4.935e-023 -21.878 -22.307 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -6.75 -6.75 0.00 H+ - H2(g) -39.74 -42.84 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.93 -7.10 -3.18 N2 - NH3(g) -58.59 -56.79 1.80 NH3 - O2(g) -3.81 -6.71 -2.89 O2 - Zn(OH)2(e) -6.10 5.40 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 13. -------------------------------------- - - USE solution 1 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -7 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -7.00 -7.00 0.00 - NaOH is reactant 1.000e+001 1.000e+001 2.326e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 2.201e-005 Surface charge, eq - 3.934e-002 sigma, C/m**2 - 4.745e-002 psi, V - -1.847e+000 -F*psi/RT - 1.577e-001 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOH 3.681e-006 0.736 3.681e-006 -5.434 - Hfo_sOH2+ 8.787e-007 0.176 8.787e-007 -6.056 - Hfo_sO- 3.532e-007 0.071 3.532e-007 -6.452 - Hfo_sOZn+ 8.746e-008 0.017 8.746e-008 -7.058 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.498e-004 0.749 1.498e-004 -3.824 - Hfo_wOH2+ 3.577e-005 0.179 3.577e-005 -4.446 - Hfo_wO- 1.438e-005 0.072 1.438e-005 -4.842 - Hfo_wOZn+ 3.728e-009 0.000 3.728e-009 -8.428 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.998e-002 9.998e-002 - Zn 8.811e-009 8.811e-009 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.809 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10340 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 9.999e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.134e-008 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.201e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 10 - Total H = 1.110124e+002 - Total O = 5.580619e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.324e-007 1.009e-007 -6.878 -6.996 -0.118 -3.73 - H+ 1.212e-007 1.000e-007 -6.917 -7.000 -0.083 0.00 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.778 -42.768 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -54.384 -54.512 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.767 -56.757 0.010 24.46 -N(0) 1.111e-007 - N2 5.553e-008 5.682e-008 -7.256 -7.246 0.010 29.29 -N(3) 8.991e-013 - NO2- 8.991e-013 6.774e-013 -12.046 -12.169 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.998e-002 - Na+ 9.998e-002 7.849e-002 -1.000 -1.105 -0.105 -1.09 - NaOH 7.738e-019 7.918e-019 -18.111 -18.101 0.010 (0) -O(0) 2.776e-007 - O2 1.388e-007 1.420e-007 -6.858 -6.848 0.010 30.40 -Zn 8.811e-009 - Zn+2 8.761e-009 3.296e-009 -8.057 -8.482 -0.425 -23.59 - ZnOH+ 4.610e-011 3.601e-011 -10.336 -10.444 -0.107 (0) - Zn(OH)2 4.027e-012 4.121e-012 -11.395 -11.385 0.010 (0) - Zn(OH)3- 1.662e-016 1.299e-016 -15.779 -15.886 -0.107 (0) - Zn(OH)4-2 5.508e-022 2.051e-022 -21.259 -21.688 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -7.00 -7.00 0.00 H+ - H2(g) -39.67 -42.77 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -4.07 -7.25 -3.18 N2 - NH3(g) -58.55 -56.76 1.80 NH3 - O2(g) -3.96 -6.85 -2.89 O2 - Zn(OH)2(e) -5.99 5.51 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 14. -------------------------------------- - - USE solution 1 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -7.2500e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -7.25 -7.25 0.00 - NaOH is reactant 1.000e+001 1.000e+001 1.679e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 1.575e-005 Surface charge, eq - 2.814e-002 sigma, C/m**2 - 3.597e-002 psi, V - -1.400e+000 -F*psi/RT - 2.466e-001 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOH 3.720e-006 0.744 3.720e-006 -5.429 - Hfo_sOH2+ 7.809e-007 0.156 7.809e-007 -6.107 - Hfo_sO- 4.060e-007 0.081 4.060e-007 -6.391 - Hfo_sOZn+ 9.270e-008 0.019 9.270e-008 -7.033 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.516e-004 0.758 1.516e-004 -3.819 - Hfo_wOH2+ 3.183e-005 0.159 3.183e-005 -4.497 - Hfo_wO- 1.655e-005 0.083 1.655e-005 -4.781 - Hfo_wOZn+ 3.956e-009 0.000 3.956e-009 -8.403 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.998e-002 9.998e-002 - Zn 3.340e-009 3.340e-009 - -----------------------------Description of solution---------------------------- - - pH = 7.250 Charge balance - pe = 12.523 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10340 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 9.999e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.674e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.575e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 10 - Total H = 1.110124e+002 - Total O = 5.580620e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.355e-007 1.794e-007 -6.628 -6.746 -0.118 -3.73 - H+ 6.813e-008 5.623e-008 -7.167 -7.250 -0.083 0.00 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.706 -42.696 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -54.598 -54.726 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.731 -56.721 0.010 24.46 -N(0) 7.997e-008 - N2 3.998e-008 4.091e-008 -7.398 -7.388 0.010 29.29 -N(3) 1.060e-012 - NO2- 1.060e-012 7.986e-013 -11.975 -12.098 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.998e-002 - Na+ 9.998e-002 7.850e-002 -1.000 -1.105 -0.105 -1.09 - NaOH 1.376e-018 1.408e-018 -17.861 -17.851 0.010 (0) -O(0) 1.998e-007 - O2 9.988e-008 1.022e-007 -7.001 -6.991 0.010 30.40 -Zn 3.340e-009 - Zn+2 3.304e-009 1.243e-009 -8.481 -8.905 -0.425 -23.59 - ZnOH+ 3.092e-011 2.416e-011 -10.510 -10.617 -0.107 (0) - Zn(OH)2 4.803e-012 4.915e-012 -11.318 -11.308 0.010 (0) - Zn(OH)3- 3.526e-016 2.755e-016 -15.453 -15.560 -0.107 (0) - Zn(OH)4-2 2.077e-021 7.737e-022 -20.682 -21.111 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -7.25 -7.25 0.00 H+ - H2(g) -39.60 -42.70 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -4.21 -7.39 -3.18 N2 - NH3(g) -58.52 -56.72 1.80 NH3 - O2(g) -4.10 -6.99 -2.89 O2 - Zn(OH)2(e) -5.91 5.59 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 15. -------------------------------------- - - USE solution 1 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -7.5000e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -7.50 -7.50 0.00 - NaOH is reactant 1.000e+001 1.000e+001 1.094e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 1.013e-005 Surface charge, eq - 1.811e-002 sigma, C/m**2 - 2.418e-002 psi, V - -9.410e-001 -F*psi/RT - 3.902e-001 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOH 3.746e-006 0.749 3.746e-006 -5.426 - Hfo_sOH2+ 6.997e-007 0.140 6.997e-007 -6.155 - Hfo_sO- 4.595e-007 0.092 4.595e-007 -6.338 - Hfo_sOZn+ 9.474e-008 0.019 9.474e-008 -7.023 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.527e-004 0.764 1.527e-004 -3.816 - Hfo_wOH2+ 2.853e-005 0.143 2.853e-005 -4.545 - Hfo_wO- 1.873e-005 0.094 1.873e-005 -4.727 - Hfo_wOZn+ 4.045e-009 0.000 4.045e-009 -8.393 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.999e-002 9.999e-002 - Zn 1.217e-009 1.217e-009 - -----------------------------Description of solution---------------------------- - - pH = 7.500 Charge balance - pe = 12.237 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10341 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 1.000e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 3.806e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.013e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 10 - Total H = 1.110124e+002 - Total O = 5.580621e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 4.188e-007 3.190e-007 -6.378 -6.496 -0.118 -3.73 - H+ 3.831e-008 3.162e-008 -7.417 -7.500 -0.083 0.00 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.635 -42.625 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -54.813 -54.941 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.695 -56.685 0.010 24.46 -N(0) 5.753e-008 - N2 2.876e-008 2.943e-008 -7.541 -7.531 0.010 29.29 -N(3) 1.249e-012 - NO2- 1.249e-012 9.412e-013 -11.903 -12.026 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.999e-002 - Na+ 9.999e-002 7.850e-002 -1.000 -1.105 -0.105 -1.09 - NaOH 2.447e-018 2.504e-018 -17.611 -17.601 0.010 (0) -O(0) 1.438e-007 - O2 7.189e-008 7.357e-008 -7.143 -7.133 0.010 30.40 -Zn 1.217e-009 - Zn+2 1.192e-009 4.484e-010 -8.924 -9.348 -0.425 -23.59 - ZnOH+ 1.983e-011 1.549e-011 -10.703 -10.810 -0.107 (0) - Zn(OH)2 5.479e-012 5.606e-012 -11.261 -11.251 0.010 (0) - Zn(OH)3- 7.152e-016 5.587e-016 -15.146 -15.253 -0.107 (0) - Zn(OH)4-2 7.493e-021 2.791e-021 -20.125 -20.554 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -7.50 -7.50 0.00 H+ - H2(g) -39.52 -42.62 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -4.36 -7.53 -3.18 N2 - NH3(g) -58.48 -56.69 1.80 NH3 - O2(g) -4.24 -7.13 -2.89 O2 - Zn(OH)2(e) -5.85 5.65 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 16. -------------------------------------- - - USE solution 1 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -7.7500e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -7.75 -7.75 0.00 - NaOH is reactant 1.000e+001 1.000e+001 5.407e-006 - -------------------------------Surface composition------------------------------ - -Hfo - 4.962e-006 Surface charge, eq - 8.867e-003 sigma, C/m**2 - 1.217e-002 psi, V - -4.736e-001 -F*psi/RT - 6.228e-001 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOH 3.760e-006 0.752 3.760e-006 -5.425 - Hfo_sOH2+ 6.303e-007 0.126 6.303e-007 -6.200 - Hfo_sO- 5.139e-007 0.103 5.139e-007 -6.289 - Hfo_sOZn+ 9.548e-008 0.019 9.548e-008 -7.020 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.533e-004 0.767 1.533e-004 -3.814 - Hfo_wOH2+ 2.570e-005 0.129 2.570e-005 -4.590 - Hfo_wO- 2.096e-005 0.105 2.096e-005 -4.679 - Hfo_wOZn+ 4.077e-009 0.000 4.077e-009 -8.390 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 1.000e-001 1.000e-001 - Zn 4.403e-010 4.403e-010 - -----------------------------Description of solution---------------------------- - - pH = 7.750 Charge balance - pe = 11.952 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10341 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 1.000e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 7.233e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.962e-006 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 11 - Total H = 1.110124e+002 - Total O = 5.580621e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 7.448e-007 5.672e-007 -6.128 -6.246 -0.118 -3.73 - H+ 2.155e-008 1.778e-008 -7.667 -7.750 -0.083 0.00 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.563 -42.553 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -55.027 -55.155 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.659 -56.649 0.010 24.46 -N(0) 4.139e-008 - N2 2.070e-008 2.118e-008 -7.684 -7.674 0.010 29.29 -N(3) 1.473e-012 - NO2- 1.473e-012 1.109e-012 -11.832 -11.955 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 1.000e-001 - Na+ 1.000e-001 7.851e-002 -1.000 -1.105 -0.105 -1.09 - NaOH 4.352e-018 4.453e-018 -17.361 -17.351 0.010 (0) -O(0) 1.035e-007 - O2 5.174e-008 5.295e-008 -7.286 -7.276 0.010 30.40 -Zn 4.403e-010 - Zn+2 4.217e-010 1.586e-010 -9.375 -9.800 -0.425 -23.59 - ZnOH+ 1.248e-011 9.748e-012 -10.904 -11.011 -0.107 (0) - Zn(OH)2 6.129e-012 6.272e-012 -11.213 -11.203 0.010 (0) - Zn(OH)3- 1.423e-015 1.112e-015 -14.847 -14.954 -0.107 (0) - Zn(OH)4-2 2.651e-020 9.873e-021 -19.577 -20.006 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -7.75 -7.75 0.00 H+ - H2(g) -39.45 -42.55 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -4.50 -7.67 -3.18 N2 - NH3(g) -58.45 -56.65 1.80 NH3 - O2(g) -4.38 -7.28 -2.89 O2 - Zn(OH)2(e) -5.80 5.70 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 17. -------------------------------------- - - USE solution 1 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -8 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -8.00 -8.00 0.00 - NaOH is reactant 1.000e+001 1.000e+001 -1.389e-007 - -------------------------------Surface composition------------------------------ - -Hfo - 1.787e-008 Surface charge, eq - 3.193e-005 sigma, C/m**2 - 4.423e-005 psi, V - -1.722e-003 -F*psi/RT - 9.983e-001 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOH 3.765e-006 0.753 3.765e-006 -5.424 - Hfo_sO- 5.708e-007 0.114 5.708e-007 -6.244 - Hfo_sOH2+ 5.688e-007 0.114 5.688e-007 -6.245 - Hfo_sOZn+ 9.575e-008 0.019 9.575e-008 -7.019 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.535e-004 0.768 1.535e-004 -3.814 - Hfo_wO- 2.328e-005 0.116 2.328e-005 -4.633 - Hfo_wOH2+ 2.320e-005 0.116 2.320e-005 -4.635 - Hfo_wOZn+ 4.089e-009 0.000 4.089e-009 -8.388 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 1.000e-001 1.000e-001 - Zn 1.628e-010 1.628e-010 - -----------------------------Description of solution---------------------------- - - pH = 8.000 Charge balance - pe = 11.666 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10341 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 1.000e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.312e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.787e-008 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 11 - Total H = 1.110124e+002 - Total O = 5.580622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.324e-006 1.009e-006 -5.878 -5.996 -0.118 -3.73 - H+ 1.212e-008 1.000e-008 -7.917 -8.000 -0.083 0.00 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.492 -42.482 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -55.241 -55.369 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.624 -56.614 0.010 24.46 -N(0) 2.979e-008 - N2 1.490e-008 1.524e-008 -7.827 -7.817 0.010 29.29 -N(3) 1.736e-012 - NO2- 1.736e-012 1.308e-012 -11.760 -11.883 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 1.000e-001 - Na+ 1.000e-001 7.851e-002 -1.000 -1.105 -0.105 -1.09 - NaOH 7.739e-018 7.920e-018 -17.111 -17.101 0.010 (0) -O(0) 7.448e-008 - O2 3.724e-008 3.811e-008 -7.429 -7.419 0.010 30.40 -Zn 1.628e-010 - Zn+2 1.482e-010 5.574e-011 -9.829 -10.254 -0.425 -23.59 - ZnOH+ 7.797e-012 6.091e-012 -11.108 -11.215 -0.107 (0) - Zn(OH)2 6.811e-012 6.969e-012 -11.167 -11.157 0.010 (0) - Zn(OH)3- 2.812e-015 2.196e-015 -14.551 -14.658 -0.107 (0) - Zn(OH)4-2 9.315e-020 3.469e-020 -19.031 -19.460 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -8.00 -8.00 0.00 H+ - H2(g) -39.38 -42.48 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -4.64 -7.82 -3.18 N2 - NH3(g) -58.41 -56.61 1.80 NH3 - O2(g) -4.53 -7.42 -2.89 O2 - Zn(OH)2(e) -5.76 5.74 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 18. -------------------------------------- - - END ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 19. -------------------------------------- - - USER_GRAPH 1 - -detach - END ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 20. -------------------------------------- - - USER_GRAPH 2 Example 8 - -chart_title "Total Zn = 1e-4 molal" - -headings pH Zn_solute Zn_weak_sites Zn_strong_sites Charge_balance - -axis_titles pH "Moles per kilogram water" "Charge balance, in milliequivalents" - -axis_scale x_axis 5.0 8.0 1 0.25 - -axis_scale y_axis 1e-8 1e-3 1 1 log - -axis_scale sy_axis -0.15 0 0.03 - -start - 10 GRAPH_X -LA("H+") - 20 GRAPH_Y MOL("Zn+2"), MOL("Hfo_wOZn+"), MOL("Hfo_sOZn+") - 30 GRAPH_SY CHARGE_BALANCE * 1e3 - -end - USE solution 2 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -5 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 2. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -5.00 -5.00 0.00 - NaOH is reactant 1.000e+001 1.000e+001 1.399e-004 - -------------------------------Surface composition------------------------------ - -Hfo - 1.124e-004 Surface charge, eq - 2.008e-001 sigma, C/m**2 - 1.228e-001 psi, V - -4.780e+000 -F*psi/RT - 8.398e-003 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOH2+ 2.612e-006 0.522 2.612e-006 -5.583 - Hfo_sOH 2.055e-006 0.411 2.055e-006 -5.687 - Hfo_sOZn+ 2.958e-007 0.059 2.958e-007 -6.529 - Hfo_sO- 3.704e-008 0.007 3.704e-008 -7.431 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH2+ 1.110e-004 0.555 1.110e-004 -3.954 - Hfo_wOH 8.737e-005 0.437 8.737e-005 -4.059 - Hfo_wO- 1.575e-006 0.008 1.575e-006 -5.803 - Hfo_wOZn+ 1.317e-008 0.000 1.317e-008 -7.881 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.967e-002 9.967e-002 - Zn 9.969e-005 9.969e-005 - -----------------------------Description of solution---------------------------- - - pH = 5.000 Charge balance - pe = 15.095 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10337 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00583 - Activity of water = 0.997 - Ionic strength = 1.000e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -1.211e-005 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.124e-004 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06 - Iterations = 21 - Total H = 1.110122e+002 - Total O = 5.580609e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.212e-005 1.000e-005 -4.917 -5.000 -0.083 0.00 - OH- 1.325e-009 1.009e-009 -8.878 -8.996 -0.118 -3.73 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -43.349 -43.339 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -52.670 -52.798 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -57.052 -57.042 0.010 24.46 -N(0) 1.543e-006 - N2 7.716e-007 7.896e-007 -6.113 -6.103 0.010 29.29 -N(3) 2.412e-013 - NO2- 2.412e-013 1.817e-013 -12.618 -12.741 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.967e-002 - Na+ 9.967e-002 7.825e-002 -1.001 -1.107 -0.105 -1.09 - NaOH 7.714e-021 7.893e-021 -20.113 -20.103 0.010 (0) -O(0) 3.857e-006 - O2 1.929e-006 1.974e-006 -5.715 -5.705 0.010 30.40 -Zn 9.969e-005 - Zn+2 9.969e-005 3.749e-005 -4.001 -4.426 -0.425 -23.59 - ZnOH+ 5.245e-009 4.097e-009 -8.280 -8.388 -0.107 (0) - Zn(OH)2 4.582e-012 4.688e-012 -11.339 -11.329 0.010 (0) - Zn(OH)3- 1.891e-018 1.478e-018 -17.723 -17.830 -0.107 (0) - Zn(OH)4-2 6.267e-026 2.334e-026 -25.203 -25.632 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -5.00 -5.00 0.00 H+ - H2(g) -40.24 -43.34 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -2.93 -6.10 -3.18 N2 - NH3(g) -58.84 -57.04 1.80 NH3 - O2(g) -2.81 -5.70 -2.89 O2 - Zn(OH)2(e) -5.93 5.57 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 21. -------------------------------------- - - USE solution 2 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -5.2500e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 2. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -5.25 -5.25 0.00 - NaOH is reactant 1.000e+001 1.000e+001 1.177e-004 - -------------------------------Surface composition------------------------------ - -Hfo - 9.689e-005 Surface charge, eq - 1.731e-001 sigma, C/m**2 - 1.153e-001 psi, V - -4.489e+000 -F*psi/RT - 1.123e-002 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOH 2.155e-006 0.431 2.155e-006 -5.667 - Hfo_sOH2+ 2.059e-006 0.412 2.059e-006 -5.686 - Hfo_sOZn+ 7.340e-007 0.147 7.340e-007 -6.134 - Hfo_sO- 5.165e-008 0.010 5.166e-008 -7.287 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.010e-004 0.505 1.010e-004 -3.996 - Hfo_wOH2+ 9.653e-005 0.483 9.653e-005 -4.015 - Hfo_wO- 2.421e-006 0.012 2.421e-006 -5.616 - Hfo_wOZn+ 3.603e-008 0.000 3.603e-008 -7.443 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.970e-002 9.970e-002 - Zn 9.923e-005 9.923e-005 - -----------------------------Description of solution---------------------------- - - pH = 5.250 Charge balance - pe = 14.809 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10337 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00583 - Activity of water = 0.997 - Ionic strength = 1.000e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -6.802e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -9.689e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 - Iterations = 22 - Total H = 1.110122e+002 - Total O = 5.580611e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 6.813e-006 5.623e-006 -5.167 -5.250 -0.083 0.00 - OH- 2.355e-009 1.794e-009 -8.628 -8.746 -0.118 -3.73 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -43.278 -43.268 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -52.884 -53.012 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -57.017 -57.007 0.010 24.46 -N(0) 1.110e-006 - N2 5.552e-007 5.682e-007 -6.256 -6.246 0.010 29.29 -N(3) 2.843e-013 - NO2- 2.843e-013 2.142e-013 -12.546 -12.669 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.970e-002 - Na+ 9.970e-002 7.827e-002 -1.001 -1.106 -0.105 -1.09 - NaOH 1.372e-020 1.404e-020 -19.863 -19.853 0.010 (0) -O(0) 2.776e-006 - O2 1.388e-006 1.420e-006 -5.858 -5.848 0.010 30.40 -Zn 9.923e-005 - Zn+2 9.922e-005 3.732e-005 -4.003 -4.428 -0.425 -23.59 - ZnOH+ 9.283e-009 7.252e-009 -8.032 -8.140 -0.107 (0) - Zn(OH)2 1.442e-011 1.476e-011 -10.841 -10.831 0.010 (0) - Zn(OH)3- 1.059e-017 8.270e-018 -16.975 -17.083 -0.107 (0) - Zn(OH)4-2 6.238e-025 2.323e-025 -24.205 -24.634 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -5.25 -5.25 0.00 H+ - H2(g) -40.17 -43.27 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.07 -6.25 -3.18 N2 - NH3(g) -58.80 -57.01 1.80 NH3 - O2(g) -2.96 -5.85 -2.89 O2 - Zn(OH)2(e) -5.43 6.07 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 22. -------------------------------------- - - USE solution 2 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -5.5000e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 2. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -5.50 -5.50 0.00 - NaOH is reactant 1.000e+001 1.000e+001 9.831e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 8.259e-005 Surface charge, eq - 1.476e-001 sigma, C/m**2 - 1.073e-001 psi, V - -4.178e+000 -F*psi/RT - 1.533e-002 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOH 1.935e-006 0.387 1.935e-006 -5.713 - Hfo_sOZn+ 1.585e-006 0.317 1.585e-006 -5.800 - Hfo_sOH2+ 1.419e-006 0.284 1.419e-006 -5.848 - Hfo_sO- 6.044e-008 0.012 6.044e-008 -7.219 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.133e-004 0.566 1.133e-004 -3.946 - Hfo_wOH2+ 8.309e-005 0.415 8.309e-005 -4.080 - Hfo_wO- 3.538e-006 0.018 3.538e-006 -5.451 - Hfo_wOZn+ 9.715e-008 0.000 9.715e-008 -7.013 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.972e-002 9.972e-002 - Zn 9.832e-005 9.832e-005 - -----------------------------Description of solution---------------------------- - - pH = 5.500 Charge balance - pe = 14.523 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10336 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00583 - Activity of water = 0.997 - Ionic strength = 1.001e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -3.811e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -8.259e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 - Iterations = 22 - Total H = 1.110123e+002 - Total O = 5.580613e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 3.831e-006 3.162e-006 -5.417 -5.500 -0.083 0.00 - OH- 4.189e-009 3.190e-009 -8.378 -8.496 -0.118 -3.73 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -43.206 -43.196 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -53.099 -53.227 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.981 -56.971 0.010 24.46 -N(0) 7.992e-007 - N2 3.996e-007 4.089e-007 -6.398 -6.388 0.010 29.29 -N(3) 3.351e-013 - NO2- 3.351e-013 2.525e-013 -12.475 -12.598 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.972e-002 - Na+ 9.972e-002 7.828e-002 -1.001 -1.106 -0.105 -1.09 - NaOH 2.440e-020 2.497e-020 -19.613 -19.603 0.010 (0) -O(0) 1.998e-006 - O2 9.990e-007 1.022e-006 -6.000 -5.990 0.010 30.40 -Zn 9.832e-005 - Zn+2 9.830e-005 3.697e-005 -4.007 -4.432 -0.425 -23.59 - ZnOH+ 1.636e-008 1.278e-008 -7.786 -7.894 -0.107 (0) - Zn(OH)2 4.518e-011 4.623e-011 -10.345 -10.335 0.010 (0) - Zn(OH)3- 5.898e-017 4.607e-017 -16.229 -16.337 -0.107 (0) - Zn(OH)4-2 6.180e-024 2.301e-024 -23.209 -23.638 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -5.50 -5.50 0.00 H+ - H2(g) -40.10 -43.20 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.21 -6.39 -3.18 N2 - NH3(g) -58.77 -56.97 1.80 NH3 - O2(g) -3.10 -5.99 -2.89 O2 - Zn(OH)2(e) -4.94 6.56 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 23. -------------------------------------- - - USE solution 2 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -5.7500e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 2. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -5.75 -5.75 0.00 - NaOH is reactant 1.000e+001 1.000e+001 8.082e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 6.970e-005 Surface charge, eq - 1.245e-001 sigma, C/m**2 - 9.893e-002 psi, V - -3.851e+000 -F*psi/RT - 2.126e-002 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOZn+ 2.764e-006 0.553 2.764e-006 -5.558 - Hfo_sOH 1.387e-006 0.277 1.387e-006 -5.858 - Hfo_sOH2+ 7.937e-007 0.159 7.937e-007 -6.100 - Hfo_sO- 5.552e-008 0.011 5.552e-008 -7.256 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.239e-004 0.619 1.239e-004 -3.907 - Hfo_wOH2+ 7.090e-005 0.354 7.090e-005 -4.149 - Hfo_wO- 4.959e-006 0.025 4.959e-006 -5.305 - Hfo_wOZn+ 2.585e-007 0.001 2.585e-007 -6.588 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.973e-002 9.973e-002 - Zn 9.698e-005 9.698e-005 - -----------------------------Description of solution---------------------------- - - pH = 5.750 Charge balance - pe = 14.237 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10336 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00583 - Activity of water = 0.997 - Ionic strength = 1.001e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -2.118e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -6.970e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 - Iterations = 22 - Total H = 1.110123e+002 - Total O = 5.580615e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 2.155e-006 1.778e-006 -5.667 -5.750 -0.083 0.00 - OH- 7.449e-009 5.672e-009 -8.128 -8.246 -0.118 -3.73 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -43.135 -43.125 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -53.313 -53.441 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.945 -56.935 0.010 24.46 -N(0) 5.751e-007 - N2 2.876e-007 2.943e-007 -6.541 -6.531 0.010 29.29 -N(3) 3.950e-013 - NO2- 3.950e-013 2.976e-013 -12.403 -12.526 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.973e-002 - Na+ 9.973e-002 7.830e-002 -1.001 -1.106 -0.105 -1.09 - NaOH 4.340e-020 4.441e-020 -19.362 -19.352 0.010 (0) -O(0) 1.438e-006 - O2 7.189e-007 7.357e-007 -6.143 -6.133 0.010 30.40 -Zn 9.698e-005 - Zn+2 9.695e-005 3.646e-005 -4.013 -4.438 -0.425 -23.59 - ZnOH+ 2.868e-008 2.241e-008 -7.542 -7.650 -0.107 (0) - Zn(OH)2 1.409e-010 1.442e-010 -9.851 -9.841 0.010 (0) - Zn(OH)3- 3.271e-016 2.555e-016 -15.485 -15.593 -0.107 (0) - Zn(OH)4-2 6.095e-023 2.270e-023 -22.215 -22.644 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -5.75 -5.75 0.00 H+ - H2(g) -40.02 -43.12 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.36 -6.53 -3.18 N2 - NH3(g) -58.73 -56.94 1.80 NH3 - O2(g) -3.24 -6.13 -2.89 O2 - Zn(OH)2(e) -4.44 7.06 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 24. -------------------------------------- - - USE solution 2 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -6 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 2. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -6.00 -6.00 0.00 - NaOH is reactant 1.000e+001 1.000e+001 6.522e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 5.821e-005 Surface charge, eq - 1.040e-001 sigma, C/m**2 - 9.013e-002 psi, V - -3.508e+000 -F*psi/RT - 2.995e-002 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOZn+ 3.828e-006 0.766 3.828e-006 -5.417 - Hfo_sOH 7.791e-007 0.156 7.791e-007 -6.108 - Hfo_sOH2+ 3.532e-007 0.071 3.532e-007 -6.452 - Hfo_sO- 3.937e-008 0.008 3.937e-008 -7.405 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.325e-004 0.663 1.325e-004 -3.878 - Hfo_wOH2+ 6.008e-005 0.300 6.008e-005 -4.221 - Hfo_wO- 6.698e-006 0.033 6.698e-006 -5.174 - Hfo_wOZn+ 6.820e-007 0.003 6.820e-007 -6.166 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.975e-002 9.975e-002 - Zn 9.549e-005 9.549e-005 - -----------------------------Description of solution---------------------------- - - pH = 6.000 Charge balance - pe = 13.952 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10337 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00583 - Activity of water = 0.997 - Ionic strength = 1.001e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -1.147e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -5.821e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 - Iterations = 24 - Total H = 1.110123e+002 - Total O = 5.580617e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.212e-006 1.000e-006 -5.917 -6.000 -0.083 0.00 - OH- 1.325e-008 1.009e-008 -7.878 -7.996 -0.118 -3.73 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -43.063 -43.053 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -53.527 -53.655 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.909 -56.899 0.010 24.46 -N(0) 4.139e-007 - N2 2.070e-007 2.118e-007 -6.684 -6.674 0.010 29.29 -N(3) 4.657e-013 - NO2- 4.657e-013 3.508e-013 -12.332 -12.455 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.975e-002 - Na+ 9.975e-002 7.831e-002 -1.001 -1.106 -0.105 -1.09 - NaOH 7.719e-020 7.899e-020 -19.112 -19.102 0.010 (0) -O(0) 1.035e-006 - O2 5.174e-007 5.295e-007 -6.286 -6.276 0.010 30.40 -Zn 9.549e-005 - Zn+2 9.544e-005 3.589e-005 -4.020 -4.445 -0.425 -23.59 - ZnOH+ 5.021e-008 3.922e-008 -7.299 -7.406 -0.107 (0) - Zn(OH)2 4.386e-010 4.488e-010 -9.358 -9.348 0.010 (0) - Zn(OH)3- 1.811e-015 1.414e-015 -14.742 -14.849 -0.107 (0) - Zn(OH)4-2 6.000e-022 2.234e-022 -21.222 -21.651 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -6.00 -6.00 0.00 H+ - H2(g) -39.95 -43.05 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.50 -6.67 -3.18 N2 - NH3(g) -58.70 -56.90 1.80 NH3 - O2(g) -3.38 -6.28 -2.89 O2 - Zn(OH)2(e) -3.95 7.55 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 25. -------------------------------------- - - USE solution 2 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -6.2500e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 2. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -6.25 -6.25 0.00 - NaOH is reactant 1.000e+001 1.000e+001 5.093e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 4.811e-005 Surface charge, eq - 8.597e-002 sigma, C/m**2 - 8.102e-002 psi, V - -3.154e+000 -F*psi/RT - 4.270e-002 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOZn+ 4.478e-006 0.896 4.478e-006 -5.349 - Hfo_sOH 3.663e-007 0.073 3.663e-007 -6.436 - Hfo_sOH2+ 1.331e-007 0.027 1.331e-007 -6.876 - Hfo_sO- 2.309e-008 0.005 2.309e-008 -7.637 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.390e-004 0.695 1.390e-004 -3.857 - Hfo_wOH2+ 5.050e-005 0.253 5.050e-005 -4.297 - Hfo_wO- 8.759e-006 0.044 8.759e-006 -5.058 - Hfo_wOZn+ 1.779e-006 0.009 1.779e-006 -5.750 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.976e-002 9.976e-002 - Zn 9.374e-005 9.374e-005 - -----------------------------Description of solution---------------------------- - - pH = 6.250 Charge balance - pe = 13.666 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10337 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00583 - Activity of water = 0.997 - Ionic strength = 1.001e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -5.675e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.811e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 - Iterations = 22 - Total H = 1.110124e+002 - Total O = 5.580618e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 6.813e-007 5.623e-007 -6.167 -6.250 -0.083 0.00 - OH- 2.355e-008 1.794e-008 -7.628 -7.746 -0.118 -3.73 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.992 -42.982 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -53.741 -53.869 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.874 -56.864 0.010 24.46 -N(0) 2.980e-007 - N2 1.490e-007 1.525e-007 -6.827 -6.817 0.010 29.29 -N(3) 5.489e-013 - NO2- 5.489e-013 4.136e-013 -12.260 -12.383 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.976e-002 - Na+ 9.976e-002 7.832e-002 -1.001 -1.106 -0.105 -1.09 - NaOH 1.373e-019 1.405e-019 -18.862 -18.852 0.010 (0) -O(0) 7.447e-007 - O2 3.723e-007 3.810e-007 -6.429 -6.419 0.010 30.40 -Zn 9.374e-005 - Zn+2 9.365e-005 3.522e-005 -4.028 -4.453 -0.425 -23.59 - ZnOH+ 8.762e-008 6.845e-008 -7.057 -7.165 -0.107 (0) - Zn(OH)2 1.361e-009 1.393e-009 -8.866 -8.856 0.010 (0) - Zn(OH)3- 9.992e-015 7.805e-015 -14.000 -14.108 -0.107 (0) - Zn(OH)4-2 5.888e-021 2.192e-021 -20.230 -20.659 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -6.25 -6.25 0.00 H+ - H2(g) -39.88 -42.98 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.64 -6.82 -3.18 N2 - NH3(g) -58.66 -56.86 1.80 NH3 - O2(g) -3.53 -6.42 -2.89 O2 - Zn(OH)2(e) -3.46 8.04 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 26. -------------------------------------- - - USE solution 2 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -6.5000e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 2. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -6.50 -6.50 0.00 - NaOH is reactant 1.000e+001 1.000e+001 3.593e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 3.957e-005 Surface charge, eq - 7.070e-002 sigma, C/m**2 - 7.195e-002 psi, V - -2.801e+000 -F*psi/RT - 6.077e-002 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOZn+ 4.781e-006 0.956 4.781e-006 -5.320 - Hfo_sOH 1.598e-007 0.032 1.598e-007 -6.797 - Hfo_sOH2+ 4.647e-008 0.009 4.647e-008 -7.333 - Hfo_sO- 1.258e-008 0.003 1.258e-008 -7.900 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.428e-004 0.714 1.428e-004 -3.845 - Hfo_wOH2+ 4.152e-005 0.208 4.152e-005 -4.382 - Hfo_wO- 1.124e-005 0.056 1.124e-005 -4.949 - Hfo_wOZn+ 4.474e-006 0.022 4.474e-006 -5.349 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.978e-002 9.978e-002 - Zn 9.075e-005 9.075e-005 - -----------------------------Description of solution---------------------------- - - pH = 6.500 Charge balance - pe = 13.380 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10337 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00583 - Activity of water = 0.997 - Ionic strength = 1.001e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -1.822e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.957e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 - Iterations = 22 - Total H = 1.110124e+002 - Total O = 5.580620e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 3.832e-007 3.162e-007 -6.417 -6.500 -0.083 0.00 - OH- 4.189e-008 3.190e-008 -7.378 -7.496 -0.118 -3.73 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.920 -42.910 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -53.955 -54.083 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.837 -56.827 0.010 24.46 -N(0) 2.147e-007 - N2 1.074e-007 1.099e-007 -6.969 -6.959 0.010 29.29 -N(3) 6.473e-013 - NO2- 6.473e-013 4.876e-013 -12.189 -12.312 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.978e-002 - Na+ 9.978e-002 7.833e-002 -1.001 -1.106 -0.105 -1.09 - NaOH 2.442e-019 2.499e-019 -18.612 -18.602 0.010 (0) -O(0) 5.356e-007 - O2 2.678e-007 2.741e-007 -6.572 -6.562 0.010 30.40 -Zn 9.075e-005 - Zn+2 9.059e-005 3.407e-005 -4.043 -4.468 -0.425 -23.59 - ZnOH+ 1.507e-007 1.177e-007 -6.822 -6.929 -0.107 (0) - Zn(OH)2 4.163e-009 4.260e-009 -8.381 -8.371 0.010 (0) - Zn(OH)3- 5.435e-014 4.246e-014 -13.265 -13.372 -0.107 (0) - Zn(OH)4-2 5.695e-020 2.121e-020 -19.245 -19.674 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -6.50 -6.50 0.00 H+ - H2(g) -39.81 -42.91 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.78 -6.96 -3.18 N2 - NH3(g) -58.62 -56.83 1.80 NH3 - O2(g) -3.67 -6.56 -2.89 O2 - Zn(OH)2(e) -2.97 8.53 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 27. -------------------------------------- - - USE solution 2 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -6.7500e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 2. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -6.75 -6.75 0.00 - NaOH is reactant 1.000e+001 1.000e+001 1.705e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 3.287e-005 Surface charge, eq - 5.874e-002 sigma, C/m**2 - 6.371e-002 psi, V - -2.480e+000 -F*psi/RT - 8.376e-002 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOZn+ 4.905e-006 0.981 4.905e-006 -5.309 - Hfo_sOH 7.162e-008 0.014 7.162e-008 -7.145 - Hfo_sOH2+ 1.615e-008 0.003 1.615e-008 -7.792 - Hfo_sO- 7.277e-009 0.001 7.277e-009 -8.138 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.430e-004 0.715 1.430e-004 -3.845 - Hfo_wOH2+ 3.224e-005 0.161 3.224e-005 -4.492 - Hfo_wO- 1.453e-005 0.073 1.453e-005 -4.838 - Hfo_wOZn+ 1.025e-005 0.051 1.025e-005 -4.989 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.980e-002 9.980e-002 - Zn 8.484e-005 8.484e-005 - -----------------------------Description of solution---------------------------- - - pH = 6.750 Charge balance - pe = 13.094 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10338 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 1.001e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.338e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.287e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 - Iterations = 22 - Total H = 1.110124e+002 - Total O = 5.580621e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 2.155e-007 1.778e-007 -6.667 -6.750 -0.083 0.00 - OH- 7.449e-008 5.672e-008 -7.128 -7.246 -0.118 -3.73 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.849 -42.839 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -54.169 -54.297 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.802 -56.792 0.010 24.46 -N(0) 1.546e-007 - N2 7.730e-008 7.910e-008 -7.112 -7.102 0.010 29.29 -N(3) 7.630e-013 - NO2- 7.630e-013 5.748e-013 -12.117 -12.240 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.980e-002 - Na+ 9.980e-002 7.835e-002 -1.001 -1.106 -0.105 -1.09 - NaOH 4.343e-019 4.444e-019 -18.362 -18.352 0.010 (0) -O(0) 3.854e-007 - O2 1.927e-007 1.972e-007 -6.715 -6.705 0.010 30.40 -Zn 8.484e-005 - Zn+2 8.458e-005 3.181e-005 -4.073 -4.497 -0.425 -23.59 - ZnOH+ 2.502e-007 1.955e-007 -6.602 -6.709 -0.107 (0) - Zn(OH)2 1.229e-008 1.258e-008 -7.910 -7.900 0.010 (0) - Zn(OH)3- 2.854e-013 2.229e-013 -12.545 -12.652 -0.107 (0) - Zn(OH)4-2 5.317e-019 1.980e-019 -18.274 -18.703 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -6.75 -6.75 0.00 H+ - H2(g) -39.74 -42.84 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.93 -7.10 -3.18 N2 - NH3(g) -58.59 -56.79 1.80 NH3 - O2(g) -3.81 -6.71 -2.89 O2 - Zn(OH)2(e) -2.50 9.00 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 28. -------------------------------------- - - USE solution 2 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -7 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 2. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -7.00 -7.00 0.00 - NaOH is reactant 1.000e+001 1.000e+001 -7.649e-006 - -------------------------------Surface composition------------------------------ - -Hfo - 2.819e-005 Surface charge, eq - 5.037e-002 sigma, C/m**2 - 5.718e-002 psi, V - -2.226e+000 -F*psi/RT - 1.080e-001 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOZn+ 4.953e-006 0.991 4.953e-006 -5.305 - Hfo_sOH 3.577e-008 0.007 3.577e-008 -7.447 - Hfo_sOH2+ 5.846e-009 0.001 5.846e-009 -8.233 - Hfo_sO- 5.014e-009 0.001 5.014e-009 -8.300 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.381e-004 0.690 1.381e-004 -3.860 - Hfo_wOH2+ 2.256e-005 0.113 2.256e-005 -4.647 - Hfo_wOZn+ 2.002e-005 0.100 2.002e-005 -4.699 - Hfo_wO- 1.935e-005 0.097 1.935e-005 -4.713 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.982e-002 9.982e-002 - Zn 7.503e-005 7.503e-005 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.809 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10338 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 1.001e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 4.724e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.819e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 24 - Total H = 1.110125e+002 - Total O = 5.580624e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.325e-007 1.009e-007 -6.878 -6.996 -0.118 -3.73 - H+ 1.212e-007 1.000e-007 -6.917 -7.000 -0.083 0.00 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.778 -42.768 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -54.384 -54.512 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.767 -56.757 0.010 24.46 -N(0) 1.110e-007 - N2 5.552e-008 5.682e-008 -7.256 -7.246 0.010 29.29 -N(3) 8.991e-013 - NO2- 8.991e-013 6.773e-013 -12.046 -12.169 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.982e-002 - Na+ 9.982e-002 7.837e-002 -1.001 -1.106 -0.105 -1.09 - NaOH 7.725e-019 7.905e-019 -18.112 -18.102 0.010 (0) -O(0) 2.776e-007 - O2 1.388e-007 1.420e-007 -6.858 -6.848 0.010 30.40 -Zn 7.503e-005 - Zn+2 7.460e-005 2.806e-005 -4.127 -4.552 -0.425 -23.59 - ZnOH+ 3.925e-007 3.066e-007 -6.406 -6.513 -0.107 (0) - Zn(OH)2 3.428e-008 3.508e-008 -7.465 -7.455 0.010 (0) - Zn(OH)3- 1.415e-012 1.106e-012 -11.849 -11.956 -0.107 (0) - Zn(OH)4-2 4.690e-018 1.746e-018 -17.329 -17.758 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -7.00 -7.00 0.00 H+ - H2(g) -39.67 -42.77 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -4.07 -7.25 -3.18 N2 - NH3(g) -58.55 -56.76 1.80 NH3 - O2(g) -3.96 -6.85 -2.89 O2 - Zn(OH)2(e) -2.05 9.45 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 29. -------------------------------------- - - USE solution 2 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -7.2500e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 2. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -7.25 -7.25 0.00 - NaOH is reactant 1.000e+001 1.000e+001 -3.630e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 2.512e-005 Surface charge, eq - 4.488e-002 sigma, C/m**2 - 5.252e-002 psi, V - -2.044e+000 -F*psi/RT - 1.295e-001 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOZn+ 4.973e-006 0.995 4.973e-006 -5.303 - Hfo_sOH 2.032e-008 0.004 2.032e-008 -7.692 - Hfo_sO- 4.224e-009 0.001 4.224e-009 -8.374 - Hfo_sOH2+ 2.240e-009 0.000 2.240e-009 -8.650 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.270e-004 0.635 1.270e-004 -3.896 - Hfo_wOZn+ 3.255e-005 0.163 3.255e-005 -4.487 - Hfo_wO- 2.641e-005 0.132 2.641e-005 -4.578 - Hfo_wOH2+ 1.400e-005 0.070 1.400e-005 -4.854 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.985e-002 9.985e-002 - Zn 6.248e-005 6.248e-005 - -----------------------------Description of solution---------------------------- - - pH = 7.250 Charge balance - pe = 12.523 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10339 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 1.000e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 9.254e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.512e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 23 - Total H = 1.110125e+002 - Total O = 5.580627e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.355e-007 1.794e-007 -6.628 -6.746 -0.118 -3.73 - H+ 6.813e-008 5.623e-008 -7.167 -7.250 -0.083 0.00 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.706 -42.696 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -54.598 -54.726 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.731 -56.721 0.010 24.46 -N(0) 7.994e-008 - N2 3.997e-008 4.090e-008 -7.398 -7.388 0.010 29.29 -N(3) 1.060e-012 - NO2- 1.060e-012 7.985e-013 -11.975 -12.098 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.985e-002 - Na+ 9.985e-002 7.839e-002 -1.001 -1.106 -0.105 -1.09 - NaOH 1.374e-018 1.406e-018 -17.862 -17.852 0.010 (0) -O(0) 1.998e-007 - O2 9.989e-008 1.022e-007 -7.000 -6.990 0.010 30.40 -Zn 6.248e-005 - Zn+2 6.181e-005 2.325e-005 -4.209 -4.634 -0.425 -23.59 - ZnOH+ 5.783e-007 4.517e-007 -6.238 -6.345 -0.107 (0) - Zn(OH)2 8.983e-008 9.192e-008 -7.047 -7.037 0.010 (0) - Zn(OH)3- 6.595e-012 5.152e-012 -11.181 -11.288 -0.107 (0) - Zn(OH)4-2 3.886e-017 1.447e-017 -16.411 -16.840 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -7.25 -7.25 0.00 H+ - H2(g) -39.60 -42.70 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -4.21 -7.39 -3.18 N2 - NH3(g) -58.52 -56.72 1.80 NH3 - O2(g) -4.10 -6.99 -2.89 O2 - Zn(OH)2(e) -1.64 9.86 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 30. -------------------------------------- - - USE solution 2 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -7.5000e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 2. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -7.50 -7.50 0.00 - NaOH is reactant 1.000e+001 1.000e+001 -6.535e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 2.288e-005 Surface charge, eq - 4.088e-002 sigma, C/m**2 - 4.889e-002 psi, V - -1.903e+000 -F*psi/RT - 1.491e-001 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOZn+ 4.982e-006 0.996 4.982e-006 -5.303 - Hfo_sOH 1.269e-008 0.003 1.269e-008 -7.896 - Hfo_sO- 4.074e-009 0.001 4.074e-009 -8.390 - Hfo_sOH2+ 9.061e-010 0.000 9.061e-010 -9.043 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.109e-004 0.555 1.109e-004 -3.955 - Hfo_wOZn+ 4.558e-005 0.228 4.558e-005 -4.341 - Hfo_wO- 3.560e-005 0.178 3.560e-005 -4.449 - Hfo_wOH2+ 7.916e-006 0.040 7.916e-006 -5.102 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.988e-002 9.988e-002 - Zn 4.944e-005 4.944e-005 - -----------------------------Description of solution---------------------------- - - pH = 7.500 Charge balance - pe = 12.237 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10339 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 1.000e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.631e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.288e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 23 - Total H = 1.110126e+002 - Total O = 5.580630e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 4.189e-007 3.190e-007 -6.378 -6.496 -0.118 -3.73 - H+ 3.831e-008 3.162e-008 -7.417 -7.500 -0.083 0.00 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.635 -42.625 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -54.812 -54.940 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.694 -56.684 0.010 24.46 -N(0) 5.762e-008 - N2 2.881e-008 2.948e-008 -7.540 -7.530 0.010 29.29 -N(3) 1.250e-012 - NO2- 1.250e-012 9.415e-013 -11.903 -12.026 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.988e-002 - Na+ 9.988e-002 7.841e-002 -1.001 -1.106 -0.105 -1.09 - NaOH 2.444e-018 2.501e-018 -17.612 -17.602 0.010 (0) -O(0) 1.437e-007 - O2 7.184e-008 7.352e-008 -7.144 -7.134 0.010 30.40 -Zn 4.944e-005 - Zn+2 4.841e-005 1.821e-005 -4.315 -4.740 -0.425 -23.59 - ZnOH+ 8.055e-007 6.292e-007 -6.094 -6.201 -0.107 (0) - Zn(OH)2 2.225e-007 2.277e-007 -6.653 -6.643 0.010 (0) - Zn(OH)3- 2.905e-011 2.269e-011 -10.537 -10.644 -0.107 (0) - Zn(OH)4-2 3.043e-016 1.133e-016 -15.517 -15.946 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -7.50 -7.50 0.00 H+ - H2(g) -39.52 -42.62 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -4.35 -7.53 -3.18 N2 - NH3(g) -58.48 -56.68 1.80 NH3 - O2(g) -4.24 -7.13 -2.89 O2 - Zn(OH)2(e) -1.24 10.26 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 31. -------------------------------------- - - USE solution 2 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -7.7500e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 2. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -7.75 -7.75 0.00 - NaOH is reactant 1.000e+001 1.000e+001 -9.247e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 2.080e-005 Surface charge, eq - 3.717e-002 sigma, C/m**2 - 4.535e-002 psi, V - -1.765e+000 -F*psi/RT - 1.711e-001 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOZn+ 4.987e-006 0.997 4.987e-006 -5.302 - Hfo_sOH 8.387e-009 0.002 8.387e-009 -8.076 - Hfo_sO- 4.171e-009 0.001 4.171e-009 -8.380 - Hfo_sOH2+ 3.863e-010 0.000 3.863e-010 -9.413 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 9.233e-005 0.462 9.233e-005 -4.035 - Hfo_wOZn+ 5.749e-005 0.287 5.749e-005 -4.240 - Hfo_wO- 4.592e-005 0.230 4.592e-005 -4.338 - Hfo_wOH2+ 4.253e-006 0.021 4.253e-006 -5.371 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.991e-002 9.991e-002 - Zn 3.752e-005 3.752e-005 - -----------------------------Description of solution---------------------------- - - pH = 7.750 Charge balance - pe = 11.952 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10339 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 1.000e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 2.832e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.080e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 25 - Total H = 1.110126e+002 - Total O = 5.580632e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 7.448e-007 5.672e-007 -6.128 -6.246 -0.118 -3.73 - H+ 2.155e-008 1.778e-008 -7.667 -7.750 -0.083 0.00 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.563 -42.553 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -55.027 -55.155 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.659 -56.649 0.010 24.46 -N(0) 4.139e-008 - N2 2.070e-008 2.118e-008 -7.684 -7.674 0.010 29.29 -N(3) 1.473e-012 - NO2- 1.473e-012 1.109e-012 -11.832 -11.955 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.991e-002 - Na+ 9.991e-002 7.844e-002 -1.000 -1.105 -0.105 -1.09 - NaOH 4.348e-018 4.449e-018 -17.362 -17.352 0.010 (0) -O(0) 1.035e-007 - O2 5.174e-008 5.295e-008 -7.286 -7.276 0.010 30.40 -Zn 3.752e-005 - Zn+2 3.594e-005 1.352e-005 -4.444 -4.869 -0.425 -23.59 - ZnOH+ 1.063e-006 8.307e-007 -5.973 -6.081 -0.107 (0) - Zn(OH)2 5.223e-007 5.345e-007 -6.282 -6.272 0.010 (0) - Zn(OH)3- 1.213e-010 9.473e-011 -9.916 -10.024 -0.107 (0) - Zn(OH)4-2 2.259e-015 8.414e-016 -14.646 -15.075 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -7.75 -7.75 0.00 H+ - H2(g) -39.45 -42.55 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -4.50 -7.67 -3.18 N2 - NH3(g) -58.45 -56.65 1.80 NH3 - O2(g) -4.38 -7.28 -2.89 O2 - Zn(OH)2(e) -0.87 10.63 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 32. -------------------------------------- - - USE solution 2 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -8 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 2. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -8.00 -8.00 0.00 - NaOH is reactant 1.000e+001 1.000e+001 -1.167e-004 - -------------------------------Surface composition------------------------------ - -Hfo - 1.854e-005 Surface charge, eq - 3.313e-002 sigma, C/m**2 - 4.129e-002 psi, V - -1.607e+000 -F*psi/RT - 2.004e-001 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOZn+ 4.990e-006 0.998 4.990e-006 -5.302 - Hfo_sOH 5.759e-009 0.001 5.759e-009 -8.240 - Hfo_sO- 4.349e-009 0.001 4.349e-009 -8.362 - Hfo_sOH2+ 1.747e-010 0.000 1.747e-010 -9.758 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 7.427e-005 0.371 7.427e-005 -4.129 - Hfo_wOZn+ 6.739e-005 0.337 6.739e-005 -4.171 - Hfo_wO- 5.609e-005 0.280 5.609e-005 -4.251 - Hfo_wOH2+ 2.253e-006 0.011 2.253e-006 -5.647 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.993e-002 9.993e-002 - Zn 2.762e-005 2.762e-005 - -----------------------------Description of solution---------------------------- - - pH = 8.000 Charge balance - pe = 11.666 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10340 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 1.000e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 4.948e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.854e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 24 - Total H = 1.110127e+002 - Total O = 5.580635e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.325e-006 1.009e-006 -5.878 -5.996 -0.118 -3.73 - H+ 1.212e-008 1.000e-008 -7.917 -8.000 -0.083 0.00 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.492 -42.482 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -55.241 -55.369 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.624 -56.614 0.010 24.46 -N(0) 2.980e-008 - N2 1.490e-008 1.525e-008 -7.827 -7.817 0.010 29.29 -N(3) 1.736e-012 - NO2- 1.736e-012 1.308e-012 -11.760 -11.883 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.993e-002 - Na+ 9.993e-002 7.845e-002 -1.000 -1.105 -0.105 -1.09 - NaOH 7.734e-018 7.914e-018 -17.112 -17.102 0.010 (0) -O(0) 7.447e-008 - O2 3.724e-008 3.810e-008 -7.429 -7.419 0.010 30.40 -Zn 2.762e-005 - Zn+2 2.514e-005 9.458e-006 -4.600 -5.024 -0.425 -23.59 - ZnOH+ 1.323e-006 1.033e-006 -5.878 -5.986 -0.107 (0) - Zn(OH)2 1.156e-006 1.183e-006 -5.937 -5.927 0.010 (0) - Zn(OH)3- 4.771e-010 3.727e-010 -9.321 -9.429 -0.107 (0) - Zn(OH)4-2 1.581e-014 5.887e-015 -13.801 -14.230 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -8.00 -8.00 0.00 H+ - H2(g) -39.38 -42.48 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -4.64 -7.82 -3.18 N2 - NH3(g) -58.41 -56.61 1.80 NH3 - O2(g) -4.53 -7.42 -2.89 O2 - Zn(OH)2(e) -0.53 10.97 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 33. -------------------------------------- - - END ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 34. -------------------------------------- - -------------------------------- -End of Run after 1.058 Seconds. -------------------------------- - diff --git a/examples_pc/ex8.sel b/examples_pc/ex8.sel deleted file mode 100644 index c1e22320..00000000 --- a/examples_pc/ex8.sel +++ /dev/null @@ -1,27 +0,0 @@ - sim state soln dist_x time step pH pe reaction temp Alk mu mass_H2O charge pct_err m_Zn+2 m_Hfo_wOZn+ m_Hfo_sOZn+ - 5 react 1 -99 0 1 5 15.0946 -99 25.000 -1.21142e-005 0.0999427 0.999998 -0.000112255 -0.0561601 9.9667e-008 1.3174e-011 3.1450e-010 - 6 react 1 -99 0 1 5.25 14.8088 -99 25.000 -6.81073e-006 0.0999508 0.999998 -9.66739e-005 -0.0483609 9.9094e-008 3.6062e-011 8.6083e-010 - 7 react 1 -99 0 1 5.5 14.5231 -99 25.000 -3.8271e-006 0.0999584 0.999998 -8.21357e-005 -0.0410851 9.7570e-008 9.7072e-011 2.3165e-009 - 8 react 1 -99 0 1 5.75 14.2374 -99 25.000 -2.14703e-006 0.0999652 0.999999 -6.88825e-005 -0.0344533 9.3666e-008 2.5380e-010 6.0522e-009 - 9 react 1 -99 0 1 6 13.9517 -99 25.000 -1.19828e-006 0.0999713 0.999999 -5.70006e-005 -0.0285086 8.4496e-008 6.2324e-010 1.4836e-008 - 10 react 1 -99 0 1 6.25 13.666 -99 25.000 -6.57701e-007 0.0999766 0.999999 -4.64735e-005 -0.0232422 6.6729e-008 1.3432e-009 3.1864e-008 - 11 react 1 -99 0 1 6.5 13.3802 -99 25.000 -3.41177e-007 0.0999813 0.999999 -3.7219e-005 -0.018613 4.2359e-008 2.3391e-009 5.5230e-008 - 12 react 1 -99 0 1 6.75 13.0945 -99 25.000 -1.40904e-007 0.0999854 0.999999 -2.91148e-005 -0.0145595 2.1076e-008 3.2169e-009 7.5642e-008 - 13 react 1 -99 0 1 7 12.8088 -99 25.000 1.13439e-008 0.0999891 1 -2.20135e-005 -0.011008 8.7607e-009 3.7285e-009 8.7461e-008 - 14 react 1 -99 0 1 7.25 12.5231 -99 25.000 1.67438e-007 0.0999923 1 -1.57484e-005 -0.0078748 3.3044e-009 3.9562e-009 9.2704e-008 - 15 react 1 -99 0 1 7.5 12.2374 -99 25.000 3.80557e-007 0.0999953 1 -1.01328e-005 -0.00506666 1.1918e-009 4.0447e-009 9.4738e-008 - 16 react 1 -99 0 1 7.75 11.9517 -99 25.000 7.23295e-007 0.0999982 1 -4.96214e-006 -0.00248112 4.2167e-010 4.0771e-009 9.5483e-008 - 17 react 1 -99 0 1 8 11.666 -99 25.000 1.3124e-006 0.100001 1 -1.7871e-008 -8.9354e-006 1.4817e-010 4.0887e-009 9.5749e-008 - 20 react 2 -99 0 1 5 15.0945 -99 25.000 -1.21096e-005 0.100042 0.999998 -0.000112354 -0.0562096 9.9686e-005 1.3167e-008 2.9577e-007 - 21 react 2 -99 0 1 5.25 14.8088 -99 25.000 -6.80176e-006 0.10005 0.999998 -9.68903e-005 -0.0484692 9.9221e-005 3.6026e-008 7.3398e-007 - 22 react 2 -99 0 1 5.5 14.5231 -99 25.000 -3.81085e-006 0.100056 0.999998 -8.25933e-005 -0.041314 9.8302e-005 9.7147e-008 1.5849e-006 - 23 react 2 -99 0 1 5.75 14.2374 -99 25.000 -2.1182e-006 0.100062 0.999999 -6.96993e-005 -0.034862 9.6949e-005 2.5852e-007 2.7639e-006 - 24 react 2 -99 0 1 6 13.9517 -99 25.000 -1.14729e-006 0.100066 0.999999 -5.82072e-005 -0.0291122 9.5439e-005 6.8198e-007 3.8284e-006 - 25 react 2 -99 0 1 6.25 13.666 -99 25.000 -5.67452e-007 0.100069 0.999999 -4.8109e-005 -0.0240603 9.3655e-005 1.7788e-006 4.4775e-006 - 26 react 2 -99 0 1 6.5 13.3802 -99 25.000 -1.82222e-007 0.100071 1 -3.95664e-005 -0.0197871 9.0590e-005 4.4736e-006 4.7812e-006 - 27 react 2 -99 0 1 6.75 13.0945 -99 25.000 1.33839e-007 0.100068 1 -3.28748e-005 -0.0164401 8.4578e-005 1.0254e-005 4.9050e-006 - 28 react 2 -99 0 1 7 12.8088 -99 25.000 4.7235e-007 0.10006 1 -2.81879e-005 -0.0140959 7.4599e-005 2.0021e-005 4.9534e-006 - 29 react 2 -99 0 1 7.25 12.5231 -99 25.000 9.25371e-007 0.100049 1 -2.51184e-005 -0.0125608 6.1808e-005 3.2551e-005 4.9732e-006 - 30 react 2 -99 0 1 7.5 12.2373 -99 25.000 1.63108e-006 0.100037 1 -2.28778e-005 -0.0114402 4.8410e-005 4.5580e-005 4.9823e-006 - 31 react 2 -99 0 1 7.75 11.9517 -99 25.000 2.83165e-006 0.100026 1 -2.08025e-005 -0.0104023 3.5937e-005 5.7490e-005 4.9870e-006 - 32 react 2 -99 0 1 8 11.666 -99 25.000 4.94809e-006 0.100017 1 -1.85413e-005 -0.00927139 2.5143e-005 6.7388e-005 4.9897e-006 diff --git a/examples_pc/ex9.out b/examples_pc/ex9.out deleted file mode 100644 index eb429e1b..00000000 --- a/examples_pc/ex9.out +++ /dev/null @@ -1,1336 +0,0 @@ - Input file: ..\examples\ex9 - Output file: ex9.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 9.--Kinetically controlled oxidation of ferrous - iron. Decoupled valence states of iron. - SOLUTION_MASTER_SPECIES - Fe_di Fe_di+2 0.0 Fe_di 55.847 - Fe_tri Fe_tri+3 0.0 Fe_tri 55.847 - SOLUTION_SPECIES - Fe_di+2 = Fe_di+2 - log_k 0.0 - Fe_tri+3 = Fe_tri+3 - log_k 0.0 - Fe_di+2 + H2O = Fe_diOH+ + H+ - log_k -9.5 - delta_h 13.20 kcal - Fe_di+2 + Cl- = Fe_diCl+ - log_k 0.14 - Fe_di+2 + CO3-2 = Fe_diCO3 - log_k 4.38 - Fe_di+2 + HCO3- = Fe_diHCO3+ - log_k 2.0 - Fe_di+2 + SO4-2 = Fe_diSO4 - log_k 2.25 - delta_h 3.230 kcal - Fe_di+2 + HSO4- = Fe_diHSO4+ - log_k 1.08 - Fe_di+2 + 2HS- = Fe_di(HS)2 - log_k 8.95 - Fe_di+2 + 3HS- = Fe_di(HS)3- - log_k 10.987 - Fe_di+2 + HPO4-2 = Fe_diHPO4 - log_k 3.6 - Fe_di+2 + H2PO4- = Fe_diH2PO4+ - log_k 2.7 - Fe_di+2 + F- = Fe_diF+ - log_k 1.0 - Fe_tri+3 + H2O = Fe_triOH+2 + H+ - log_k -2.19 - delta_h 10.4 kcal - Fe_tri+3 + 2 H2O = Fe_tri(OH)2+ + 2 H+ - log_k -5.67 - delta_h 17.1 kcal - Fe_tri+3 + 3 H2O = Fe_tri(OH)3 + 3 H+ - log_k -12.56 - delta_h 24.8 kcal - Fe_tri+3 + 4 H2O = Fe_tri(OH)4- + 4 H+ - log_k -21.6 - delta_h 31.9 kcal - 2 Fe_tri+3 + 2 H2O = Fe_tri2(OH)2+4 + 2 H+ - log_k -2.95 - delta_h 13.5 kcal - 3 Fe_tri+3 + 4 H2O = Fe_tri3(OH)4+5 + 4 H+ - log_k -6.3 - delta_h 14.3 kcal - Fe_tri+3 + Cl- = Fe_triCl+2 - log_k 1.48 - delta_h 5.6 kcal - Fe_tri+3 + 2 Cl- = Fe_triCl2+ - log_k 2.13 - Fe_tri+3 + 3 Cl- = Fe_triCl3 - log_k 1.13 - Fe_tri+3 + SO4-2 = Fe_triSO4+ - log_k 4.04 - delta_h 3.91 kcal - Fe_tri+3 + HSO4- = Fe_triHSO4+2 - log_k 2.48 - Fe_tri+3 + 2 SO4-2 = Fe_tri(SO4)2- - log_k 5.38 - delta_h 4.60 kcal - Fe_tri+3 + HPO4-2 = Fe_triHPO4+ - log_k 5.43 - delta_h 5.76 kcal - Fe_tri+3 + H2PO4- = Fe_triH2PO4+2 - log_k 5.43 - Fe_tri+3 + F- = Fe_triF+2 - log_k 6.2 - delta_h 2.7 kcal - Fe_tri+3 + 2 F- = Fe_triF2+ - log_k 10.8 - delta_h 4.8 kcal - Fe_tri+3 + 3 F- = Fe_triF3 - log_k 14.0 - delta_h 5.4 kcal - PHASES - Goethite - Fe_triOOH + 3 H+ = Fe_tri+3 + 2 H2O - log_k -1.0 - END ------ -TITLE ------ - - Example 9.--Kinetically controlled oxidation of ferrous - iron. Decoupled valence states of iron. - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - SOLUTION 1 - pH 7.0 - pe 10.0 O2(g) -0.67 - Fe_di 0.1 - Na 10. - Cl 10. charge - EQUILIBRIUM_PHASES 1 - O2(g) -0.67 - RATES - Fe_di_ox - start - 10 Fe_di = TOT("Fe_di") - 20 if (Fe_di <= 0) then goto 200 - 30 p_o2 = SR("O2(g)") - 40 moles = (2.91e-9 + 1.33e12 * (ACT("OH-"))^2 * p_o2) * Fe_di * TIME - 200 SAVE moles - end - KINETICS 1 - Fe_di_ox - formula Fe_di -1.0 Fe_tri 1.0 - steps 100 400 3100 10800 21600 5.04e4 8.64e4 1.728e5 1.728e5 1.728e5 1.728e5 - step_divide 1e-4 - INCREMENTAL_REACTIONS true - SELECTED_OUTPUT - file ex9.sel - reset false - USER_PUNCH - headings Days Fe(2) Fe(3) pH si_goethite - 10 PUNCH SIM_TIME / 3600 / 24, TOT("Fe_di")*1e6, TOT("Fe_tri")*1e6, -LA("H+"), SI("Goethite") - USER_GRAPH Example 9 - -headings _time_ Fe(2) Fe(3) pH - -chart_title "Oxidation of Ferrous Iron" - -axis_titles "Time, in days" "Micromole per kilogram water" "pH" - -axis_scale secondary_y_axis 4.0 7.0 1.0 0.5 - -start - 10 GRAPH_X TOTAL_TIME / 3600 / 24 - 20 GRAPH_Y TOT("Fe_tri")*1e6, TOT("Fe_di")*1e6 - 30 GRAPH_SY -LA("H+") - -end - END -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.020e-002 1.020e-002 Charge balance - Fe_di 1.000e-004 1.000e-004 - Na 1.000e-002 1.000e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 13.629 Equilibrium with O2(g) - Specific Conductance (uS/cm, 25 oC) = 1199 - Density (g/cm3) = 0.99747 - Volume (L) = 1.00315 - Activity of water = 1.000 - Ionic strength = 1.030e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 2.313e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 3.500e-018 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 9 - Total H = 1.110124e+002 - Total O = 5.550676e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.126e-007 1.012e-007 -6.949 -6.995 -0.046 -4.03 - H+ 1.096e-007 1.000e-007 -6.960 -7.000 -0.040 0.00 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07 -Cl 1.020e-002 - Cl- 1.020e-002 9.174e-003 -1.991 -2.037 -0.046 18.14 - Fe_diCl+ 9.148e-007 8.240e-007 -6.039 -6.084 -0.045 (0) -Fe_di 1.000e-004 - Fe_di+2 9.886e-005 6.507e-005 -4.005 -4.187 -0.182 (0) - Fe_diCl+ 9.148e-007 8.240e-007 -6.039 -6.084 -0.045 (0) - Fe_diOH+ 2.284e-007 2.057e-007 -6.641 -6.687 -0.045 (0) -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 -Na 1.000e-002 - Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 - NaOH 9.106e-020 9.128e-020 -19.041 -19.040 0.001 (0) -O(0) 5.465e-004 - O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.31 -44.41 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.65 -4.08 1.57 NaCl - O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -WARNING: Negative moles in solution for Fe_tri, -6.101497e-006. Recovering... -WARNING: Negative moles in solution for Fe_tri, -1.392301e-006. Recovering... -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 100 seconds (Incremented time: 100 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - Fe_di_ox -1.066e-006 1.000e+000 Fe_di -1 - Fe_tri 1 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -2.665e-007 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.020e-002 1.020e-002 - Fe_di 9.893e-005 9.893e-005 - Fe_tri 1.066e-006 1.066e-006 - Na 1.000e-002 1.000e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.044 Charge balance - pe = 14.585 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1199 - Density (g/cm3) = 0.99747 - Volume (L) = 1.00315 - Activity of water = 1.000 - Ionic strength = 1.030e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.297e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -5.102e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 248 - Total H = 1.110124e+002 - Total O = 5.550676e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.895e-007 9.029e-007 -6.005 -6.044 -0.040 0.00 - OH- 1.247e-008 1.121e-008 -7.904 -7.951 -0.046 -4.03 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07 -Cl 1.020e-002 - Cl- 1.020e-002 9.174e-003 -1.991 -2.037 -0.046 18.14 - Fe_diCl+ 9.069e-007 8.169e-007 -6.042 -6.088 -0.045 (0) - Fe_triCl+2 1.362e-013 8.965e-014 -12.866 -13.047 -0.182 (0) - Fe_triCl2+ 4.079e-015 3.674e-015 -14.389 -14.435 -0.045 (0) - Fe_triCl3 3.362e-018 3.370e-018 -17.473 -17.472 0.001 (0) -Fe_di 9.893e-005 - Fe_di+2 9.800e-005 6.450e-005 -4.009 -4.190 -0.182 (0) - Fe_diCl+ 9.069e-007 8.169e-007 -6.042 -6.088 -0.045 (0) - Fe_diOH+ 2.507e-008 2.259e-008 -7.601 -7.646 -0.045 (0) -Fe_tri 1.066e-006 - Fe_tri(OH)2+ 9.416e-007 8.481e-007 -6.026 -6.072 -0.045 (0) - Fe_tri(OH)3 1.207e-007 1.210e-007 -6.918 -6.917 0.001 (0) - Fe_triOH+2 3.514e-009 2.313e-009 -8.454 -8.636 -0.182 (0) - Fe_tri(OH)4- 1.356e-010 1.221e-010 -9.868 -9.913 -0.045 (0) - Fe_tri+3 8.292e-013 3.236e-013 -12.081 -12.490 -0.409 (0) - Fe_triCl+2 1.362e-013 8.965e-014 -12.866 -13.047 -0.182 (0) - Fe_triCl2+ 4.079e-015 3.674e-015 -14.389 -14.435 -0.045 (0) - Fe_tri2(OH)2+4 7.673e-016 1.440e-016 -15.115 -15.842 -0.727 (0) - Fe_triCl3 3.362e-018 3.370e-018 -17.473 -17.472 0.001 (0) - Fe_tri3(OH)4+5 3.484e-019 2.552e-020 -18.458 -19.593 -1.135 (0) -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 -Na 1.000e-002 - Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 - NaOH 1.009e-020 1.011e-020 -19.996 -19.995 0.001 (0) -O(0) 5.465e-004 - O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Goethite 6.64 5.64 -1.00 Fe_triOOH - H2(g) -41.31 -44.41 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.65 -4.08 1.57 NaCl - O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - -Reaction step 2. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 400 seconds (Incremented time: 500 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - Fe_di_ox -7.416e-007 1.000e+000 Fe_di -1 - Fe_tri 1 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -1.854e-007 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.020e-002 1.020e-002 - Fe_di 9.819e-005 9.819e-005 - Fe_tri 1.808e-006 1.808e-006 - Na 1.000e-002 1.000e-002 - -----------------------------Description of solution---------------------------- - - pH = 5.807 Charge balance - pe = 14.823 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1199 - Density (g/cm3) = 0.99747 - Volume (L) = 1.00315 - Activity of water = 1.000 - Ionic strength = 1.030e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 2.039e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.712e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 40 - Total H = 1.110124e+002 - Total O = 5.550676e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.711e-006 1.561e-006 -5.767 -5.807 -0.040 0.00 - OH- 7.211e-009 6.481e-009 -8.142 -8.188 -0.046 -4.03 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07 -Cl 1.020e-002 - Cl- 1.020e-002 9.174e-003 -1.991 -2.037 -0.046 18.14 - Fe_diCl+ 9.002e-007 8.108e-007 -6.046 -6.091 -0.045 (0) - Fe_triCl+2 7.235e-013 4.762e-013 -12.141 -12.322 -0.182 (0) - Fe_triCl2+ 2.167e-014 1.951e-014 -13.664 -13.710 -0.045 (0) - Fe_triCl3 1.786e-017 1.790e-017 -16.748 -16.747 0.001 (0) -Fe_di 9.819e-005 - Fe_di+2 9.728e-005 6.403e-005 -4.012 -4.194 -0.182 (0) - Fe_diCl+ 9.002e-007 8.108e-007 -6.046 -6.091 -0.045 (0) - Fe_diOH+ 1.439e-008 1.296e-008 -7.842 -7.887 -0.045 (0) -Fe_tri 1.808e-006 - Fe_tri(OH)2+ 1.673e-006 1.507e-006 -5.777 -5.822 -0.045 (0) - Fe_tri(OH)3 1.240e-007 1.243e-007 -6.907 -6.906 0.001 (0) - Fe_triOH+2 1.080e-008 7.106e-009 -7.967 -8.148 -0.182 (0) - Fe_tri(OH)4- 8.057e-011 7.257e-011 -10.094 -10.139 -0.045 (0) - Fe_tri+3 4.405e-012 1.719e-012 -11.356 -11.765 -0.409 (0) - Fe_triCl+2 7.235e-013 4.762e-013 -12.141 -12.322 -0.182 (0) - Fe_triCl2+ 2.167e-014 1.951e-014 -13.664 -13.710 -0.045 (0) - Fe_tri2(OH)2+4 7.241e-015 1.359e-015 -14.140 -14.867 -0.727 (0) - Fe_triCl3 1.786e-017 1.790e-017 -16.748 -16.747 0.001 (0) - Fe_tri3(OH)4+5 5.841e-018 4.278e-019 -17.234 -18.369 -1.135 (0) -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 -Na 1.000e-002 - Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 - NaOH 5.833e-021 5.847e-021 -20.234 -20.233 0.001 (0) -O(0) 5.465e-004 - O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Goethite 6.65 5.65 -1.00 Fe_triOOH - H2(g) -41.31 -44.41 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.65 -4.08 1.57 NaCl - O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - -Reaction step 3. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 3100 seconds (Incremented time: 3600 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - Fe_di_ox -1.626e-006 1.000e+000 Fe_di -1 - Fe_tri 1 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -4.065e-007 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.020e-002 1.020e-002 - Fe_di 9.657e-005 9.657e-005 - Fe_tri 3.433e-006 3.433e-006 - Na 1.000e-002 1.000e-002 - -----------------------------Description of solution---------------------------- - - pH = 5.522 Charge balance - pe = 15.108 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1200 - Density (g/cm3) = 0.99747 - Volume (L) = 1.00315 - Activity of water = 1.000 - Ionic strength = 1.029e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 3.665e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.429e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 95 - Total H = 1.110124e+002 - Total O = 5.550677e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 3.298e-006 3.009e-006 -5.482 -5.522 -0.040 0.00 - OH- 3.741e-009 3.362e-009 -8.427 -8.473 -0.046 -4.03 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07 -Cl 1.020e-002 - Cl- 1.020e-002 9.174e-003 -1.991 -2.037 -0.046 18.14 - Fe_diCl+ 8.854e-007 7.975e-007 -6.053 -6.098 -0.045 (0) - Fe_triCl+2 5.249e-012 3.455e-012 -11.280 -11.462 -0.182 (0) - Fe_triCl2+ 1.572e-013 1.416e-013 -12.804 -12.849 -0.045 (0) - Fe_triCl3 1.296e-016 1.299e-016 -15.887 -15.886 0.001 (0) -Fe_di 9.657e-005 - Fe_di+2 9.567e-005 6.298e-005 -4.019 -4.201 -0.182 (0) - Fe_diCl+ 8.854e-007 7.975e-007 -6.053 -6.098 -0.045 (0) - Fe_diOH+ 7.345e-009 6.616e-009 -8.134 -8.179 -0.045 (0) -Fe_tri 3.433e-006 - Fe_tri(OH)2+ 3.267e-006 2.943e-006 -5.486 -5.531 -0.045 (0) - Fe_tri(OH)3 1.256e-007 1.259e-007 -6.901 -6.900 0.001 (0) - Fe_triOH+2 4.064e-008 2.675e-008 -7.391 -7.573 -0.182 (0) - Fe_tri(OH)4- 4.236e-011 3.815e-011 -10.373 -10.418 -0.045 (0) - Fe_tri+3 3.196e-011 1.247e-011 -10.495 -10.904 -0.409 (0) - Fe_triCl+2 5.249e-012 3.455e-012 -11.280 -11.462 -0.182 (0) - Fe_triCl2+ 1.572e-013 1.416e-013 -12.804 -12.849 -0.045 (0) - Fe_tri2(OH)2+4 1.026e-013 1.926e-014 -12.989 -13.715 -0.727 (0) - Fe_tri3(OH)4+5 1.616e-016 1.184e-017 -15.791 -16.927 -1.135 (0) - Fe_triCl3 1.296e-016 1.299e-016 -15.887 -15.886 0.001 (0) -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 -Na 1.000e-002 - Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 - NaOH 3.026e-021 3.034e-021 -20.519 -20.518 0.001 (0) -O(0) 5.465e-004 - O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Goethite 6.66 5.66 -1.00 Fe_triOOH - H2(g) -41.31 -44.41 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.65 -4.08 1.57 NaCl - O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - -Reaction step 4. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 10800 seconds (Incremented time: 14400 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - Fe_di_ox -1.967e-006 1.000e+000 Fe_di -1 - Fe_tri 1 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -4.919e-007 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.020e-002 1.020e-002 - Fe_di 9.460e-005 9.460e-005 - Fe_tri 5.400e-006 5.400e-006 - Na 1.000e-002 1.000e-002 - -----------------------------Description of solution---------------------------- - - pH = 5.324 Charge balance - pe = 15.306 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1201 - Density (g/cm3) = 0.99747 - Volume (L) = 1.00315 - Activity of water = 1.000 - Ionic strength = 1.029e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.632e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.114e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 40 - Total H = 1.110124e+002 - Total O = 5.550677e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 5.200e-006 4.745e-006 -5.284 -5.324 -0.040 0.00 - OH- 2.373e-009 2.132e-009 -8.625 -8.671 -0.046 -4.03 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07 -Cl 1.020e-002 - Cl- 1.020e-002 9.174e-003 -1.991 -2.037 -0.046 18.14 - Fe_diCl+ 8.674e-007 7.813e-007 -6.062 -6.107 -0.045 (0) - Fe_triCl+2 2.066e-011 1.360e-011 -10.685 -10.866 -0.182 (0) - Fe_triCl2+ 6.189e-013 5.574e-013 -12.208 -12.254 -0.045 (0) - Fe_triCl3 5.102e-016 5.114e-016 -15.292 -15.291 0.001 (0) -Fe_di 9.460e-005 - Fe_di+2 9.373e-005 6.170e-005 -4.028 -4.210 -0.182 (0) - Fe_diCl+ 8.674e-007 7.813e-007 -6.062 -6.107 -0.045 (0) - Fe_diOH+ 4.563e-009 4.110e-009 -8.341 -8.386 -0.045 (0) -Fe_tri 5.400e-006 - Fe_tri(OH)2+ 5.172e-006 4.659e-006 -5.286 -5.332 -0.045 (0) - Fe_tri(OH)3 1.262e-007 1.265e-007 -6.899 -6.898 0.001 (0) - Fe_triOH+2 1.015e-007 6.678e-008 -6.994 -7.175 -0.182 (0) - Fe_tri+3 1.258e-010 4.910e-011 -9.900 -10.309 -0.409 (0) - Fe_tri(OH)4- 2.697e-011 2.430e-011 -10.569 -10.614 -0.045 (0) - Fe_triCl+2 2.066e-011 1.360e-011 -10.685 -10.866 -0.182 (0) - Fe_tri2(OH)2+4 6.394e-013 1.200e-013 -12.194 -12.921 -0.726 (0) - Fe_triCl2+ 6.189e-013 5.574e-013 -12.208 -12.254 -0.045 (0) - Fe_tri3(OH)4+5 1.595e-015 1.169e-016 -14.797 -15.932 -1.135 (0) - Fe_triCl3 5.102e-016 5.114e-016 -15.292 -15.291 0.001 (0) -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 -Na 1.000e-002 - Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 - NaOH 1.919e-021 1.924e-021 -20.717 -20.716 0.001 (0) -O(0) 5.465e-004 - O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Goethite 6.66 5.66 -1.00 Fe_triOOH - H2(g) -41.31 -44.41 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.65 -4.08 1.57 NaCl - O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - -Reaction step 5. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 21600 seconds (Incremented time: 36000 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - Fe_di_ox -1.889e-006 1.000e+000 Fe_di -1 - Fe_tri 1 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -4.723e-007 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.020e-002 1.020e-002 - Fe_di 9.271e-005 9.271e-005 - Fe_tri 7.289e-006 7.289e-006 - Na 1.000e-002 1.000e-002 - -----------------------------Description of solution---------------------------- - - pH = 5.194 Charge balance - pe = 15.435 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1201 - Density (g/cm3) = 0.99747 - Volume (L) = 1.00315 - Activity of water = 1.000 - Ionic strength = 1.029e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 7.520e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.136e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 40 - Total H = 1.110124e+002 - Total O = 5.550677e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.004e-006 6.391e-006 -5.155 -5.194 -0.040 0.00 - OH- 1.762e-009 1.583e-009 -8.754 -8.800 -0.046 -4.03 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07 -Cl 1.020e-002 - Cl- 1.020e-002 9.174e-003 -1.991 -2.037 -0.046 18.14 - Fe_diCl+ 8.501e-007 7.658e-007 -6.071 -6.116 -0.045 (0) - Fe_triCl+2 5.057e-011 3.329e-011 -10.296 -10.478 -0.182 (0) - Fe_triCl2+ 1.514e-012 1.364e-012 -11.820 -11.865 -0.045 (0) - Fe_triCl3 1.249e-015 1.252e-015 -14.904 -14.903 0.001 (0) -Fe_di 9.271e-005 - Fe_di+2 9.186e-005 6.047e-005 -4.037 -4.218 -0.182 (0) - Fe_diCl+ 8.501e-007 7.658e-007 -6.071 -6.116 -0.045 (0) - Fe_diOH+ 3.321e-009 2.991e-009 -8.479 -8.524 -0.045 (0) -Fe_tri 7.289e-006 - Fe_tri(OH)2+ 6.978e-006 6.285e-006 -5.156 -5.202 -0.045 (0) - Fe_triOH+2 1.843e-007 1.213e-007 -6.734 -6.916 -0.182 (0) - Fe_tri(OH)3 1.264e-007 1.267e-007 -6.898 -6.897 0.001 (0) - Fe_tri+3 3.078e-010 1.201e-010 -9.512 -9.920 -0.409 (0) - Fe_triCl+2 5.057e-011 3.329e-011 -10.296 -10.478 -0.182 (0) - Fe_tri(OH)4- 2.006e-011 1.807e-011 -10.698 -10.743 -0.045 (0) - Fe_tri2(OH)2+4 2.111e-012 3.963e-013 -11.676 -12.402 -0.726 (0) - Fe_triCl2+ 1.514e-012 1.364e-012 -11.820 -11.865 -0.045 (0) - Fe_tri3(OH)4+5 7.101e-015 5.204e-016 -14.149 -15.284 -1.135 (0) - Fe_triCl3 1.249e-015 1.252e-015 -14.904 -14.903 0.001 (0) -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 -Na 1.000e-002 - Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 - NaOH 1.425e-021 1.428e-021 -20.846 -20.845 0.001 (0) -O(0) 5.465e-004 - O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Goethite 6.66 5.66 -1.00 Fe_triOOH - H2(g) -41.31 -44.41 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.65 -4.08 1.57 NaCl - O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - -Reaction step 6. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 50400 seconds (Incremented time: 86400 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - Fe_di_ox -2.424e-006 1.000e+000 Fe_di -1 - Fe_tri 1 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -6.060e-007 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.020e-002 1.020e-002 - Fe_di 9.029e-005 9.029e-005 - Fe_tri 9.712e-006 9.712e-006 - Na 1.000e-002 1.000e-002 - -----------------------------Description of solution---------------------------- - - pH = 5.072 Charge balance - pe = 15.557 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1202 - Density (g/cm3) = 0.99747 - Volume (L) = 1.00315 - Activity of water = 1.000 - Ionic strength = 1.029e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 9.944e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.944e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 40 - Total H = 1.110124e+002 - Total O = 5.550677e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.285e-006 8.472e-006 -5.032 -5.072 -0.040 0.00 - OH- 1.329e-009 1.194e-009 -8.877 -8.923 -0.046 -4.03 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07 -Cl 1.020e-002 - Cl- 1.020e-002 9.174e-003 -1.991 -2.037 -0.046 18.14 - Fe_diCl+ 8.280e-007 7.458e-007 -6.082 -6.127 -0.045 (0) - Fe_triCl+2 1.180e-010 7.765e-011 -9.928 -10.110 -0.182 (0) - Fe_triCl2+ 3.533e-012 3.182e-012 -11.452 -11.497 -0.045 (0) - Fe_triCl3 2.912e-015 2.919e-015 -14.536 -14.535 0.001 (0) -Fe_di 9.029e-005 - Fe_di+2 8.946e-005 5.889e-005 -4.048 -4.230 -0.182 (0) - Fe_diCl+ 8.280e-007 7.458e-007 -6.082 -6.127 -0.045 (0) - Fe_diOH+ 2.439e-009 2.197e-009 -8.613 -8.658 -0.045 (0) -Fe_tri 9.712e-006 - Fe_tri(OH)2+ 9.261e-006 8.342e-006 -5.033 -5.079 -0.045 (0) - Fe_triOH+2 3.243e-007 2.135e-007 -6.489 -6.671 -0.182 (0) - Fe_tri(OH)3 1.265e-007 1.268e-007 -6.898 -6.897 0.001 (0) - Fe_tri+3 7.180e-010 2.803e-010 -9.144 -9.552 -0.409 (0) - Fe_triCl+2 1.180e-010 7.765e-011 -9.928 -10.110 -0.182 (0) - Fe_tri(OH)4- 1.515e-011 1.364e-011 -10.820 -10.865 -0.045 (0) - Fe_tri2(OH)2+4 6.533e-012 1.227e-012 -11.185 -11.911 -0.726 (0) - Fe_triCl2+ 3.533e-012 3.182e-012 -11.452 -11.497 -0.045 (0) - Fe_tri3(OH)4+5 2.917e-014 2.138e-015 -13.535 -14.670 -1.135 (0) - Fe_triCl3 2.912e-015 2.919e-015 -14.536 -14.535 0.001 (0) -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 -Na 1.000e-002 - Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 - NaOH 1.075e-021 1.077e-021 -20.969 -20.968 0.001 (0) -O(0) 5.465e-004 - O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Goethite 6.66 5.66 -1.00 Fe_triOOH - H2(g) -41.31 -44.41 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.65 -4.08 1.57 NaCl - O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - -Reaction step 7. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 86400 seconds (Incremented time: 172800 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - Fe_di_ox -2.479e-006 1.000e+000 Fe_di -1 - Fe_tri 1 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -6.200e-007 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.020e-002 1.020e-002 - Fe_di 8.781e-005 8.781e-005 - Fe_tri 1.219e-005 1.219e-005 - Na 1.000e-002 1.000e-002 - -----------------------------Description of solution---------------------------- - - pH = 4.976 Charge balance - pe = 15.653 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1203 - Density (g/cm3) = 0.99747 - Volume (L) = 1.00315 - Activity of water = 1.000 - Ionic strength = 1.029e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.242e-005 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.882e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 40 - Total H = 1.110124e+002 - Total O = 5.550677e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.158e-005 1.057e-005 -4.936 -4.976 -0.040 0.00 - OH- 1.065e-009 9.574e-010 -8.973 -9.019 -0.046 -4.03 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07 -Cl 1.020e-002 - Cl- 1.020e-002 9.175e-003 -1.991 -2.037 -0.046 18.14 - Fe_diCl+ 8.053e-007 7.253e-007 -6.094 -6.139 -0.045 (0) - Fe_triCl+2 2.291e-010 1.508e-010 -9.640 -9.822 -0.182 (0) - Fe_triCl2+ 6.860e-012 6.180e-012 -11.164 -11.209 -0.045 (0) - Fe_triCl3 5.656e-015 5.669e-015 -14.247 -14.246 0.001 (0) -Fe_di 8.781e-005 - Fe_di+2 8.700e-005 5.727e-005 -4.060 -4.242 -0.182 (0) - Fe_diCl+ 8.053e-007 7.253e-007 -6.094 -6.139 -0.045 (0) - Fe_diOH+ 1.902e-009 1.713e-009 -8.721 -8.766 -0.045 (0) -Fe_tri 1.219e-005 - Fe_tri(OH)2+ 1.156e-005 1.041e-005 -4.937 -4.982 -0.045 (0) - Fe_triOH+2 5.049e-007 3.324e-007 -6.297 -6.478 -0.182 (0) - Fe_tri(OH)3 1.266e-007 1.269e-007 -6.898 -6.897 0.001 (0) - Fe_tri+3 1.394e-009 5.442e-010 -8.856 -9.264 -0.409 (0) - Fe_triCl+2 2.291e-010 1.508e-010 -9.640 -9.822 -0.182 (0) - Fe_tri2(OH)2+4 1.583e-011 2.974e-012 -10.800 -11.527 -0.726 (0) - Fe_tri(OH)4- 1.215e-011 1.095e-011 -10.915 -10.961 -0.045 (0) - Fe_triCl2+ 6.860e-012 6.180e-012 -11.164 -11.209 -0.045 (0) - Fe_tri3(OH)4+5 8.822e-014 6.469e-015 -13.054 -14.189 -1.135 (0) - Fe_triCl3 5.656e-015 5.669e-015 -14.247 -14.246 0.001 (0) -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 -Na 1.000e-002 - Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 - NaOH 8.618e-022 8.638e-022 -21.065 -21.064 0.001 (0) -O(0) 5.465e-004 - O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Goethite 6.66 5.66 -1.00 Fe_triOOH - H2(g) -41.31 -44.41 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.65 -4.08 1.57 NaCl - O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - -Reaction step 8. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 172800 seconds (Incremented time: 345600 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - Fe_di_ox -3.110e-006 1.000e+000 Fe_di -1 - Fe_tri 1 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -7.777e-007 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.020e-002 1.020e-002 - Fe_di 8.470e-005 8.470e-005 - Fe_tri 1.530e-005 1.530e-005 - Na 1.000e-002 1.000e-002 - -----------------------------Description of solution---------------------------- - - pH = 4.881 Charge balance - pe = 15.748 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1204 - Density (g/cm3) = 0.99747 - Volume (L) = 1.00315 - Activity of water = 1.000 - Ionic strength = 1.028e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.553e-005 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.377e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 40 - Total H = 1.110124e+002 - Total O = 5.550677e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.441e-005 1.315e-005 -4.841 -4.881 -0.040 0.00 - OH- 8.561e-010 7.695e-010 -9.067 -9.114 -0.046 -4.03 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07 -Cl 1.020e-002 - Cl- 1.020e-002 9.175e-003 -1.991 -2.037 -0.046 18.14 - Fe_diCl+ 7.768e-007 6.997e-007 -6.110 -6.155 -0.045 (0) - Fe_triCl+2 4.415e-010 2.907e-010 -9.355 -9.537 -0.182 (0) - Fe_triCl2+ 1.322e-011 1.191e-011 -10.879 -10.924 -0.045 (0) - Fe_triCl3 1.090e-014 1.093e-014 -13.962 -13.961 0.001 (0) -Fe_di 8.470e-005 - Fe_di+2 8.392e-005 5.525e-005 -4.076 -4.258 -0.182 (0) - Fe_diCl+ 7.768e-007 6.997e-007 -6.110 -6.155 -0.045 (0) - Fe_diOH+ 1.475e-009 1.328e-009 -8.831 -8.877 -0.045 (0) -Fe_tri 1.530e-005 - Fe_tri(OH)2+ 1.439e-005 1.296e-005 -4.842 -4.887 -0.045 (0) - Fe_triOH+2 7.821e-007 5.149e-007 -6.107 -6.288 -0.182 (0) - Fe_tri(OH)3 1.266e-007 1.269e-007 -6.897 -6.896 0.001 (0) - Fe_tri+3 2.687e-009 1.049e-009 -8.571 -8.979 -0.408 (0) - Fe_triCl+2 4.415e-010 2.907e-010 -9.355 -9.537 -0.182 (0) - Fe_tri2(OH)2+4 3.799e-011 7.136e-012 -10.420 -11.147 -0.726 (0) - Fe_triCl2+ 1.322e-011 1.191e-011 -10.879 -10.924 -0.045 (0) - Fe_tri(OH)4- 9.771e-012 8.802e-012 -11.010 -11.055 -0.045 (0) - Fe_tri3(OH)4+5 2.635e-013 1.933e-014 -12.579 -13.714 -1.135 (0) - Fe_triCl3 1.090e-014 1.093e-014 -13.962 -13.961 0.001 (0) -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 -Na 1.000e-002 - Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 - NaOH 6.926e-022 6.942e-022 -21.160 -21.158 0.001 (0) -O(0) 5.465e-004 - O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Goethite 6.66 5.66 -1.00 Fe_triOOH - H2(g) -41.31 -44.41 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.65 -4.08 1.57 NaCl - O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - -Reaction step 9. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 172800 seconds (Incremented time: 518400 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - Fe_di_ox -2.172e-006 1.000e+000 Fe_di -1 - Fe_tri 1 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -5.431e-007 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.020e-002 1.020e-002 - Fe_di 8.253e-005 8.253e-005 - Fe_tri 1.747e-005 1.747e-005 - Na 1.000e-002 1.000e-002 - -----------------------------Description of solution---------------------------- - - pH = 4.826 Charge balance - pe = 15.803 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1204 - Density (g/cm3) = 0.99747 - Volume (L) = 1.00315 - Activity of water = 1.000 - Ionic strength = 1.028e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.771e-005 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.593e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 40 - Total H = 1.110124e+002 - Total O = 5.550677e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.635e-005 1.492e-005 -4.786 -4.826 -0.040 0.00 - OH- 7.543e-010 6.780e-010 -9.122 -9.169 -0.046 -4.03 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.07 -Cl 1.020e-002 - Cl- 1.020e-002 9.175e-003 -1.991 -2.037 -0.046 18.14 - Fe_diCl+ 7.569e-007 6.818e-007 -6.121 -6.166 -0.045 (0) - Fe_triCl+2 6.454e-010 4.249e-010 -9.190 -9.372 -0.182 (0) - Fe_triCl2+ 1.933e-011 1.742e-011 -10.714 -10.759 -0.045 (0) - Fe_triCl3 1.594e-014 1.598e-014 -13.798 -13.796 0.001 (0) -Fe_di 8.253e-005 - Fe_di+2 8.177e-005 5.383e-005 -4.087 -4.269 -0.182 (0) - Fe_diCl+ 7.569e-007 6.818e-007 -6.121 -6.166 -0.045 (0) - Fe_diOH+ 1.266e-009 1.140e-009 -8.898 -8.943 -0.045 (0) -Fe_tri 1.747e-005 - Fe_tri(OH)2+ 1.633e-005 1.471e-005 -4.787 -4.832 -0.045 (0) - Fe_triOH+2 1.008e-006 6.633e-007 -5.997 -6.178 -0.182 (0) - Fe_tri(OH)3 1.267e-007 1.270e-007 -6.897 -6.896 0.001 (0) - Fe_tri+3 3.928e-009 1.534e-009 -8.406 -8.814 -0.408 (0) - Fe_triCl+2 6.454e-010 4.249e-010 -9.190 -9.372 -0.182 (0) - Fe_tri2(OH)2+4 6.303e-011 1.184e-011 -10.200 -10.927 -0.726 (0) - Fe_triCl2+ 1.933e-011 1.742e-011 -10.714 -10.759 -0.045 (0) - Fe_tri(OH)4- 8.612e-012 7.758e-012 -11.065 -11.110 -0.045 (0) - Fe_tri3(OH)4+5 4.963e-013 3.641e-014 -12.304 -13.439 -1.135 (0) - Fe_triCl3 1.594e-014 1.598e-014 -13.798 -13.796 0.001 (0) -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 -Na 1.000e-002 - Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 - NaOH 6.103e-022 6.117e-022 -21.214 -21.213 0.001 (0) -O(0) 5.465e-004 - O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Goethite 6.66 5.66 -1.00 Fe_triOOH - H2(g) -41.31 -44.41 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.65 -4.08 1.57 NaCl - O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - -Reaction step 10. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 172800 seconds (Incremented time: 691200 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - Fe_di_ox -1.723e-006 1.000e+000 Fe_di -1 - Fe_tri 1 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -4.308e-007 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.020e-002 1.020e-002 - Fe_di 8.080e-005 8.080e-005 - Fe_tri 1.920e-005 1.920e-005 - Na 1.000e-002 1.000e-002 - -----------------------------Description of solution---------------------------- - - pH = 4.787 Charge balance - pe = 15.842 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1205 - Density (g/cm3) = 0.99747 - Volume (L) = 1.00315 - Activity of water = 1.000 - Ionic strength = 1.028e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.943e-005 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.265e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 40 - Total H = 1.110124e+002 - Total O = 5.550677e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.788e-005 1.631e-005 -4.748 -4.787 -0.040 0.00 - OH- 6.901e-010 6.203e-010 -9.161 -9.207 -0.046 -4.03 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.07 -Cl 1.020e-002 - Cl- 1.020e-002 9.175e-003 -1.991 -2.037 -0.046 18.14 - Fe_diCl+ 7.411e-007 6.676e-007 -6.130 -6.175 -0.045 (0) - Fe_triCl+2 8.433e-010 5.552e-010 -9.074 -9.256 -0.182 (0) - Fe_triCl2+ 2.526e-011 2.275e-011 -10.598 -10.643 -0.045 (0) - Fe_triCl3 2.083e-014 2.088e-014 -13.681 -13.680 0.001 (0) -Fe_di 8.080e-005 - Fe_di+2 8.006e-005 5.271e-005 -4.097 -4.278 -0.182 (0) - Fe_diCl+ 7.411e-007 6.676e-007 -6.130 -6.175 -0.045 (0) - Fe_diOH+ 1.134e-009 1.021e-009 -8.945 -8.991 -0.045 (0) -Fe_tri 1.920e-005 - Fe_tri(OH)2+ 1.786e-005 1.609e-005 -4.748 -4.794 -0.045 (0) - Fe_triOH+2 1.204e-006 7.928e-007 -5.919 -6.101 -0.182 (0) - Fe_tri(OH)3 1.267e-007 1.270e-007 -6.897 -6.896 0.001 (0) - Fe_tri+3 5.132e-009 2.004e-009 -8.290 -8.698 -0.408 (0) - Fe_triCl+2 8.433e-010 5.552e-010 -9.074 -9.256 -0.182 (0) - Fe_tri2(OH)2+4 9.004e-011 1.692e-011 -10.046 -10.772 -0.726 (0) - Fe_triCl2+ 2.526e-011 2.275e-011 -10.598 -10.643 -0.045 (0) - Fe_tri(OH)4- 7.880e-012 7.098e-012 -11.103 -11.149 -0.045 (0) - Fe_tri3(OH)4+5 7.750e-013 5.687e-014 -12.111 -13.245 -1.134 (0) - Fe_triCl3 2.083e-014 2.088e-014 -13.681 -13.680 0.001 (0) -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 -Na 1.000e-002 - Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 - NaOH 5.583e-022 5.596e-022 -21.253 -21.252 0.001 (0) -O(0) 5.465e-004 - O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Goethite 6.66 5.66 -1.00 Fe_triOOH - H2(g) -41.31 -44.41 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.65 -4.08 1.57 NaCl - O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - -Reaction step 11. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 172800 seconds (Incremented time: 864000 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - Fe_di_ox -1.451e-006 1.000e+000 Fe_di -1 - Fe_tri 1 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -3.627e-007 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.020e-002 1.020e-002 - Fe_di 7.935e-005 7.935e-005 - Fe_tri 2.065e-005 2.065e-005 - Na 1.000e-002 1.000e-002 - -----------------------------Description of solution---------------------------- - - pH = 4.758 Charge balance - pe = 15.872 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1205 - Density (g/cm3) = 0.99747 - Volume (L) = 1.00315 - Activity of water = 1.000 - Ionic strength = 1.028e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 2.088e-005 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.574e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 40 - Total H = 1.110124e+002 - Total O = 5.550677e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.915e-005 1.747e-005 -4.718 -4.758 -0.040 0.00 - OH- 6.443e-010 5.791e-010 -9.191 -9.237 -0.046 -4.03 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.07 -Cl 1.020e-002 - Cl- 1.020e-002 9.175e-003 -1.991 -2.037 -0.046 18.14 - Fe_diCl+ 7.278e-007 6.556e-007 -6.138 -6.183 -0.045 (0) - Fe_triCl+2 1.036e-009 6.823e-010 -8.985 -9.166 -0.182 (0) - Fe_triCl2+ 3.104e-011 2.796e-011 -10.508 -10.553 -0.045 (0) - Fe_triCl3 2.559e-014 2.565e-014 -13.592 -13.591 0.001 (0) -Fe_di 7.935e-005 - Fe_di+2 7.862e-005 5.177e-005 -4.104 -4.286 -0.182 (0) - Fe_diCl+ 7.278e-007 6.556e-007 -6.138 -6.183 -0.045 (0) - Fe_diOH+ 1.040e-009 9.366e-010 -8.983 -9.028 -0.045 (0) -Fe_tri 2.065e-005 - Fe_tri(OH)2+ 1.913e-005 1.723e-005 -4.718 -4.764 -0.045 (0) - Fe_triOH+2 1.382e-006 9.096e-007 -5.860 -6.041 -0.182 (0) - Fe_tri(OH)3 1.267e-007 1.270e-007 -6.897 -6.896 0.001 (0) - Fe_tri+3 6.306e-009 2.462e-009 -8.200 -8.609 -0.408 (0) - Fe_triCl+2 1.036e-009 6.823e-010 -8.985 -9.166 -0.182 (0) - Fe_tri2(OH)2+4 1.185e-010 2.227e-011 -9.926 -10.652 -0.726 (0) - Fe_triCl2+ 3.104e-011 2.796e-011 -10.508 -10.553 -0.045 (0) - Fe_tri(OH)4- 7.358e-012 6.628e-012 -11.133 -11.179 -0.045 (0) - Fe_tri3(OH)4+5 1.093e-012 8.019e-014 -11.961 -13.096 -1.134 (0) - Fe_triCl3 2.559e-014 2.565e-014 -13.592 -13.591 0.001 (0) -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 -Na 1.000e-002 - Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 - NaOH 5.213e-022 5.225e-022 -21.283 -21.282 0.001 (0) -O(0) 5.465e-004 - O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Goethite 6.66 5.66 -1.00 Fe_triOOH - H2(g) -41.31 -44.41 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.65 -4.08 1.57 NaCl - O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - ------------------------------- -End of Run after 0.74 Seconds. ------------------------------- - diff --git a/examples_pc/ex9.sel b/examples_pc/ex9.sel deleted file mode 100644 index 1faabefa..00000000 --- a/examples_pc/ex9.sel +++ /dev/null @@ -1,13 +0,0 @@ - Days Fe(2) Fe(3) pH si_goethite - 0.0000e+000 1.0000e+002 0.0000e+000 7.0000e+000 -9.9990e+001 - 1.1574e-003 9.8934e+001 1.0659e+000 6.0444e+000 6.6428e+000 - 5.7870e-003 9.8192e+001 1.8075e+000 5.8065e+000 6.6545e+000 - 4.1667e-002 9.6567e+001 3.4332e+000 5.5216e+000 6.6603e+000 - 1.6667e-001 9.4600e+001 5.4003e+000 5.3238e+000 6.6621e+000 - 4.1667e-001 9.2711e+001 7.2889e+000 5.1945e+000 6.6628e+000 - 1.0000e+000 9.0288e+001 9.7124e+000 5.0720e+000 6.6633e+000 - 2.0000e+000 8.7808e+001 1.2192e+001 4.9760e+000 6.6635e+000 - 4.0000e+000 8.4698e+001 1.5302e+001 4.8811e+000 6.6638e+000 - 6.0000e+000 8.2526e+001 1.7474e+001 4.8262e+000 6.6639e+000 - 8.0000e+000 8.0803e+001 1.9197e+001 4.7875e+000 6.6640e+000 - 1.0000e+001 7.9352e+001 2.0648e+001 4.7577e+000 6.6640e+000